From a09955baef6458dcff568e6f4e2ae5f3bae6ecf4 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sat, 13 Jul 2024 18:04:22 +0900 Subject: [PATCH 1/5] Include velph in phelel --- src/velph/__init__.py | 5 + src/velph/cli/__init__.py | 24 + src/velph/cli/el_bands/__init__.py | 66 + src/velph/cli/el_bands/generate.py | 96 + src/velph/cli/el_bands/plot.py | 113 + src/velph/cli/generate/__init__.py | 61 + src/velph/cli/hints/__init__.py | 102 + src/velph/cli/init/__init__.py | 335 + src/velph/cli/init/init.py | 1160 ++ src/velph/cli/nac/__init__.py | 31 + src/velph/cli/nac/generate.py | 55 + src/velph/cli/ph_bands/__init__.py | 57 + src/velph/cli/ph_bands/generate.py | 75 + src/velph/cli/ph_bands/plot.py | 75 + src/velph/cli/relax/__init__.py | 46 + src/velph/cli/relax/generate.py | 69 + src/velph/cli/selfenergy/__init__.py | 86 + src/velph/cli/selfenergy/generate.py | 209 + src/velph/cli/supercell/__init__.py | 158 + src/velph/cli/supercell/differentiate.py | 67 + src/velph/cli/supercell/generate.py | 136 + src/velph/cli/supercell/init.py | 125 + src/velph/cli/supercell/phonopy.py | 72 + src/velph/cli/transport/__init__.py | 65 + src/velph/cli/transport/generate.py | 16 + src/velph/cli/utils.py | 469 + src/velph/cli/vasp/__init__.py | 17 + src/velph/cli/vasp/band/__init__.py | 35 + src/velph/cli/vasp/dos/__init__.py | 34 + src/velph/cli/vasp/nonscf/__init__.py | 31 + src/velph/templates/__init__.py | 157 + src/velph/utils/__init__.py | 1 + src/velph/utils/scheduler.py | 103 + src/velph/utils/vasp.py | 384 + test/conftest.py | 3 +- test/cui/test_phelel_cui.py | 1 - test/interface/test_phelel_yaml.py | 5 +- test/interface/vasp/test_derivatives.py | 1 - test/test_api_phelel.py | 1 - test/utils/test_lattice_points.py | 1 - test/utils/test_spherical_harmonics.py | 1 - test/utils/test_spinor.py | 1 - test/velph/__init__.py | 1 + test/velph/cli/__init__.py | 1 + test/velph/cli/init/POSCAR_NaCl | 15 + test/velph/cli/init/POSCAR_Ti | 10 + test/velph/cli/init/test_cmd_init.py | 496 + .../differentiate/C111/phelel_disp_C111.yaml | 180 + .../supercell/disp-000/LOCAL-POTENTIAL.bin.xz | Bin 0 -> 316772 bytes .../C111/supercell/disp-000/PAW-OVERLAP.bin | Bin 0 -> 8192 bytes .../C111/supercell/disp-000/PAW-Rnij.bin | Bin 0 -> 16384 bytes .../C111/supercell/disp-000/PAW-STRENGTH.bin | Bin 0 -> 8192 bytes .../C111/supercell/disp-000/inwap.yaml | 489 + .../C111/supercell/disp-000/vasprun.xml.xz | Bin 0 -> 10064 bytes .../supercell/disp-001/LOCAL-POTENTIAL.bin.xz | Bin 0 -> 340892 bytes .../C111/supercell/disp-001/PAW-OVERLAP.bin | Bin 0 -> 8192 bytes .../C111/supercell/disp-001/PAW-Rnij.bin | Bin 0 -> 16384 bytes .../C111/supercell/disp-001/PAW-STRENGTH.bin | Bin 0 -> 8192 bytes .../C111/supercell/disp-001/inwap.yaml | 489 + .../C111/supercell/disp-001/vasprun.xml | 11204 ++++++++++++++++ .../differentiate/phelel_disp_C111-222.yaml | 420 + .../differentiate/phelel_disp_C222.yaml | 633 + .../differentiate/test_differentiate.py | 52 + .../init/nac_Bi2Te3_ucell/nac/vasprun.xml | 2902 ++++ .../nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py | 151 + .../init/nac_NaCl_pcell/nac/vasprun.xml | 1807 +++ .../nac_NaCl_pcell/test_nac_NaCl_pcell.py | 112 + .../init/nac_NaCl_ucell/nac/vasprun.xml | 1986 +++ .../nac_NaCl_ucell/test_nac_NaCl_ucell.py | 112 + .../cli/supercell/init/test_supercell_init.py | 97 + .../velph/cli/test_unitls_kspacing_to_mesh.py | 41 + test/velph/cli/test_utils.py | 85 + test/velph/conftest.py | 198 + test/velph/utils/__init__.py | 1 + test/velph/utils/fftchk.dat.bz2 | Bin 0 -> 1393 bytes test/velph/utils/test_scheduler.py | 116 + test/velph/utils/test_vasp.py | 382 + test/velph/workflows/__init__.py | 1 + test/velph/workflows/test_symmetrize.py | 1 + 79 files changed, 26520 insertions(+), 11 deletions(-) create mode 100644 src/velph/__init__.py create mode 100644 src/velph/cli/__init__.py create mode 100644 src/velph/cli/el_bands/__init__.py create mode 100644 src/velph/cli/el_bands/generate.py create mode 100644 src/velph/cli/el_bands/plot.py create mode 100644 src/velph/cli/generate/__init__.py create mode 100644 src/velph/cli/hints/__init__.py create mode 100644 src/velph/cli/init/__init__.py create mode 100644 src/velph/cli/init/init.py create mode 100644 src/velph/cli/nac/__init__.py create mode 100644 src/velph/cli/nac/generate.py create mode 100644 src/velph/cli/ph_bands/__init__.py create mode 100644 src/velph/cli/ph_bands/generate.py create mode 100644 src/velph/cli/ph_bands/plot.py create mode 100644 src/velph/cli/relax/__init__.py create mode 100644 src/velph/cli/relax/generate.py create mode 100644 src/velph/cli/selfenergy/__init__.py create mode 100644 src/velph/cli/selfenergy/generate.py create mode 100644 src/velph/cli/supercell/__init__.py create mode 100644 src/velph/cli/supercell/differentiate.py create mode 100644 src/velph/cli/supercell/generate.py create mode 100644 src/velph/cli/supercell/init.py create mode 100644 src/velph/cli/supercell/phonopy.py create mode 100644 src/velph/cli/transport/__init__.py create mode 100644 src/velph/cli/transport/generate.py create mode 100644 src/velph/cli/utils.py create mode 100644 src/velph/cli/vasp/__init__.py create mode 100644 src/velph/cli/vasp/band/__init__.py create mode 100644 src/velph/cli/vasp/dos/__init__.py create mode 100644 src/velph/cli/vasp/nonscf/__init__.py create mode 100644 src/velph/templates/__init__.py create mode 100644 src/velph/utils/__init__.py create mode 100644 src/velph/utils/scheduler.py create mode 100644 src/velph/utils/vasp.py create mode 100644 test/velph/__init__.py create mode 100644 test/velph/cli/__init__.py create mode 100644 test/velph/cli/init/POSCAR_NaCl create mode 100644 test/velph/cli/init/POSCAR_Ti create mode 100644 test/velph/cli/init/test_cmd_init.py create mode 100644 test/velph/cli/supercell/differentiate/C111/phelel_disp_C111.yaml create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-OVERLAP.bin create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-Rnij.bin create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-STRENGTH.bin create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-000/inwap.yaml create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-000/vasprun.xml.xz create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-001/LOCAL-POTENTIAL.bin.xz create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-OVERLAP.bin create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-Rnij.bin create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-STRENGTH.bin create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-001/inwap.yaml create mode 100644 test/velph/cli/supercell/differentiate/C111/supercell/disp-001/vasprun.xml create mode 100644 test/velph/cli/supercell/differentiate/phelel_disp_C111-222.yaml create mode 100644 test/velph/cli/supercell/differentiate/phelel_disp_C222.yaml create mode 100644 test/velph/cli/supercell/differentiate/test_differentiate.py create mode 100644 test/velph/cli/supercell/init/nac_Bi2Te3_ucell/nac/vasprun.xml create mode 100644 test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py create mode 100644 test/velph/cli/supercell/init/nac_NaCl_pcell/nac/vasprun.xml create mode 100644 test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py create mode 100644 test/velph/cli/supercell/init/nac_NaCl_ucell/nac/vasprun.xml create mode 100644 test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py create mode 100644 test/velph/cli/supercell/init/test_supercell_init.py create mode 100644 test/velph/cli/test_unitls_kspacing_to_mesh.py create mode 100644 test/velph/cli/test_utils.py create mode 100644 test/velph/conftest.py create mode 100644 test/velph/utils/__init__.py create mode 100644 test/velph/utils/fftchk.dat.bz2 create mode 100644 test/velph/utils/test_scheduler.py create mode 100644 test/velph/utils/test_vasp.py create mode 100644 test/velph/workflows/__init__.py create mode 100644 test/velph/workflows/test_symmetrize.py diff --git a/src/velph/__init__.py b/src/velph/__init__.py new file mode 100644 index 0000000..e806f7d --- /dev/null +++ b/src/velph/__init__.py @@ -0,0 +1,5 @@ +"""velph module.""" + +from velph import cli # noqa F401 +from velph import templates # noqa F401 +from velph import utils # noqa F401 diff --git a/src/velph/cli/__init__.py b/src/velph/cli/__init__.py new file mode 100644 index 0000000..9fb128e --- /dev/null +++ b/src/velph/cli/__init__.py @@ -0,0 +1,24 @@ +"""velph command line tool module.""" + +import click + + +@click.group() +@click.help_option("-h", "--help") +def cmd_root(): + """Command-line utility to help VASP el-ph calculation.""" + pass + + +from velph.cli.el_bands import cmd_el_bands # noqa F401 +from velph.cli.generate import cmd_generate # noqa F401 +from velph.cli.hints import cmd_hints # noqa F401 +from velph.cli.init import cmd_init # noqa F401 +from velph.cli.nac import cmd_nac # noqa F401 +from velph.cli.ph_bands import cmd_ph_bands # noqa F401 +from velph.cli.relax import cmd_relax # noqa F401 + +# The followings are written here to avoid ciclic import but needed. +from velph.cli.selfenergy import cmd_selfenergy # noqa F401 +from velph.cli.supercell import cmd_supercell # noqa F401 +from velph.cli.transport import cmd_transport # noqa F401 diff --git a/src/velph/cli/el_bands/__init__.py b/src/velph/cli/el_bands/__init__.py new file mode 100644 index 0000000..0de1933 --- /dev/null +++ b/src/velph/cli/el_bands/__init__.py @@ -0,0 +1,66 @@ +"""velph command line tool / velph-el_bands.""" + +from __future__ import annotations + +import pathlib + +import click + +from velph.cli import cmd_root +from velph.cli.el_bands.generate import write_input_files +from velph.cli.el_bands.plot import plot_el_bandstructures + + +@cmd_root.group("el_bands") +@click.help_option("-h", "--help") +def cmd_el_bands(): + """Choose electronic band structure options.""" + pass + + +# +# velph el_bands generate +# +@cmd_el_bands.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str): + """Generate input files to plot electronic band structure.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + write_input_files(pathlib.Path(toml_filename)) + + +# +# velph el_bands plot +# +@cmd_el_bands.command("plot") +@click.option( + "--window", + required=True, + type=(float, float), + help="Energy window, emin and emax with respect to Fermi level.", +) +@click.help_option("-h", "--help") +def cmd_plot(window: tuple[float, float]): + """Plot electronic band structure.""" + vaspout_filename_bands = pathlib.Path("el_bands/bands/vaspout.h5") + if vaspout_filename_bands.exists(): + vaspout_filename_dos = pathlib.Path("el_bands/dos/vaspout.h5") + if vaspout_filename_bands.exists(): + click.echo(f'Found "{vaspout_filename_dos}". DOS will be plotted.') + plot_el_bandstructures( + window, + vaspout_filename_bands, + vaspout_filename_dos=vaspout_filename_dos, + ) + else: + plot_el_bandstructures(window, vaspout_filename_bands) + else: + click.echo(f'"{vaspout_filename_bands}" not found.') diff --git a/src/velph/cli/el_bands/generate.py b/src/velph/cli/el_bands/generate.py new file mode 100644 index 0000000..a44ba7e --- /dev/null +++ b/src/velph/cli/el_bands/generate.py @@ -0,0 +1,96 @@ +"""Implementation of velph-relax-generate.""" + +import copy +import pathlib +import shutil + +import click +import tomli +from phonopy.interface.calculator import write_crystal_structure +from phonopy.structure.atoms import parse_cell_dict + +from velph.cli.utils import ( + assert_kpoints_mesh_symmetry, + get_scheduler_dict, + write_incar, + write_kpoints_line_mode, + write_kpoints_mesh_mode, + write_launch_script, +) + + +def write_input_files(toml_filename: pathlib.Path) -> None: + """Generate VASP inputs to generate electronc band structure.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + main_directory_name = "el_bands" + main_directory = pathlib.Path(main_directory_name) + main_directory.mkdir(parents=True, exist_ok=True) + + for calc_type in ("bands", "dos"): + directory_name = f"{main_directory_name}/{calc_type}" + directory = pathlib.Path(directory_name) + directory.mkdir(parents=True, exist_ok=True) + + # POSCAR + primitive = parse_cell_dict(toml_dict["primitive_cell"]) + write_crystal_structure(directory / "POSCAR", primitive) + + # INCAR + if calc_type == "bands": + incar_dict = copy.deepcopy(toml_dict["vasp"]["el_bands"]["incar"]) + for key in toml_dict["vasp"]["el_bands"]["incar"]: + if key.lower().strip() in ("lorbit", "nedos"): + del incar_dict[key] + write_incar(incar_dict, directory, cell=primitive) + elif calc_type == "dos": + write_incar( + toml_dict["vasp"]["el_bands"]["incar"], directory, cell=primitive + ) + + # KPOINTS + kpoints_dict = toml_dict["vasp"]["el_bands"]["kpoints"] + assert_kpoints_mesh_symmetry(toml_dict, kpoints_dict, primitive) + write_kpoints_mesh_mode( + toml_dict["vasp"]["el_bands"]["incar"], + directory, + "vasp.el_bands.kpoints", + toml_dict["vasp"]["el_bands"]["kpoints"], + ) + + # KPOINTS_OPT + if calc_type == "bands": + write_kpoints_line_mode( + primitive, + directory, + "vasp.el_bands.kpoints_opt", + toml_dict["vasp"]["el_bands"]["kpoints_opt"], + kpoints_filename="KPOINTS_OPT", + ) + elif calc_type == "dos": + if "kpoints_dense" not in toml_dict["vasp"]["el_bands"]: + raise RuntimeError( + "[vasp.el_bands.kpoints_dense] section is necessary " + "for electronic DOS calculation." + ) + kpoints_dense_dict = toml_dict["vasp"]["el_bands"]["kpoints_dense"] + assert_kpoints_mesh_symmetry(toml_dict, kpoints_dense_dict, primitive) + write_kpoints_mesh_mode( + toml_dict["vasp"]["el_bands"]["incar"], + directory, + "vasp.el_bands.kpoints", + kpoints_dense_dict, + kpoints_filename="KPOINTS_OPT", + ) + + # POTCAR + if pathlib.Path("POTCAR").exists(): + shutil.copy2(pathlib.Path("POTCAR"), directory / "POTCAR") + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, "el_bands") + write_launch_script(scheduler_dict, directory) + + click.echo(f'VASP input files were made in "{directory_name}".') diff --git a/src/velph/cli/el_bands/plot.py b/src/velph/cli/el_bands/plot.py new file mode 100644 index 0000000..54de1bb --- /dev/null +++ b/src/velph/cli/el_bands/plot.py @@ -0,0 +1,113 @@ +"""Implementation of velph-el_bands-plot.""" + +from __future__ import annotations + +import pathlib +from typing import Optional + +import click +import h5py +import matplotlib.pyplot as plt + +from velph.cli.utils import ( + get_distances_along_BZ_path, + get_reclat_from_vaspout, + get_special_points, +) + + +def plot_el_bandstructures( + window: tuple[float, float], + vaspout_filename_bands: pathlib.Path, + vaspout_filename_dos: Optional[pathlib.Path] = None, + plot_filename: pathlib.Path = pathlib.Path("el_bands/el_bands.pdf"), +): + """Plot electronic band structure. + + Parameters + ---------- + window : tuple(float, float) + Energy window to draw band structure in eV with respect to Fermi level. + vaspout_filename_bands : pathlib.Path + Filename of vaspout.h5 of band structure. + vaspout_filename_dos : pathlib.Path + Filename of vaspout.h5 of DOS. + plot_filename : pathlib.Path, optional + File name of band structure plot. + + """ + f_h5py_bands = h5py.File(vaspout_filename_bands) + + if vaspout_filename_dos: + f_h5py_dos = h5py.File(vaspout_filename_dos) + _, axs = plt.subplots(1, 2, gridspec_kw={"width_ratios": [3, 1]}) + _plot_bands(axs[0], f_h5py_bands, window) + _plot_dos(axs[1], f_h5py_dos, axs[0]) + else: + _, ax = plt.subplots() + _plot_bands(ax, f_h5py_bands, window) + plt.rcParams["pdf.fonttype"] = 42 + plt.tight_layout() + plt.savefig(plot_filename) + plt.close() + + click.echo(f'Electronic band structure plot was saved in "{plot_filename}".') + + +def _plot_bands(ax, f_h5py, window: tuple[float, float]): + emin = window[0] + emax = window[1] + + efermi = f_h5py["results"]["electron_dos"]["efermi"][()] + eigvals = f_h5py["results"]["electron_eigenvalues_kpoints_opt"]["eigenvalues"] + + reclat = get_reclat_from_vaspout(f_h5py) + # k-points in reduced coordinates + kpoint_coords = f_h5py["results"]["electron_eigenvalues_kpoints_opt"][ + "kpoint_coords" + ] + # Special point labels + labels = [ + label.decode("utf-8") + for label in f_h5py["input"]["kpoints_opt"]["labels_kpoints"][:] + ] + nk_per_seg = f_h5py["input"]["kpoints_opt"]["number_kpoints"][()] + nk_total = len(kpoint_coords) + k_cart = kpoint_coords @ reclat + n_segments = nk_total // nk_per_seg + assert n_segments * nk_per_seg == nk_total + distances = get_distances_along_BZ_path(nk_total, n_segments, nk_per_seg, k_cart) + points, labels_at_points = get_special_points( + labels, distances, n_segments, nk_per_seg, nk_total + ) + + ax.plot(distances, eigvals[0, :, :], ".k") + ax.hlines(efermi, distances[0], distances[-1], "r") + for x in points[1:-1]: + ax.vlines(x, efermi + emin, efermi + emax, "k") + ax.set_xlim(distances[0], distances[-1]) + ax.set_xticks(points) + ax.set_xticklabels(labels_at_points) + ax.set_ylim(efermi + emin, efermi + emax) + ax.set_ylabel("E[eV]", fontsize=14) + + +def _plot_dos(ax, f_h5py, ax_bands): + efermi = f_h5py["results"]["electron_dos_kpoints_opt"]["efermi"][()] + dos = f_h5py["results"]["electron_dos_kpoints_opt"]["dos"][0, :] + energies = f_h5py["results"]["electron_dos_kpoints_opt"]["energies"][:] + ax.plot(dos, energies, "-k") + ymin, ymax = ax_bands.get_ylim() + i_min = 0 + i_max = 0 + for i, val in enumerate(energies): + if val < ymin: + i_min = i + if val > ymax: + i_max = i + break + xmax = dos[i_min:i_max].max() * 1.1 + ax.hlines(efermi, 0, xmax, "r") + ax.set_xlim(0, xmax) + ax.set_ylim(ymin, ymax) + ax.yaxis.tick_right() diff --git a/src/velph/cli/generate/__init__.py b/src/velph/cli/generate/__init__.py new file mode 100644 index 0000000..43e19b2 --- /dev/null +++ b/src/velph/cli/generate/__init__.py @@ -0,0 +1,61 @@ +"""velph command line tool / velph-generate.""" + +import pathlib + +import click +import tomli +from phonopy.interface.calculator import write_crystal_structure +from phonopy.structure.atoms import parse_cell_dict + +from velph.cli import cmd_root + + +# +# velph generate +# +@cmd_root.command("generate") +@click.option( + "-f", + "toml_filename", + nargs=1, + type=click.Path(exists=True), + default="velph.toml", + show_default=True, + help="Specify velph.toml", +) +@click.option( + "--prefix", + nargs=1, + type=click.Path(), + default="POSCAR", + show_default=True, + help="{prefix}-unitcell, {prefix}-primitive", +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str, prefix: str): + """Write POSCAR-unitcell and POSCAR-primitive. + + Filename prefix "POSCAR" can be replaced using the "prefix" option. + + """ + _run_generate(toml_filename, prefix) + + +def _run_generate(toml_filename: str, prefix: str) -> None: + """Generate {prefix}-unitcell and {prefix}-primitive.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + filename = f"{prefix}-unitcell" + _write_cell(filename, toml_dict["unitcell"]) + if "primitive_cell" in toml_dict: + filename = f"{prefix}-primitive" + _write_cell(filename, toml_dict["primitive_cell"]) + + +def _write_cell(filename, toml_cell_dict): + if pathlib.Path(filename).exists(): + click.echo(f'"{filename}" was not overwritten because it exists.', err=True) + else: + write_crystal_structure(filename, parse_cell_dict(toml_cell_dict)) + click.echo(f'"{filename}" was generated.', err=True) diff --git a/src/velph/cli/hints/__init__.py b/src/velph/cli/hints/__init__.py new file mode 100644 index 0000000..07fd4ed --- /dev/null +++ b/src/velph/cli/hints/__init__.py @@ -0,0 +1,102 @@ +"""velph command line tool / velph-hints.""" + +import click + +from velph.cli import cmd_root + + +# +# velph hints +# +@cmd_root.command("hints") +def cmd_hints(): + """Show velph command hints.""" + _show_hints("velph.toml") + + +def _show_hints(toml_filename: str): + """Show hints.""" + click.echo( + "------------------------------- velph hints -------------------------------" + ) + click.echo('To see detailed options, "velph ... --help".') + click.echo("") + click.echo("# Initialization") + click.echo('1. "velph init --help": List velph-init options.') + click.echo(f'2. "velph init POSCAR_TYPE_FILE FOLDER": Generate "{toml_filename}".') + click.echo( + '3. "velph generate": Generate standardized unit cell and primitive cell.' + ) + click.echo("4. Confirm if space-group-type is the expected one.") + click.echo('5. Otherwise restart from step 1 using "--tolerance" option.') + click.echo("") + click.echo("# Unit cell relaxation (optional)") + click.echo(f'1. Modify [vasp.relax] section in "{toml_filename}".') + click.echo('2. "velph relax generate": Generate input files.') + click.echo("3. Run VASP.") + click.echo( + '4. Restart from # Initialization using "CONTCAR" then skip ' + "# Unit cell relaxation." + ) + click.echo() + click.echo("# Electronic band structure calculation") + click.echo(f'1. Modify [vasp.el_bands] sections in "{toml_filename}".') + click.echo( + '2. "velph el_bands generate": Generate input files for electronic band ' + "structure." + ) + click.echo("3. Run VASP in el_bands directories.") + click.echo( + '4. "velph el_bands plot --window -3 4" to plot the bands from Ef-3 to Ef+4' + ) + click.echo() + click.echo("# NAC calculation (optional)") + click.echo(f'1. Modify [vasp.nac] section in "{toml_filename}".') + click.echo('2. "velph nac generate": Generate input files.') + click.echo("3. Run VASP.") + click.echo() + click.echo("# Supercell calculation") + click.echo(f'1. Modify [vasp.supercell] section in "{toml_filename}".') + click.echo('2. "velph supercell init": Prepare finite displacement calculation. ') + click.echo(" NAC parameters are read when NAC calculation is available.") + click.echo('3. "velph supercell generate": Generate input files.') + click.echo("4. Run VASP.") + click.echo() + click.echo("# Phonon band structure calculation") + click.echo("Result of supercell calculation is necessary.") + click.echo(f'1. Modify [vasp.ph_bands] sections in "{toml_filename}".') + click.echo( + '2. "velph ph_bands generate": Generate input files for phononic band ' + "structure." + ) + click.echo("3. Run VASP in ph_bands directories.") + click.echo('4. "velph ph_bands plot" to plot the phonon bands') + click.echo() + click.echo( + '# Electron self-energy calculation (optional, default for "velph selfenergy")' + ) + click.echo(f'1. Modify [vasp.selfenergy] section in "{toml_filename}".') + click.echo( + '2. (optional) "velph selfenergy generate -d": ' "Dry-run to find FFT-mesh." + ) + click.echo("3. (optional) Run VASP.") + click.echo('4. (optioanl) "velph selfenergy check-fft": Check FFT grid.') + click.echo('5. (optioanl) Modify "fft_mesh" in [phelel] section manually.') + click.echo('6. "velph supercell differentiate": Generate derivatives hdf5 file') + click.echo('7. "velph selfenergy generate": Generate input files') + click.echo() + click.echo("# Other electron-phonon calculation, e.g., transport") + click.echo(f'1. Write [vasp.transport] section in "{toml_filename}".') + click.echo('2. (optioanl) "velph transport generate": ' "Dry-run to find FFT-mesh.") + click.echo("3. (optioanl) Run VASP.") + click.echo('4. (optioanl) "velph transport check-fft": Check FFT grid.') + click.echo('5. (optioanl) Modify "fft_mesh" in [phelel] section manually.') + click.echo('6. "velph supercell differentiate": Generate derivatives hdf5 file') + click.echo('7. "velph transport generate": Generate input files') + click.echo() + click.echo("# Different supercell size for phonon") + click.echo('1. Write "phonon_supercell_dimension" in [phelel] section and') + click.echo("2. Write [vasp.supercell.phonon.*] entry.") + click.echo( + "------------------------------- velph hints -------------------------------" + ) diff --git a/src/velph/cli/init/__init__.py b/src/velph/cli/init/__init__.py new file mode 100644 index 0000000..65d13dc --- /dev/null +++ b/src/velph/cli/init/__init__.py @@ -0,0 +1,335 @@ +"""velph command line tool / velph-init.""" + +import pathlib +import shutil +from typing import Literal, Optional + +import click + +from velph.cli import cmd_root +from velph.cli.init.init import run_init +from velph.cli.utils import ( + DefaultCellChoices, + PrimitiveCellChoice, + VelphFilePaths, + VelphInitParams, +) +from velph.utils.vasp import VaspPotcar + + +# +# velph init +# +@cmd_root.command("init") +@click.argument("cell_filename", nargs=1, type=click.Path()) +@click.argument("project_folder", nargs=1, type=click.Path()) +@click.option( + "--amplitude", + nargs=1, + type=float, + default=None, + help=( + "Distance of displacements in Angstrom. " + f"(amplitude: float, default={VelphInitParams.amplitude})" + ), +) +@click.option( + "--cell-for-nac", + "cell_for_nac", + type=str, + default=None, + help=( + 'Cell choice for NAC, "primitive" or "unitcell" ' + f'(cell_for_relax: str, default="{DefaultCellChoices.nac.value}")' + ), +) +@click.option( + "--cell-for-relax", + "cell_for_relax", + type=str, + default=None, + help=( + 'Cell choice for relax, "primitive" or "unitcell" ' + f'(cell_for_relax: str, default="{DefaultCellChoices.relax.value}")' + ), +) +@click.option( + "--diagonal/--parallel-to-axes", + "diagonal", + type=bool, + default=None, + help=( + "Generate displacements only along axes or not." + f"(diagonal: bool, default={VelphInitParams.diagonal})" + ), +) +@click.option( + "--force", + "force_create", + is_flag=True, + default=None, + help="Create velph.toml even if it already exists.", +) +@click.option( + "--kspacing", + "kspacing", + nargs=1, + type=float, + default=None, + help=( + "Define k-point grid by KSPACING. " + f"(kspacing: float, default={VelphInitParams.kspacing})" + ), +) +@click.option( + "--kspacing-dense", + "kspacing_dense", + nargs=1, + type=float, + default=None, + help=( + "Define dense k-point grid by KSPACING_DENSE. " + f"(kspacing_dense: float, default={VelphInitParams.kspacing_dense})" + ), +) +@click.option( + "--magmom", + "magmom", + type=str, + default=None, + help=( + 'String corresponding to INCAR MAGMOM tag value, e.g., "24*1" or "0 0 1"' + f"(magmom: str, default={VelphInitParams.magmom})" + ), +) +@click.option( + "--max-num-atoms", + "max_num_atoms", + nargs=1, + default=None, + type=int, + help=( + "Determine supercell dimension so that number of atoms in supercell " + "is less than this number. " + f"(max_num_atoms: int, default={VelphInitParams.max_num_atoms})" + ), +) +@click.option( + "--no-find-primitive", + "find_primitive", + is_flag=True, + flag_value=False, + default=None, + help=( + "Disable finding primitive cell in input cell. " + f"(find_primitive: bool, default={VelphInitParams.find_primitive})" + ), +) +@click.option( + "--phelel-nosym", + "phelel_nosym", + is_flag=True, + default=None, + help=( + 'Invoke "phelel --nosym". ' + f"(phelel_nosym: bool, default={VelphInitParams.phelel_nosym})" + ), +) +@click.option( + "--plusminus/--auto", + "plusminus", + type=bool, + default=None, + help=( + "Plus-minus displacements in supercell, otherwise auto. " + f"(plusminus: bool, default={VelphInitParams.plusminus})" + ), +) +@click.option( + "--primitive-cell-choice", + "primitive_cell_choice", + type=str, + default=None, + help=( + 'Primitive cell choice, "standardized" or "reduced" ' + "(primitive_cell_choice: str, " + f'default="{PrimitiveCellChoice.STANDARDIZED.value}")' + ), +) +@click.option( + "--symmetrize-cell", + "symmetrize_cell", + is_flag=True, + default=None, + help=( + "Symmetrize input crystal structure. " + f"(symmetrize_cell: bool, default={VelphInitParams.symmetrize_cell})" + ), +) +@click.option( + "--template-toml", + "template_toml_filename", + nargs=1, + type=click.Path(), + default=None, + help=( + "File name of template in toml to update velph.toml in python's " + "dict.update() style." + ), +) +@click.option( + "--tolerance", + "tolerance", + nargs=1, + type=float, + default=None, + help=( + "Tolerance to find crystal symmetry. " + f"(tolerance: float, default={VelphInitParams.tolerance})" + ), +) +@click.option( + "--toml-filename", + "toml_filename", + nargs=1, + type=click.Path(), + default=None, + help="File name of velph.toml type file to be created.", +) +@click.option( + "--use-grg", + "use_grg", + is_flag=True, + default=None, + help=( + "Use generalized regular grid. " + f"(use_grg: bool, default={VelphInitParams.use_grg})" + ), +) +@click.help_option("-h", "--help") +def cmd_init( + amplitude: Optional[float], + cell_filename: str, + cell_for_nac: Optional[Literal["primitive", "unitcell"]], + cell_for_relax: Optional[Literal["primitive", "unitcell"]], + find_primitive: Optional[bool], + force_create: Optional[bool], + diagonal: Optional[bool], + plusminus: Optional[bool], + kspacing: Optional[float], + kspacing_dense: Optional[float], + magmom: Optional[str], + max_num_atoms: Optional[int], + phelel_nosym: Optional[bool], + primitive_cell_choice: Optional[str], + project_folder: str, + symmetrize_cell: Optional[bool], + template_toml_filename: Optional[str], + toml_filename: Optional[str], + tolerance: Optional[float], + use_grg: Optional[bool], +): + """Initialize an electron phonon calculation project. + + Crystal structure (CELL_FILENAME) and new folder where new velph project + is created have to be specified as command-line arguments. + + Some command options can be specified in the [init.options] section of the + velph.toml-template file. Each option's key and its corresponding type are + indicated in parentheses within echo help documentation, for example, + + \b + [init.options] + kspacing = 0.2 + kspacing_dense = 0.1 + max_num_atoms = 120 + + """ # noqa: D301 + if not pathlib.Path(cell_filename).exists(): + click.echo(f'"{cell_filename}" not found.', err=True) + return + + vip_cmd_options = { + "amplitude": amplitude, + "cell_for_nac": cell_for_nac, + "cell_for_relax": cell_for_relax, + "find_primitive": find_primitive, + "diagonal": diagonal, + "plusminus": plusminus, + "kspacing": kspacing, + "kspacing_dense": kspacing_dense, + "magmom": magmom, + "max_num_atoms": max_num_atoms, + "phelel_nosym": phelel_nosym, + "primitive_cell_choice": primitive_cell_choice, + "symmetrize_cell": symmetrize_cell, + "tolerance": tolerance, + "use_grg": use_grg, + } + + cell_filepath = pathlib.Path(cell_filename) + if cell_filepath.exists(): + click.echo(f'Crystal structure file: "{cell_filepath}".') + vfp_dict = {"cell_filepath": cell_filepath} + else: + click.echo(f'"{cell_filename}" not found.', err=True) + return + + project_folder_path = pathlib.Path(project_folder) + if project_folder_path.exists(): + if project_folder_path.samefile(pathlib.Path()): + click.echo(f'Project directory: "{project_folder}".') + else: + click.echo(f'File or folder "{project_folder}" already exists.') + return + + if template_toml_filename is not None: + velph_tmpl_filepath = pathlib.Path(template_toml_filename) + if velph_tmpl_filepath.exists(): + click.echo(f'Velph template file: "{template_toml_filename}".') + vfp_dict["velph_template_filepath"] = velph_tmpl_filepath + else: + click.echo(f'"{template_toml_filename}" not found.', err=True) + return + + if toml_filename is None: + toml_filepath = project_folder_path / "velph.toml" + else: + toml_filepath = project_folder_path / toml_filename + + if toml_filepath.exists(): + if force_create: + click.echo(f'"{toml_filepath}" exists, but will be overwritten.', err=True) + else: + click.echo( + f'"{toml_filepath}" was not overwritten because it exists.', err=True + ) + return + + vfp = VelphFilePaths(**vfp_dict) + + toml_lines = run_init(vip_cmd_options, vfp) + + # Write velph.toml. + if toml_lines: + if not project_folder_path.exists(): + project_folder_path.mkdir() + click.echo(f'Created new folder "{project_folder}".') + with open(toml_filepath, "w") as w: + w.write("\n".join(toml_lines)) + w.write("\n") + click.echo(f'Initial settings were written to "{toml_filepath}".') + if pathlib.Path("POTCAR").exists(): + vasp_potcar = VaspPotcar("POTCAR") + click.echo('Found "POTCAR".') + for elem in vasp_potcar.titel: + print(f" {elem}") + enmax = max(vasp_potcar.enmax) + click.echo(f' Max ENMAX in "POTCAR" is {enmax}.') + if project_folder is not None: + if not (project_folder_path / "POTCAR").exists(): + shutil.copy2(pathlib.Path("POTCAR"), project_folder_path / "POTCAR") + click.echo(f'"POTCAR" was copied to "{project_folder}/POTCAR".') + else: + click.echo("") + click.echo(f'"{toml_filepath}" was not created.') diff --git a/src/velph/cli/init/init.py b/src/velph/cli/init/init.py new file mode 100644 index 0000000..24ceaf9 --- /dev/null +++ b/src/velph/cli/init/init.py @@ -0,0 +1,1160 @@ +"""Implementation of velph-init.""" + +from __future__ import annotations + +import copy +import dataclasses +import io +import os +import pathlib +from typing import Optional, Union + +import click +import numpy as np +import tomli +import tomli_w +from phono3py.phonon.grid import GridMatrix +from phonopy.interface.calculator import read_crystal_structure +from phonopy.interface.vasp import get_vasp_structure_lines +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import ( + estimate_supercell_matrix, + get_supercell, + shape_supercell_matrix, +) + +from velph.cli.utils import ( + CellChoice, + DefaultCellChoices, + PrimitiveCellChoice, + VelphFilePaths, + VelphInitParams, + generate_standardized_cells, + get_primitive_cell, + get_reduced_cell, + get_symmetry_dataset, +) +from velph.templates import default_template_dict +from velph.utils.vasp import CutoffToFFTMesh, VaspIncar + + +def run_init(cmd_init_options: dict, vfp: VelphFilePaths) -> Optional[list[str]]: + """Run velph-init. + + Main part of init processes are implemented in the function _run_init. + + Parameters + ---------- + cmd_options : dict + Command line options. + vfp : VelphFilePaths + Input and output file names required for velph init. Default path to + scheduler-toml-template file is defined in VelphFilePaths. + + Returns + ------- + list[str, ...] + velph-toml lines. + + """ + # + # Parse files. + # + input_cell, _ = read_crystal_structure(vfp.cell_filepath, interface_mode="vasp") + click.echo(f'Read crystal structure file "{vfp.cell_filepath}".') + + return _run_init( + input_cell, + cmd_init_options, + velph_template_fp=vfp.velph_template_filepath, + template_toml_filepath=vfp.velph_template_filepath, + ) + + +def _run_init( + input_cell: PhonopyAtoms, + cmd_init_options: dict, + velph_template_fp: Optional[Union[str, bytes, os.PathLike, io.IOBase]] = None, + template_toml_filepath: Optional[Union[str, bytes, os.PathLike]] = None, +) -> Optional[list[str]]: + """Run init process and return velph-toml lines. + + Parameters + ---------- + input_cell : PhonopyAtoms + Input crystal structure. + cmd_init_options : dict + Parameters provided by velph-init command options. + velph_template_fp : str, bytes, os.PathLike, io.IOBase, or None + velph toml template path. The parameter in str, bytes, or os.PathLike + represents file name. + scheduler_template_fp : str, bytes, os.PathLike, io.IOBase, or None + Scheduler toml template path. The parameter in str, bytes, or os.PathLike + represents file name. + template_toml_filepath : str, bytes, os.PathLike + File name of velph-toml-template. + + """ + # + # Prepare velph configurations: default + template files + # + velph_template_dict = _parse_velph_template(velph_template_fp) + velph_dict = _get_velph_dict(velph_template_dict) + + # + # Collect velph-init command line options. + # + template_init_params = _get_template_init_params(velph_template_dict) + vip = _collect_init_params( + cmd_init_options, template_init_params, template_toml_filepath + ) + + # + # Set magnetic moments + # + if vip.magmom is not None: + magmom_vals = VaspIncar().expand(vip.magmom.strip()) + input_cell.magnetic_moments = magmom_vals + + # + # Define cells and find crystal symmetry. + # + unitcell, primitive, sym_dataset = _get_cells( + input_cell, + vip.tolerance, + vip.symmetrize_cell, + vip.find_primitive, + vip.primitive_cell_choice, + ) + + # + # Determine cell choices for calculations such as nac, relax, etc. + # + cell_choices = _determine_cell_choices(vip, velph_dict) + + # + # Create velph-toml lines. + # + toml_lines = _get_toml_lines( + velph_dict, + vip, + unitcell, + primitive, + cell_choices, + sym_dataset, + ) + + return toml_lines + + +def _get_supercell_dimension( + velph_dict: dict, + max_num_atoms: Optional[int], + sym_dataset: dict, +) -> Optional[np.ndarray]: + if max_num_atoms is not None: + supercell_dimension = shape_supercell_matrix( + estimate_supercell_matrix(sym_dataset, max_num_atoms=max_num_atoms) + ) + elif "phelel" in velph_dict and "supercell_dimension" in velph_dict["phelel"]: + supercell_dimension = shape_supercell_matrix( + velph_dict["phelel"]["supercell_dimension"] + ) + else: + click.echo("", err=True) + click.echo("Error | Supercell size could not be determined.", err=True) + click.echo( + " | Specify max_num_atoms or [phelel.supercell_dimension].", + err=True, + ) + return None + + click.echo("[phelel]") + if np.array_equal(supercell_dimension, np.diag(supercell_dimension.diagonal())): + click.echo(f" supercell_dimension: {supercell_dimension.diagonal()}") + else: + click.echo(" supercell_dimension:") + for v in supercell_dimension: + click.echo(f" {v}") + + return supercell_dimension + + +def _determine_cell_choices(vip: VelphInitParams, velph_dict: dict) -> dict: + """Determine cell choices for calculations such as nac, relax, etc. + + Cell choices are collected from VelphInitParams. When unspecified in + VelphInitParams, [vasp.*.cell] in velph dict are examined. + + """ + cell_choices = dataclasses.asdict(DefaultCellChoices()) + for key in ("nac", "relax"): + value = getattr(vip, f"cell_for_{key}") + if value is CellChoice.UNSPECIFIED: + if ( + "vasp" in velph_dict + and key in velph_dict["vasp"] + and "cell" in velph_dict["vasp"][key] + ): + for _cell_choice in CellChoice: + if _cell_choice is CellChoice.UNSPECIFIED: + continue + if _cell_choice.value in velph_dict["vasp"][key]["cell"]: + cell_choices[key] = _cell_choice + else: + cell_choices[key] = value + assert cell_choices[key] in CellChoice + assert cell_choices[key] is not CellChoice.UNSPECIFIED + return cell_choices + + +def _get_template_init_params(velph_template_dict: Optional[dict]) -> dict: + """Collect init params in [init.options] in velph-toml-template file.""" + template_init_params = {} + if velph_template_dict: + if "init" in velph_template_dict and "options" in velph_template_dict["init"]: + vip_keys = velph_template_dict["init"]["options"].keys() + for field in dataclasses.fields(VelphInitParams): + key = field.name + if key in vip_keys: + template_init_params[key] = velph_template_dict["init"]["options"][ + key + ] + return template_init_params + + +def _collect_init_params( + cmd_init_options: dict, + template_init_params: dict, + template_toml_filepath: Optional[pathlib.Path], +) -> VelphInitParams: + """Merge init params defined different places. + + Init parameters were collected in the following order. For the same + parameters, the latters override the formers. + 1. Defalut VelphInitParams + 2. template_dict["init"]["options"] + 3. Command line options + + Returns + ------- + VelphInitParams + Init parameters. + + """ + # Set default parameters. + vip_dict = {} + + # Set parameters specified in velph-toml-template file. + for key, value in template_init_params.items(): + if key in ("cell_for_nac", "cell_for_relax"): + for cell_choice in CellChoice: + if value.lower() == cell_choice.value: + vip_dict[key] = cell_choice + elif key == "primitive_cell_choice": + for primitive_cell_choice in PrimitiveCellChoice: + if value.lower() == primitive_cell_choice.value: + vip_dict[key] = primitive_cell_choice + else: + vip_dict[key] = value + + # Show parameters specified in velph-toml-template file. + if template_toml_filepath: + if len(template_init_params) == 1: + click.echo("Following option was found in " f'"{template_toml_filepath}":') + elif len(template_init_params) > 1: + click.echo( + "Following options were found in " f'"{template_toml_filepath}":' + ) + if template_init_params: + click.echo( + "\n".join( + [f' {key} = "{value}"' for key, value in template_init_params.items()] + ) + ) + + # Collect parameters specified by command-line options. + # Filling by None for all keys in VelphInitParams is for test mimicing + # the behaviour of command-line-options that would already fill so. + cmd_params = {} + num_active_cmd_params = 0 + for key in dataclasses.asdict(VelphInitParams()): + if key in cmd_init_options: + value = cmd_init_options[key] + if value is not None: + num_active_cmd_params += 1 + cmd_params[key] = value + else: + cmd_params[key] = None + + # Show parameters specified by command-line options. + if num_active_cmd_params == 1: + click.echo("Following option was given by command-line options:") + elif num_active_cmd_params > 1: + click.echo("Following options were given by command-line options:") + + for key, value in cmd_params.items(): + if value is None: + continue + if key in ("cell_for_nac", "cell_for_relax"): + for cell_choice in CellChoice: + if cell_choice == CellChoice.UNSPECIFIED: + continue + if value.lower() == cell_choice.value: + cmd_params[key] = cell_choice + click.echo(f' {key} = "{value.lower()}"') + elif key == "primitive_cell_choice": + for primitive_cell_choice in PrimitiveCellChoice: + if value.lower() == primitive_cell_choice.value: + cmd_params[key] = primitive_cell_choice + else: + click.echo(f' {key} = "{value}"') + + shared_params = [ + key_c == key_t for key_t in template_init_params for key_c in cmd_params + ] + if template_toml_filepath: + if sum(shared_params) == 1: + click.echo( + "The command option was prefered to [init.options] in " + f'"{template_toml_filepath}".' + ) + if sum(shared_params) > 1: + click.echo( + "The command options were prefered to [init.options] in " + f'"{template_toml_filepath}".' + ) + + # Set parameters specified by command-line options. amplitude, diagonal, + # plusminus, phelel_nosym can be parameters for [phelel]. These are treated + # specially. vip_dict is already filled by [init.options]. But + # command-line-options have higher preference. + for key, value in cmd_params.items(): + if value is None and key in vip_dict: + continue + if value is None and key not in ( + "amplitude", + "diagonal", + "plusminus", + "phelel_nosym", + ): + continue + vip_dict[key] = value + + vip = VelphInitParams(**vip_dict) + + return vip + + +def _get_cells( + input_cell: PhonopyAtoms, + tolerance: float, + symmetrize_cell: bool, + find_primitive: bool, + primitive_cell_choice: PrimitiveCellChoice, +) -> tuple[PhonopyAtoms, PhonopyAtoms, dict]: + """Return unit cell and primitive cell. + + Parameters + ---------- + cell_filename : Path + Input cell file name. + tolerance : float + Symmetry search tolerance. + symmetrize_cell : bool + If True, a standardize unit cell is generated. + find_primitive : bool + If False, the standardized unit cell (``symmetrize_cell=True``) or the + input cell (``symmetrize_cell=False``) is used as the primitive cell. If + True, primitive cell is made from the standardized cell + (``symmetrize_cell=True``) or the input cell + (``symmetrize_cell=False``). + + """ + sym_dataset = get_symmetry_dataset(input_cell, tolerance=tolerance) + if symmetrize_cell: + unitcell, _primitive, tmat = generate_standardized_cells( + sym_dataset, tolerance=tolerance + ) + if find_primitive: + primitive = _primitive + if len(_primitive) != len(unitcell): + click.echo( + "Transformation matrix from conventional unit cell to " + "prmitive cell is" + ) + for v in tmat: + click.echo(f" [{v[0]:6.3f} {v[1]:6.3f} {v[2]:6.3f}]") + else: + primitive = unitcell + else: + unitcell = input_cell + _primitive, tmat = get_primitive_cell( + unitcell, sym_dataset, tolerance=tolerance + ) + if find_primitive: + if len(_primitive) == len(input_cell): + primitive = input_cell + click.echo( + "Input cell was already a primitive cell, and it is used as " + "the primitive cell." + ) + else: + primitive = _primitive + click.echo("Found a primitive cell whose transformation matrix is") + for v in tmat: + click.echo(f" [{v[0]:6.3f} {v[1]:6.3f} {v[2]:6.3f}]") + else: + primitive = unitcell + if len(_primitive) != len(unitcell): + click.echo( + "Input cell is not a primitive cell from the symmetry point of " + "view. " + ) + click.echo( + "But velph will consider the input cell as the primitive cell. " + ) + click.echo( + "For reference, below is a potential primitive cell found in " + "the input cell." + ) + click.echo("-" * 70) + click.echo("\n".join(get_vasp_structure_lines(_primitive)).strip()) + click.echo("-" * 70) + + reduced_cell = get_reduced_cell(primitive, tolerance=tolerance) + if primitive_cell_choice is PrimitiveCellChoice.REDUCED: + primitive = reduced_cell + + return unitcell, primitive, sym_dataset + + +def _parse_velph_template( + velph_template_fp: Optional[Union[str, bytes, os.PathLike, io.IOBase]], +) -> Optional[dict]: + """Read velph-toml template file. + + The types str, bytes, and os.PathLike are used to represent file names, + while toml_str does not serve this purpose. If there is a need to pass + toml_str, it can be achieved by using io.BytesIO(toml_str.encode('utf-8')). + + """ + if velph_template_fp is None: + return None + + if isinstance(velph_template_fp, io.IOBase): + return tomli.load(velph_template_fp) + else: + with open(velph_template_fp, "rb") as f: + template_dict = tomli.load(f) + click.echo(f'Read velph template file "{velph_template_fp}".') + return template_dict + + +def _get_velph_dict( + template_dict: Optional[dict], +) -> dict: + """Return velph_dict. + + velph_dict is made by default_template_dict, template_dict and + schedular_template_dict. + + This function implements very human-like actions. + + * [vasp.{key}] is simply replaced by template_dict["vasp"][key] unless + key=="incar". + * [vasp.incar] is treated specially by merging but not replacing. + + """ + velph_dict = copy.deepcopy(default_template_dict) + if template_dict is not None: + _update_velph_dict_by_template_dict(velph_dict, template_dict) + + return velph_dict + + +def _update_velph_dict_by_template_dict(velph_dict: dict, template_dict: dict): + """Update velph_dict by template dict. + + [phelel], [vasp], ... + + """ + for key in template_dict: + if key in velph_dict: + if key == "vasp": + _update_vasp_dict_by_template_dict(velph_dict, template_dict) + else: + velph_dict[key] = template_dict[key] + + +def _update_vasp_dict_by_template_dict(velph_dict: dict, template_dict: dict): + """Update vasp_dict by template dict. + + [vasp.incar], [vasp.calc_key.incar], [vasp.calc_key.kpoints], ... + + """ + vasp_incar = _merge_vasp_incar_section(velph_dict, template_dict) + for calc_key in template_dict["vasp"]: + if calc_key == "incar": + continue + if calc_key in velph_dict["vasp"]: + _update_vasp_calc_types( + velph_dict["vasp"][calc_key], + template_dict["vasp"][calc_key], + ) + else: + velph_dict["vasp"][calc_key] = template_dict["vasp"][calc_key] + velph_dict["vasp"]["incar"] = vasp_incar + + +def _merge_vasp_incar_section(velph_dict: dict, template_dict: dict) -> dict: + """Merge [vasp.incar] sections in default and template dicts.""" + vasp_incar = velph_dict["vasp"]["incar"] + if "incar" in template_dict["vasp"]: + for key in template_dict["vasp"]["incar"]: + vasp_incar[key] = template_dict["vasp"]["incar"][key] + + vasp_incar_str = "[vasp.incar] (basic INCAR settings)" + special_tags = [f" {key} = {val}" for key, val in vasp_incar.items()] + click.echo("\n".join([f"{vasp_incar_str}"] + special_tags)) + + return vasp_incar + + +def _update_vasp_calc_types(vasp_calc_dict: dict, template_calc_dict: dict): + """Update [vasp.calc_type]. + + Treatment of [vasp.calc_type.*]. + + """ + for key, val in template_calc_dict.items(): + if key in vasp_calc_dict and isinstance(val, dict): + if isinstance(vasp_calc_dict[key], dict): + vasp_calc_dict[key].update(val) + continue + else: + raise RuntimeError( + "velph template and default template are inconsistent." + ) + vasp_calc_dict[key] = template_calc_dict[key] + + +def _get_toml_lines( + velph_dict: dict, + vip: VelphInitParams, + unitcell: PhonopyAtoms, + primitive: PhonopyAtoms, + cell_choices: dict, + sym_dataset: dict, +) -> list[str]: + """Return velph-toml lines.""" + supercell_dimension = _get_supercell_dimension( + velph_dict, vip.max_num_atoms, sym_dataset + ) + if supercell_dimension is None: + return None + + ( + kpoints_dict, + kpoints_dense_dict, + qpoints_dict, + kpoints_opt_dict, + ) = _get_kpoints_dict( + vip.kspacing, + vip.kspacing_dense, + vip.use_grg, + vip.tolerance, + unitcell, + primitive, + sym_dataset, + supercell_dimension, + velph_dict, + cell_choices["nac"], + cell_choices["relax"], + ) + + # + # velph.toml + # + if "title" in velph_dict: + title = velph_dict["title"] + lines = [f'title = "{title}"', ""] + else: + lines = ['title = "VASP el-ph settings"', ""] + + # [phelel] + lines += _get_phelel_lines( + velph_dict, + supercell_dimension, + primitive, + vip.amplitude, + vip.diagonal, + vip.plusminus, + vip.phelel_nosym, + ) + + # [vasp.*] + if "vasp" in velph_dict: + lines += _get_vasp_lines( + velph_dict["vasp"], + kpoints_dict, + kpoints_dense_dict, + kpoints_opt_dict, + qpoints_dict, + cell_choices["nac"], + cell_choices["relax"], + ) + + # [scheduler] + if "scheduler" in velph_dict: + lines.append("[scheduler]") + lines.append(tomli_w.dumps(velph_dict["scheduler"])) + + # [symmetry] + if sym_dataset is not None: + lines.append("[symmetry]") + spg_type = sym_dataset["international"] + lines.append(f'spacegroup_type = "{spg_type}"') + lines.append(f"tolerance = {vip.tolerance}") + if len(unitcell) != len(primitive): + pmat = (np.linalg.inv(unitcell.cell) @ primitive.cell).T + lines.append("primitive_matrix = [") + for v in pmat: + lines.append(f" [ {v[0]:18.15f}, {v[1]:18.15f}, {v[2]:18.15f} ],") + lines.append("]") + lines.append("") + + # [unitcell] + lines += _get_cell_toml_lines(unitcell, cell_name="unitcell") + + # [primitive_cell] + if primitive is not None: + lines += _get_cell_toml_lines(primitive, cell_name="primitive_cell") + + return lines + + +def _get_fft_mesh(velph_dict: dict, primitive: PhonopyAtoms) -> Optional[np.ndarray]: + """FFT mesh is computed from encut and prec in INCAR dict. + + Two possiblity of encut sourse, [vasp.selfenergy.incar] and [vasp.incar]. + + """ + cutoff_eV = None + prec = None + + incar_dict_selfenergy = _get_incar_dict_with_encut( + velph_dict, ["vasp", "selfenergy", "incar"] + ) + incar_dict = _get_incar_dict_with_encut(velph_dict, ["vasp", "incar"]) + incar_dict.update(incar_dict_selfenergy) + if "encut" in incar_dict: + cutoff_eV = incar_dict["encut"] + if "prec" in incar_dict: + prec = incar_dict["prec"] + if cutoff_eV is not None: + fft_mesh = CutoffToFFTMesh.get_FFTMesh( + cutoff_eV, primitive.cell, incar_prec=prec + ) + return fft_mesh + return None + + +def _get_incar_dict_with_encut(velph_dict: dict, nested_keys: list[str]) -> dict: + """Return INCAR dict containing encut and prec keys.""" + incar_dict = velph_dict + for key in nested_keys: + try: + incar_dict = incar_dict[key] + except KeyError: + return {} + + return { + key.lower(): val + for key, val in incar_dict.items() + if key.lower() in ("encut", "prec") + } + + +def _get_kpoints_dict( + vip_kspacing: float, + vip_kspacing_dense: float, + vip_use_grg: bool, + vip_tolerance: float, + unitcell: PhonopyAtoms, + primitive: PhonopyAtoms, + sym_dataset: dict, + supercell_dimension: np.ndarray, + velph_dict: dict, + cell_for_nac: CellChoice, + cell_for_relax: CellChoice, +) -> tuple[dict, dict, dict, dict]: + """Return kpoints dicts.""" + if vip_kspacing: + _kspacing = vip_kspacing + else: + _kspacing = 0.3 + + if vip_kspacing_dense: + _kspacing_dense = vip_kspacing_dense + else: + _kspacing_dense = 0.3 + use_grg_unitcell = vip_use_grg and (len(unitcell) == len(primitive)) + + sym_dataset_prim = get_symmetry_dataset(primitive, tolerance=vip_tolerance) + + # Grid matrix for unitcell + gm = GridMatrix( + 2 * np.pi / _kspacing, + lattice=unitcell.cell, + symmetry_dataset=sym_dataset, + use_grg=use_grg_unitcell, + ) + + # Grid matrix for primitive cell + gm_prim = GridMatrix( + 2 * np.pi / _kspacing, + lattice=primitive.cell, + symmetry_dataset=sym_dataset_prim, + use_grg=vip_use_grg, + ) + + # Grid matrix for supercell + supercell = get_supercell(unitcell, supercell_dimension) + sym_dataset_super = get_symmetry_dataset(supercell, tolerance=vip_tolerance) + gm_super = GridMatrix( + 2 * np.pi / _kspacing, + lattice=supercell.cell, + symmetry_dataset=sym_dataset_super, + use_grg=False, + ) + + # Dense grid matrix for primitive cell + gm_dense_prim = GridMatrix( + 2 * np.pi / _kspacing_dense, + lattice=primitive.cell, + symmetry_dataset=sym_dataset_prim, + use_grg=vip_use_grg, + ) + + # Build return values + kpoints_dict = _get_kpoints_by_kspacing( + gm, gm_prim, gm_super, cell_for_nac, cell_for_relax + ) + kpoints_dense_dict = _get_kpoints_by_kspacing_dense(gm_dense_prim) + qpoints_dict: dict = {} + kpoints_opt_dict: dict = {} + + if "vasp" in velph_dict: + _update_kpoints_by_vasp_dict( + kpoints_dict, + kpoints_dense_dict, + qpoints_dict, + kpoints_opt_dict, + velph_dict["vasp"], + vip_kspacing, + vip_kspacing_dense, + ) + + k_mesh_lines = ["[vasp.*.kpoints(_dense).mesh]"] + if "supercell" in kpoints_dict: + k_mesh_lines.append( + " supercell: {mesh}".format(mesh=kpoints_dict["supercell"]["mesh"]) + ) + if "selfenergy" in kpoints_dict: + k_mesh_lines.append( + " primitive: {mesh}".format(mesh=kpoints_dict["selfenergy"]["mesh"]) + ) + if "selfenergy" in kpoints_dense_dict: + k_mesh_lines.append( + " primitive(dense): {mesh}".format( + mesh=kpoints_dense_dict["selfenergy"]["mesh"] + ) + ) + if "relax" in kpoints_dict: + k_mesh_lines.append( + " relax: {mesh}".format(mesh=kpoints_dict["relax"]["mesh"]) + ) + if "nac" in kpoints_dict: + k_mesh_lines.append(" nac: {mesh}".format(mesh=kpoints_dict["nac"]["mesh"])) + + if k_mesh_lines: + click.echo("\n".join(k_mesh_lines)) + + return kpoints_dict, kpoints_dense_dict, qpoints_dict, kpoints_opt_dict + + +def _update_kpoints_by_vasp_dict( + kpoints_dict: dict, + kpoints_dense_dict: dict, + qpoints_dict: dict, + kpoints_opt_dict: dict, + vasp_dict: dict, + kspacing: Optional[float], + kspacing_dense: Optional[float], +) -> None: + for key in ( + "supercell", + "selfenergy", + "relax", + "nac", + "el_bands", + "ph_bands", + ): + if not kspacing: + if key in vasp_dict and "kpoints" in vasp_dict[key]: + kpoints_dict[key] = vasp_dict[key]["kpoints"] + + if not kspacing_dense: + for key in ("selfenergy", "el_bands"): + if key in vasp_dict and "kpoints_dense" in vasp_dict[key]: + kpoints_dense_dict[key] = vasp_dict[key]["kpoints_dense"] + + for key in ("ph_bands",): + if key in vasp_dict and "qpoints" in vasp_dict[key]: + qpoints_dict[key] = vasp_dict[key]["qpoints"] + + if "el_bands" in vasp_dict and "kpoints_opt" in vasp_dict["el_bands"]: + kpoints_opt_dict["el_bands"] = vasp_dict["el_bands"]["kpoints_opt"] + + +def _get_kpoints_by_kspacing( + gm: GridMatrix, + gm_prim: GridMatrix, + gm_super: GridMatrix, + cell_for_nac: CellChoice, + cell_for_relax: CellChoice, +) -> dict: + """Return kpoints dict. + + gm : GridMatrix + Grid matrix of unit cell. + gm_prim : GridMatrix + Grid matrix of primitive cell. The primitive cell can be a reduced cell. + gm_super : GridMatrix + Grid matrix of supercell. + j cell_for_nac : CellChoice + Cell choice for NAC calculation among unit cell or primitive cell. The + primitive cell can be a reduced cell. + cell_for_relax : CellChoice + Cell choice for relax calculation among unit cell or primitive cell. The + primitive cell can be a reduced cell. + + """ + if gm_super.grid_matrix is None: + supercell_kpoints = {"mesh": gm_super.D_diag} + else: + supercell_kpoints = {"mesh": gm_super.grid_matrix} + if gm_prim.grid_matrix is None: + selfenergy_kpoints = {"mesh": gm_prim.D_diag} + el_bands_kpoints = {"mesh": gm_prim.D_diag} + else: + selfenergy_kpoints = {"mesh": gm_prim.grid_matrix} + el_bands_kpoints = {"mesh": gm_prim.grid_matrix} + ph_bands_kpoints = {"mesh": [1, 1, 1]} + + # nac + if cell_for_nac is CellChoice.UNITCELL: + gm_nac = gm + elif cell_for_nac is CellChoice.PRIMITIVE: + gm_nac = gm_prim + else: + raise RuntimeError("This is something that sholud not happen.") + if gm_nac.grid_matrix is None: + nac_kpoints = {"mesh": gm_nac.D_diag} + else: + nac_kpoints = {"mesh": gm_nac.grid_matrix} + + # relax + if cell_for_relax is CellChoice.UNITCELL: + gm_relax = gm + elif cell_for_relax is CellChoice.PRIMITIVE: + gm_relax = gm_prim + else: + raise RuntimeError("This is something that sholud not happen.") + if gm_relax.grid_matrix is None: + relax_kpoints = {"mesh": gm_relax.D_diag} + else: + relax_kpoints = {"mesh": gm_relax.grid_matrix} + + return { + "supercell": supercell_kpoints, + "selfenergy": selfenergy_kpoints, + "relax": relax_kpoints, + "nac": nac_kpoints, + "el_bands": el_bands_kpoints, + "ph_bands": ph_bands_kpoints, + } + + +def _get_kpoints_by_kspacing_dense(gm_dense_prim: GridMatrix) -> dict: + if gm_dense_prim.grid_matrix is None: + selfenergy_kpoints_dense = {"mesh": gm_dense_prim.D_diag} + el_bands_kpoints_dense = {"mesh": gm_dense_prim.D_diag} + else: + selfenergy_kpoints_dense = {"mesh": gm_dense_prim.grid_matrix} + el_bands_kpoints_dense = {"mesh": gm_dense_prim.grid_matrix} + return {"selfenergy": selfenergy_kpoints_dense, "el_bands": el_bands_kpoints_dense} + + +def _get_vasp_lines( + vasp_dict: dict, + kpoints_dict: dict, + kpoints_dense_dict: dict, + kpoints_opt_dict: dict, + qpoints_dict: dict, + cell_for_nac: CellChoice, + cell_for_relax: CellChoice, +) -> list: + incar_commons = _get_incar_commons(vasp_dict) + supercell_kpoints = kpoints_dict["supercell"] + selfenergy_kpoints = kpoints_dict["selfenergy"] + relax_kpoints = kpoints_dict["relax"] + nac_kpoints = kpoints_dict["nac"] + selfenergy_kpoints_dense = kpoints_dense_dict["selfenergy"] + el_bands_kpoints = kpoints_dict["el_bands"] + el_bands_kpoints_dense = kpoints_dense_dict.get("el_bands") + el_bands_kpoints_opt = kpoints_opt_dict.get("el_bands") + ph_bands_kpoints = kpoints_dict["ph_bands"] + ph_bands_qpoints = qpoints_dict.get("ph_bands") + + lines = [] + + # supercell + if "supercell" in vasp_dict: + _add_incar_lines(lines, vasp_dict, incar_commons, "supercell") + lines.append("[vasp.supercell.kpoints]") + _add_kpoints_lines(lines, supercell_kpoints) + _add_calc_type_scheduler_lines(lines, vasp_dict, "supercell") + lines.append("") + + for calc_type in ("selfenergy", "transport"): + if calc_type in vasp_dict: + # primitive cell + _add_incar_lines(lines, vasp_dict, incar_commons, calc_type) + lines.append(f"[vasp.{calc_type}.kpoints]") + _add_kpoints_lines(lines, selfenergy_kpoints) + lines.append(f"[vasp.{calc_type}.kpoints_dense]") + _add_kpoints_lines(lines, selfenergy_kpoints_dense) + _add_calc_type_scheduler_lines(lines, vasp_dict, calc_type) + lines.append("") + + if "relax" in vasp_dict: + lines.append("[vasp.relax]") + assert cell_for_relax in CellChoice + assert cell_for_relax is not CellChoice.UNSPECIFIED + lines.append(f'cell = "{cell_for_relax.value}"') + _add_incar_lines(lines, vasp_dict, incar_commons, "relax") + lines.append("[vasp.relax.kpoints]") + _add_kpoints_lines(lines, relax_kpoints) + _add_calc_type_scheduler_lines(lines, vasp_dict, "relax") + lines.append("") + + if "nac" in vasp_dict: + lines.append("[vasp.nac]") + assert cell_for_nac in CellChoice + assert cell_for_nac is not CellChoice.UNSPECIFIED + lines.append(f'cell = "{cell_for_nac.value}"') + _add_incar_lines(lines, vasp_dict, incar_commons, "nac") + lines.append("[vasp.nac.kpoints]") + _add_kpoints_lines(lines, nac_kpoints) + _add_calc_type_scheduler_lines(lines, vasp_dict, "nac") + lines.append("") + + if "el_bands" in vasp_dict: + # primitive cell + _add_incar_lines(lines, vasp_dict, incar_commons, "el_bands") + lines.append("[vasp.el_bands.kpoints]") + _add_kpoints_lines(lines, el_bands_kpoints) + if el_bands_kpoints_opt: + lines.append("[vasp.el_bands.kpoints_opt]") + _add_kpoints_lines_bands(lines, el_bands_kpoints_opt) + if el_bands_kpoints_dense: + lines.append("[vasp.el_bands.kpoints_dense]") + _add_kpoints_lines(lines, el_bands_kpoints_dense) + _add_calc_type_scheduler_lines(lines, vasp_dict, "el_bands") + lines.append("") + + if "ph_bands" in vasp_dict: + # primitive cell + _add_incar_lines(lines, vasp_dict, incar_commons, "ph_bands") + lines.append("[vasp.ph_bands.kpoints]") + _add_kpoints_lines(lines, ph_bands_kpoints) + if ph_bands_qpoints: + lines.append("[vasp.ph_bands.qpoints]") + _add_kpoints_lines_bands(lines, ph_bands_qpoints) + _add_calc_type_scheduler_lines(lines, vasp_dict, "ph_bands") + lines.append("") + + return lines + + +def _get_incar_commons(vasp_dict: dict) -> dict: + """Extract common INCAR parameters. + + Parameters written in ``vasp_dict['incar']`` are considered as common + INCAR parameters. + + Default common INCAR parameters are hard coded in ``default_template_dict``. + + """ + assert "incar" in vasp_dict + return vasp_dict["incar"] + + +def _merge_incar_commons(incar: dict, incar_commons: dict): + """Merge INCAR parameters in template and common INCAR parameters.""" + incar_copy = copy.deepcopy(incar) + for key in incar_commons: + if key not in incar_copy: + incar_copy[key] = incar_commons[key] + return {key: value for key, value in incar_copy.items() if value is not None} + + +def _get_phelel_lines( + toml_dict: dict, + supercell_dimension: np.ndarray, + primitive: PhonopyAtoms, + amplitude: Optional[float], + diagonal: Optional[bool], + plusminus: Optional[bool], + phelel_nosym: bool, +) -> list: + lines = [] + lines.append("[phelel]") + if (np.diag(np.diag(supercell_dimension)) == supercell_dimension).all(): + lines.append( + "supercell_dimension = [{:d}, {:d}, {:d}]".format( + *np.diag(supercell_dimension) + ) + ) + else: + fmt_str = ( + "supercell_dimension = " + "[[{:d}, {:d}, {:d}], [{:d}, {:d}, {:d}], [{:d}, {:d}, {:d}]]" + ) + lines.append(fmt_str.format(*np.ravel(supercell_dimension))) + if amplitude is None: + if "amplitude" in toml_dict["phelel"]: + lines.append(f'amplitude = {toml_dict["phelel"]["amplitude"]}') + else: + lines.append(f"amplitude = {amplitude}") + if diagonal is None: + if "diagonal" in toml_dict["phelel"]: + if toml_dict["phelel"]["diagonal"]: + lines.append("diagonal = true") + else: + lines.append("diagonal = false") + else: + if diagonal: + lines.append("diagonal = true") + else: + lines.append("diagonal = false") + if plusminus is None: + if "plusminus" in toml_dict["phelel"]: + if isinstance(toml_dict["phelel"]["plusminus"], bool): + if toml_dict["phelel"]["plusminus"]: + lines.append("plusminus = true") + else: + lines.append("plusminus = false") + if isinstance(toml_dict["phelel"]["plusminus"], str): + if toml_dict["phelel"]["plusminus"] == "auto": + lines.append('plusminus = "auto"') + else: + if plusminus: + lines.append("plusminus = true") + else: + lines.append('plusminus = "auto"') + if phelel_nosym: + lines.append("nosym = true") + + fft_mesh = _get_fft_mesh(toml_dict, primitive) + try: + if fft_mesh is None and "fft_mesh" in toml_dict["phelel"]: + fft_mesh = toml_dict["phelel"]["fft_mesh"] + if fft_mesh is not None: + lines.append("fft_mesh = [{:d}, {:d}, {:d}]".format(*fft_mesh)) + except KeyError: + pass + lines.append("") + return lines + + +def _add_incar_lines(lines: list, vasp_dict: dict, incar_commons: dict, calc_type: str): + if "incar" in vasp_dict[calc_type]: + lines.append(f"[vasp.{calc_type}.incar]") + lines.append( + tomli_w.dumps( + _merge_incar_commons(vasp_dict[calc_type]["incar"], incar_commons) + ).strip() + ) + + +def _add_kpoints_lines_bands(lines: list, kpt_dict: dict) -> None: + lines.append("line = {:d}".format(kpt_dict["line"])) + if "path" in kpt_dict: + lines.append("path = " + str(kpt_dict["path"])) + points = kpt_dict["path"] + for i in np.unique(points): + lines.append( + str(i) + " = " + "[{:f}, {:f}, {:f}]".format(*kpt_dict[str(i)]) + ) + + +def _add_kpoints_lines(lines: list, kpt_dict: dict) -> None: + if len(np.ravel(kpt_dict["mesh"])) == 3: + lines.append("mesh = [{:d}, {:d}, {:d}]".format(*kpt_dict["mesh"])) + elif len(np.ravel(kpt_dict["mesh"])) == 9: + lines.append("mesh = [") + lines.append(" [{:d}, {:d}, {:d}],".format(*kpt_dict["mesh"][0])) + lines.append(" [{:d}, {:d}, {:d}],".format(*kpt_dict["mesh"][1])) + lines.append(" [{:d}, {:d}, {:d}]".format(*kpt_dict["mesh"][2])) + lines.append("]") + if "shift" in kpt_dict: + lines.append("shift = [{:f}, {:f}, {:f}]".format(*kpt_dict["shift"])) + + +def _add_calc_type_scheduler_lines(lines: list, vasp_dict: dict, calc_type: str): + if "scheduler" in vasp_dict[calc_type]: + lines.append(f"[vasp.{calc_type}.scheduler]") + lines.append(tomli_w.dumps(vasp_dict[calc_type]["scheduler"])) + + +def _get_cell_toml_lines( + unitcell: PhonopyAtoms, cell_name: str = "cell", show_masses: bool = False +) -> list: + """Return crystal structure lines in toml. + + Masses are not presented by default because they are inconsistent with those + in VASP. + + """ + if cell_name: + lines = [f"[{cell_name}]"] + lines.append("lattice = [") + for v, a in zip(unitcell.cell, ("a", "b", "c")): + lines.append(" [ %21.15f, %21.15f, %21.15f ], # %s" % (v[0], v[1], v[2], a)) + lines.append("]") + if unitcell.masses is None: + masses = [None] * len(unitcell.symbols) + else: + masses = unitcell.masses + if unitcell.magnetic_moments is None: + magnetic_moments = [None] * len(unitcell.symbols) + else: + magnetic_moments = unitcell.magnetic_moments + for i, (s, v, m, mag) in enumerate( + zip(unitcell.symbols, unitcell.scaled_positions, masses, magnetic_moments) + ): + lines.append(f"[[{cell_name}.points]] # {i + 1}") + lines.append(f'symbol = "{s}"') + lines.append(f"coordinates = [ {v[0]:18.15f}, {v[1]:18.15f}, {v[2]:18.15f} ]") + if show_masses and m is not None: + lines.append(f"mass = {m:f}") + if mag is not None: + if mag.ndim == 0: + mag_str = f"{mag:.8f}" + else: + mag_str = f"[ {mag[0]:.8f}, {mag[1]:.8f}, {mag[2]:.8f} ]" + lines.append(f"magnetic_moment = {mag_str}") + return lines diff --git a/src/velph/cli/nac/__init__.py b/src/velph/cli/nac/__init__.py new file mode 100644 index 0000000..47febbd --- /dev/null +++ b/src/velph/cli/nac/__init__.py @@ -0,0 +1,31 @@ +"""velph command line tool / velph-nac.""" + +import pathlib + +import click + +from velph.cli import cmd_root +from velph.cli.nac.generate import write_input_files + + +@cmd_root.group("nac") +@click.help_option("-h", "--help") +def cmd_nac(): + """Choose nac options.""" + pass + + +@cmd_nac.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str): + """Generate relax input files.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + write_input_files(pathlib.Path(toml_filename)) diff --git a/src/velph/cli/nac/generate.py b/src/velph/cli/nac/generate.py new file mode 100644 index 0000000..c2812d9 --- /dev/null +++ b/src/velph/cli/nac/generate.py @@ -0,0 +1,55 @@ +"""Implementation of velph-nac-generate.""" + +import pathlib +import shutil + +import click +import tomli +from phonopy.interface.calculator import write_crystal_structure + +from velph.cli.utils import ( + assert_kpoints_mesh_symmetry, + choose_cell_in_dict, + get_scheduler_dict, + write_incar, + write_kpoints_mesh_mode, + write_launch_script, +) + + +def write_input_files(toml_filename: pathlib.Path) -> None: + """Generate VASP nac inputs.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + directory_name = "nac" + directory = pathlib.Path(directory_name) + directory.mkdir(parents=True, exist_ok=True) + + # POSCAR + cell = choose_cell_in_dict(toml_dict, toml_filename, "nac") + write_crystal_structure(directory / "POSCAR", cell) + + # INCAR + write_incar(toml_dict["vasp"]["nac"]["incar"], directory, cell=cell) + + # KPOINTS + kpoints_dict = toml_dict["vasp"]["nac"]["kpoints"] + assert_kpoints_mesh_symmetry(toml_dict, kpoints_dict, cell) + write_kpoints_mesh_mode( + toml_dict["vasp"]["nac"]["incar"], + directory, + "vasp.nac.kpoints", + toml_dict["vasp"]["nac"]["kpoints"], + ) + + # POTCAR + if pathlib.Path("POTCAR").exists(): + shutil.copy2(pathlib.Path("POTCAR"), directory / "POTCAR") + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, "nac") + write_launch_script(scheduler_dict, directory) + + click.echo(f'VASP input files were made in "{directory_name}".') diff --git a/src/velph/cli/ph_bands/__init__.py b/src/velph/cli/ph_bands/__init__.py new file mode 100644 index 0000000..b1fc50f --- /dev/null +++ b/src/velph/cli/ph_bands/__init__.py @@ -0,0 +1,57 @@ +"""velph command line tool / velph-ph_bands.""" + +import pathlib + +import click + +from velph.cli import cmd_root +from velph.cli.ph_bands.generate import ( + write_input_files as write_input_files_ph_bandstructures, +) +from velph.cli.ph_bands.plot import plot_ph_bandstructures + + +@cmd_root.group("ph_bands") +@click.help_option("-h", "--help") +def cmd_ph_bands(): + """Choose phonon band structure options.""" + pass + + +# +# velph ph_bands generate +# +@cmd_ph_bands.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str): + """Generate input files to plot phonon band structure.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + write_input_files_ph_bandstructures(pathlib.Path(toml_filename)) + + +# +# velph ph_bands plot +# +@cmd_ph_bands.command("plot") +@click.option( + "--ordinary-frequency/--angular-frequency", + "use_ordinary_frequency", + type=bool, + default=False, + help=("Use ordinary frequency instead of angular frequency."), +) +@click.help_option("-h", "--help") +def cmd_plot(use_ordinary_frequency: bool): + """Plot phonon band structure.""" + vaspout_filename = pathlib.Path("ph_bands/bands/vaspout.h5") + if not vaspout_filename.exists(): + click.echo(f'"{vaspout_filename}" not found.') + plot_ph_bandstructures(vaspout_filename, use_ordinary_frequency) diff --git a/src/velph/cli/ph_bands/generate.py b/src/velph/cli/ph_bands/generate.py new file mode 100644 index 0000000..0a53e91 --- /dev/null +++ b/src/velph/cli/ph_bands/generate.py @@ -0,0 +1,75 @@ +"""Implementation of velph-ph_bands-generate.""" + +import pathlib +import shutil + +import click +import tomli +from phonopy.interface.calculator import write_crystal_structure +from phonopy.structure.atoms import parse_cell_dict + +from velph.cli.utils import ( + get_scheduler_dict, + write_incar, + write_kpoints_line_mode, + write_kpoints_mesh_mode, + write_launch_script, +) + + +def write_input_files(toml_filename: pathlib.Path) -> None: + """Generate VASP inputs to generate phonon band structure.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + main_directory_name = "ph_bands" + main_directory = pathlib.Path(main_directory_name) + main_directory.mkdir(parents=True, exist_ok=True) + + directory_name = f"{main_directory_name}/bands" + directory = pathlib.Path(directory_name) + directory.mkdir(parents=True, exist_ok=True) + + # POSCAR + primitive = parse_cell_dict(toml_dict["primitive_cell"]) + write_crystal_structure(directory / "POSCAR", primitive) + + # INCAR + write_incar(toml_dict["vasp"]["ph_bands"]["incar"], directory, cell=primitive) + + # KPOINTS + write_kpoints_mesh_mode( + toml_dict["vasp"]["ph_bands"]["incar"], + directory, + "vasp.ph_bands.kpoints", + toml_dict["vasp"]["ph_bands"]["kpoints"], + ) + + # QPOINTS + write_kpoints_line_mode( + primitive, + directory, + "vasp.ph_bands.qpoints", + toml_dict["vasp"]["ph_bands"]["qpoints"], + kpoints_filename="QPOINTS", + ) + + # phelel_params.hdf5 + if pathlib.Path("supercell/phelel_params.hdf5").exists(): + shutil.copy2( + "supercell/phelel_params.hdf5", "ph_bands/bands/phelel_params.hdf5" + ) + else: + click.echo('"supercell/bands/phelel_params.hdf5" not found.', err=True) + return None + + # POTCAR + if pathlib.Path("POTCAR").exists(): + shutil.copy2(pathlib.Path("POTCAR"), directory / "POTCAR") + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, "ph_bands") + write_launch_script(scheduler_dict, directory) + + click.echo(f'VASP input files were made in "{directory_name}".') diff --git a/src/velph/cli/ph_bands/plot.py b/src/velph/cli/ph_bands/plot.py new file mode 100644 index 0000000..e48dcaf --- /dev/null +++ b/src/velph/cli/ph_bands/plot.py @@ -0,0 +1,75 @@ +"""Implementation of velph-ph_bands-plot.""" + +import pathlib + +import click +import h5py +import matplotlib.pyplot as plt +import numpy as np + +from velph.cli.utils import ( + get_distances_along_BZ_path, + get_reclat_from_vaspout, + get_special_points, +) + + +def plot_ph_bandstructures( + vaspout_filename: pathlib.Path, + use_ordinary_frequency: bool = False, + plot_filename: pathlib.Path = pathlib.Path("ph_bands/ph_bands.pdf"), +): + """Plot phonon band structure. + + Parameters + ---------- + vaspout_filename : pathlib.Path + Filename of vaspout.h5. + use_ordinary_frequency : bool, optional + When True, phonon frequency unit becomes ordinary frequency of THz, + otherwise angular frequency of THz. Default is False. + plot_filename : pathlib.Path, optional + File name of band structure plot. + + """ + f = h5py.File(vaspout_filename) + eigvals = f["results"]["phonons"]["eigenvalues"][:] # phonon eigenvalues + if use_ordinary_frequency: + eigvals /= 2 * np.pi + omega_max = 1.1 * eigvals.max() + + reclat = get_reclat_from_vaspout(f) + labels = [ + label.decode("utf-8") for label in f["input"]["qpoints"]["labels_kpoints"][:] + ] + nk_per_seg = f["input"]["qpoints"]["number_kpoints"][()] + kpoint_coords = f["results"]["phonons"]["kpoint_coords"] + nk_total = len(kpoint_coords) + k_cart = kpoint_coords @ reclat + n_segments = nk_total // nk_per_seg + assert n_segments * nk_per_seg == nk_total + distances = get_distances_along_BZ_path(nk_total, n_segments, nk_per_seg, k_cart) + points, labels_at_points = get_special_points( + labels, distances, n_segments, nk_per_seg, nk_total + ) + + _, ax = plt.subplots() + ax.plot(distances, eigvals, ".k") + for x in points[1:-1]: + ax.vlines(x, 0, omega_max, "k") + ax.set_xlim(distances[0], distances[-1]) + ax.set_xticks(points) + ax.set_xticklabels(labels_at_points) + ax.set_ylim(0, omega_max) + if use_ordinary_frequency: + ax.set_ylabel(r"$\nu$[THz]", fontsize=14) + else: + ax.set_ylabel(r"$\omega$[THz]", fontsize=14) + + # Finalize + plt.rcParams["pdf.fonttype"] = 42 + plt.tight_layout() + plt.savefig(plot_filename) + plt.close() + + click.echo(f'Phonon band structure plot was saved in "{plot_filename}".') diff --git a/src/velph/cli/relax/__init__.py b/src/velph/cli/relax/__init__.py new file mode 100644 index 0000000..9a18e6b --- /dev/null +++ b/src/velph/cli/relax/__init__.py @@ -0,0 +1,46 @@ +"""velph command line tool / velph-relax.""" + +import pathlib + +import click + +from velph.cli import cmd_root +from velph.cli.relax.generate import write_input_files + + +@cmd_root.group("relax") +@click.help_option("-h", "--help") +def cmd_relax(): + """Choose relax options.""" + pass + + +@cmd_relax.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str): + """Generate relax input files.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + if not pathlib.Path(toml_filename).exists(): + click.echo(f'"{toml_filename}" not found.', err=True) + return None + + prev_directory = None + for i in range(1, 101): + directory = pathlib.Path(f"relax/iter{i}") + if directory.exists(): + click.echo(f'"{directory}" exists.') + else: + break + prev_directory = directory + + write_input_files( + pathlib.Path(toml_filename), directory, prev_directory=prev_directory + ) diff --git a/src/velph/cli/relax/generate.py b/src/velph/cli/relax/generate.py new file mode 100644 index 0000000..5947721 --- /dev/null +++ b/src/velph/cli/relax/generate.py @@ -0,0 +1,69 @@ +"""Implementation of velph-relax-generate.""" + +import pathlib +import shutil +from typing import Optional + +import click +import tomli +from phonopy.interface.calculator import write_crystal_structure + +from velph.cli.utils import ( + assert_kpoints_mesh_symmetry, + choose_cell_in_dict, + get_scheduler_dict, + write_incar, + write_kpoints_mesh_mode, + write_launch_script, +) + + +def write_input_files( + toml_filename: pathlib.Path, + directory: pathlib.Path, + prev_directory=Optional[pathlib.Path], +) -> None: + """Generate VASP relax inputs.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + directory.mkdir(parents=True, exist_ok=True) + + # POSCAR + cell = choose_cell_in_dict(toml_dict, toml_filename, "relax") + if prev_directory is None: + write_crystal_structure(directory / "POSCAR", cell) + else: + contcar_path = prev_directory / "CONTCAR" + if contcar_path.exists(): + shutil.copy2(contcar_path, directory / "POSCAR") + click.echo(f'"{contcar_path}" will be as new "POSCAR".', err=True) + else: + click.echo(f'"{contcar_path}" not found.', err=True) + return None + + # INCAR + write_incar(toml_dict["vasp"]["relax"]["incar"], directory, cell=cell) + + # KPOINTS + kpoints_dict = toml_dict["vasp"]["relax"]["kpoints"] + assert_kpoints_mesh_symmetry(toml_dict, kpoints_dict, cell) + write_kpoints_mesh_mode( + toml_dict["vasp"]["relax"]["incar"], + directory, + "vasp.relax.kpoints", + toml_dict["vasp"]["relax"]["kpoints"], + ) + + # POTCAR + if pathlib.Path("POTCAR").exists(): + shutil.copy2(pathlib.Path("POTCAR"), directory / "POTCAR") + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, "relax") + write_launch_script( + scheduler_dict, directory, job_id=str(directory).split("/")[-1].strip() + ) + + click.echo(f'VASP input files were made in "{directory}".') diff --git a/src/velph/cli/selfenergy/__init__.py b/src/velph/cli/selfenergy/__init__.py new file mode 100644 index 0000000..bb333e1 --- /dev/null +++ b/src/velph/cli/selfenergy/__init__.py @@ -0,0 +1,86 @@ +"""velph command line tool / velph-selfenergy.""" + +import pathlib + +import click + +from velph.cli import cmd_root +from velph.cli.selfenergy.generate import write_input_files +from velph.cli.utils import check_fft + + +@cmd_root.group("elph") +@click.help_option("-h", "--help") +def cmd_selfenergy(): + """Choose selfenergy options.""" + pass + + +@cmd_selfenergy.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.option( + "--hdf5-filename", + "hdf5_filename", + nargs=1, + type=click.Path(), + default="supercell/phelel_params.hdf5", + show_default=True, +) +@click.option( + "-c", + "--calculation", + "calculation_name", + nargs=1, + type=str, + default="selfenergy", + show_default=True, +) +@click.option( + "--dry-run/--no-dry-run", + "-d", + "dry_run", + is_flag=True, + default=False, + show_default=True, +) +@click.help_option("-h", "--help") +def cmd_generate( + toml_filename: str, hdf5_filename: str, calculation_name: str, dry_run: bool +): + """Generate elph input files.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + write_input_files( + pathlib.Path(toml_filename), + pathlib.Path(hdf5_filename), + calculation_name, + dry_run, + ) + + +@cmd_selfenergy.command("check-fft") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.option( + "-c", + "--calculation", + "calculation_name", + nargs=1, + type=click.Path(), + default="selfenergy", + show_default=True, +) +@click.help_option("-h", "--help") +def cmd_check_fft(toml_filename: str, calculation_name: str): + """Show [NGX, NGY, NGZ] in vasprun.xml.""" + check_fft(toml_filename, calculation_name) diff --git a/src/velph/cli/selfenergy/generate.py b/src/velph/cli/selfenergy/generate.py new file mode 100644 index 0000000..5c95e6a --- /dev/null +++ b/src/velph/cli/selfenergy/generate.py @@ -0,0 +1,209 @@ +"""Implementation of velph-selfenergy-generate.""" + +import pathlib +import shutil +from typing import Literal, Optional + +import click +import h5py +import numpy as np +import tomli +from phonopy.interface.calculator import write_crystal_structure +from phonopy.structure.atoms import parse_cell_dict + +from velph.cli.utils import ( + assert_kpoints_mesh_symmetry, + get_scheduler_dict, + write_incar, + write_kpoints_mesh_mode, + write_launch_script, +) + + +def write_input_files( + toml_filepath: pathlib.Path, + hdf5_filepath: pathlib.Path, + calculation_name: str, + dry_run: bool, +): + """Generate el-ph input files.""" + write_selfenergy_input_files( + toml_filepath, hdf5_filepath, calculation_name, dry_run + ) + + +def write_selfenergy_input_files( + toml_filepath: pathlib.Path, + hdf5_filepath: pathlib.Path, + calculation_name: str, + dry_run: bool, + calc_type: Optional[Literal["transport"]] = None, + current_directory: pathlib.Path = pathlib.Path(""), + energy_threshold: float = 0.5, +) -> None: + """Generate el-ph input files. + + current_directory : Path + Used for test. + energy_threshold : float + Energy threshold (gap) to estimate elph_nbands used for + calc_type="transport". + + """ + directory_path = pathlib.Path(calculation_name) + + with open(toml_filepath, "rb") as f: + toml_dict = tomli.load(f) + + if calculation_name not in toml_dict["vasp"]: + click.echo( + f'[vasp.{calculation_name}.*] section not found in "{toml_filepath}".', + err=True, + ) + return None + + # Check phelel_params.hdf5 + if not dry_run and not hdf5_filepath.exists(): + click.echo(f'"{hdf5_filepath}" not found.', err=True) + click.echo('Run "velph supercell differentiate" if necessary.') + return None + + # mkdir, e.g., selfenergy + directory_path.mkdir(parents=True, exist_ok=True) + + # Dry run + toml_incar_dict = toml_dict["vasp"][calculation_name]["incar"] + if dry_run: + toml_incar_dict["nelm"] = 0 + toml_incar_dict["elph_run"] = False + + # Automatic elph_nbands setting for transport. + if calc_type == "transport": + # Here toml_incar_dict is updated for setting elph_nbands + band_index = _find_elph_nbands(current_directory, energy_threshold) + if band_index is not None: + click.echo(f' "elph_nbands={band_index + 1}" in INCAR is set.') + toml_incar_dict["elph_nbands"] = band_index + 1 + + # POSCAR + primitive = parse_cell_dict(toml_dict["primitive_cell"]) + write_crystal_structure(directory_path / "POSCAR", primitive) + + # INCAR + write_incar(toml_incar_dict, directory_path, cell=primitive) + + # KPOINTS + kpoints_dict = toml_dict["vasp"][calculation_name]["kpoints"] + assert_kpoints_mesh_symmetry(toml_dict, kpoints_dict, primitive) + write_kpoints_mesh_mode( + toml_incar_dict, + directory_path, + f"vasp.{calculation_name}.kpoints", + kpoints_dict, + ) + + # KPOINTS_DENSE + kpoints_dense_dict = toml_dict["vasp"][calculation_name]["kpoints_dense"] + assert_kpoints_mesh_symmetry(toml_dict, kpoints_dense_dict, primitive) + write_kpoints_mesh_mode( + toml_incar_dict, + directory_path, + f"vasp.{calculation_name}.kpoints_dense", + kpoints_dense_dict, + kpoints_filename="KPOINTS_DENSE", + kspacing_name="elph_kspacing", + ) + + # POTCAR + potcar_path = pathlib.Path("POTCAR") + if potcar_path.exists(): + shutil.copy2(potcar_path, directory_path / potcar_path) + + # phelel_params.hdf5 + if not dry_run: + shutil.copy2(hdf5_filepath, directory_path / hdf5_filepath.name) + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, calculation_name) + write_launch_script(scheduler_dict, directory_path) + + click.echo(f'VASP input files were generated in "{directory_path}".') + + +def _find_elph_nbands(current_directory: pathlib.Path, energy_threshold: float) -> int: + dos_directory = current_directory / "el_bands" / "dos" + if dos_directory.exists(): + click.echo('Found "el_bands/dos" directory. Estimate elph_nbands.') + vaspout_path = dos_directory / "vaspout.h5" + if vaspout_path.exists(): + possiblly_occupied_band_index = _estimate_elph_nbands( + vaspout_path, energy_threshold=energy_threshold + ) + if possiblly_occupied_band_index is None: + click.echo("Estimation of elph_nbands failed.") + return None + return possiblly_occupied_band_index + else: + click.echo('Not found "el_bands/dos/vasprun.xml".') + return None + + +def _estimate_elph_nbands( + vaspout_path: pathlib.Path, + energy_threshold: float = 0.5, + occupation_condition: float = 1e-5, + unoccupation_condition: float = 1e-10, +) -> Optional[int]: + """Estimate elph_nbands from eigenvalues in electronic DOS calculation. + + Parameters + ---------- + vaspout_path : pathlib.Path + "vaspout.h5" path. + energy_threshold : float + Energy threshold (gap) in eV to estimate elph_nbands. Default is 0.5 eV. + occupation_condition : float + Condition to determine either if bands are occupied or not. This value + is used as occupation_number > occupation_condition. Default is 1e-5. + unoccupation_condition : float + Condition to determine either if bands are unoccupied or not. This value + is used as occupation_number < unoccupation_condition. Default is 1e-10. + + Returns + ------- + int or None + Possibly occupied band index by counting from 0. Even if + occupation number is zero, if some of bands can be occuped by + excitation, this band index is returned. + + """ + with h5py.File(vaspout_path) as f: + eigenvalues = f["results"]["electron_eigenvalues_kpoints_opt"]["eigenvalues"][:] + occupations = f["results"]["electron_eigenvalues_kpoints_opt"]["fermiweights"][ + : + ] + + nbands = eigenvalues.shape[2] + unoccupied_band_index = None + for i in range(nbands): + if (occupations[:, :, i] < unoccupation_condition).all(): + unoccupied_band_index = i + break + if unoccupied_band_index is None: + return None + + occupied_eigvals = np.sort( + np.extract( + occupations[:, :, unoccupied_band_index - 1] > occupation_condition, + eigenvalues[:, :, unoccupied_band_index - 1], + ) + ) + max_occupied_eigval = np.max(occupied_eigvals) + + for band_index in range(unoccupied_band_index, nbands): + min_unoccupied = np.min(eigenvalues[:, :, band_index]) + if max_occupied_eigval + energy_threshold < min_unoccupied: + return band_index - 1 + + return None diff --git a/src/velph/cli/supercell/__init__.py b/src/velph/cli/supercell/__init__.py new file mode 100644 index 0000000..0369e8c --- /dev/null +++ b/src/velph/cli/supercell/__init__.py @@ -0,0 +1,158 @@ +"""velph command line tool / velph-supercell.""" + +import pathlib + +import click +import phelel +import tomli +from phelel.cui.phelel_script import finalize_phelel + +from velph.cli import cmd_root +from velph.cli.supercell.differentiate import run_derivatives +from velph.cli.supercell.generate import write_supercell_input_files +from velph.cli.supercell.init import run_init +from velph.cli.supercell.phonopy import create_phonopy_yaml + + +@cmd_root.group("supercell") +@click.help_option("-h", "--help") +def cmd_supercell(): + """Choose supercell options.""" + pass + + +# +# velph supercell init +# +@cmd_supercell.command("init") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.help_option("-h", "--help") +def cmd_init(toml_filename: str): + """Generate displacements and write phelel_disp.yaml.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + phe = run_init(toml_dict) + + phelel_yaml_filename = pathlib.Path("supercell/phelel_disp.yaml") + phelel_yaml_filename.parent.mkdir(parents=True, exist_ok=True) + finalize_phelel( + phe, + displacements_mode=True, + filename=phelel_yaml_filename, + sys_exit_after_finalize=False, + ) + + click.echo(f'"{phelel_yaml_filename}" was generated by phelel. ') + click.echo('VASP input files will be generated by "velph supercell generate".') + + +# +# velph supercell generate +# +@cmd_supercell.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.option( + "--yaml-filename", + "yaml_filename", + nargs=1, + type=click.Path(), + default="supercell/phelel_disp.yaml", +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str, yaml_filename: str): + """Generate supercell input files.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + write_supercell_input_files( + pathlib.Path(toml_filename), pathlib.Path(yaml_filename) + ) + + +# +# velph supercell differentiate +# +@cmd_supercell.command("differentiate") +@click.argument("toml_filename", nargs=1, type=click.Path(), default="velph.toml") +@click.option( + "--yaml-filename", + "yaml_filename", + nargs=1, + type=click.Path(), + default="supercell/phelel_disp.yaml", +) +@click.option( + "--hdf5-filename", + "hdf5_filename", + nargs=1, + type=click.Path(), + default="supercell/phelel_params.hdf5", +) +@click.help_option("-h", "--help") +def cmd_differentiate( + toml_filename: str, + yaml_filename: str, + hdf5_filename: str, +) -> None: + """Calculate derivatives and write phelel_params.hdf5.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + if "phelel" not in toml_dict or "fft_mesh" not in toml_dict["phelel"]: + click.echo('"fft_mesh" has to be specified in [phelel] section.', err=True) + click.echo("See velph-hints.", err=True) + return None + + is_symmetry = True + try: + if toml_dict["phelel"]["nosym"] is True: + click.echo( + 'Found "nosym = true" in [phelel] section. ' + "Symmetrization is turned off." + ) + is_symmetry = False + except KeyError: + pass + + phe = phelel.load( + yaml_filename, + fft_mesh=toml_dict["phelel"]["fft_mesh"], + is_symmetry=is_symmetry, + ) + + run_derivatives(phe, hdf5_filename=hdf5_filename) + + +# +# velph supercell phonopy +# +@cmd_supercell.command("phonopy") +@click.argument("toml_filename", nargs=1, type=click.Path(), default="velph.toml") +@click.option( + "--yaml-filename", + "yaml_filename", + nargs=1, + type=click.Path(), + default="supercell/phelel_disp.yaml", +) +@click.help_option("-h", "--help") +def cmd_phonopy( + toml_filename: str, + yaml_filename: str, +): + """Create phonopy_params.yaml.""" + create_phonopy_yaml( + pathlib.Path(toml_filename), + pathlib.Path(yaml_filename), + ) diff --git a/src/velph/cli/supercell/differentiate.py b/src/velph/cli/supercell/differentiate.py new file mode 100644 index 0000000..3e34100 --- /dev/null +++ b/src/velph/cli/supercell/differentiate.py @@ -0,0 +1,67 @@ +"""Implementation of velph-phelel-differentiate.""" + +import os +import pathlib +from typing import Optional, Union + +import click +from phelel import Phelel +from phelel.interface.vasp.derivatives import create_derivatives + +from velph.cli.utils import get_num_digits + + +def run_derivatives( + phe: Phelel, + hdf5_filename: Union[str, bytes, os.PathLike] = "supercell/phelel_params.hdf5", + subtract_residual_forces: bool = True, + nufft: Optional[str] = None, + finufft_eps: Optional[float] = None, + dir_name: Union[str, bytes, os.PathLike] = "supercell", +) -> None: + """Calculate derivatives and write phelel_params.hdf5.""" + dir_names = [] + nd = get_num_digits(phe.supercells_with_displacements) + for i, _ in enumerate( + [ + phe.supercell, + ] + + phe.supercells_with_displacements + ): + id_number = f"{i:0{nd}d}" + filepath = pathlib.Path(f"{dir_name}/disp-{id_number}") + if filepath.exists(): + dir_names.append(filepath) + else: + click.echo(f'"{filepath}" does not exist.', err=True) + return None + + if phe.phonon_supercell_matrix is not None: + nd = get_num_digits(phe.phonon_supercells_with_displacements) + for i, _ in enumerate( + [ + phe.phonon_supercell, + ] + + phe.phonon_supercells_with_displacements + ): + id_number = f"{i:0{nd}d}" + filepath = pathlib.Path(f"{dir_name}/ph-disp-{id_number}") + if filepath.exists(): + dir_names.append(filepath) + else: + click.echo(f'"{filepath}" does not exist.', err=True) + return None + + pathlib.Path(hdf5_filename).parent.mkdir(parents=True, exist_ok=True) + + create_derivatives( + phe, + dir_names, + nufft=nufft, + finufft_eps=finufft_eps, + subtract_rfs=subtract_residual_forces, + log_level=0, + ) + phe.save_hdf5(filename=hdf5_filename) + + click.echo(f'"{hdf5_filename}" has been made.') diff --git a/src/velph/cli/supercell/generate.py b/src/velph/cli/supercell/generate.py new file mode 100644 index 0000000..9f9c291 --- /dev/null +++ b/src/velph/cli/supercell/generate.py @@ -0,0 +1,136 @@ +"""Implementation of velph-supercell-generate.""" + +from __future__ import annotations + +import pathlib +import shutil + +import click +import phelel +import tomli +from phelel import Phelel +from phonopy.interface.calculator import write_crystal_structure + +from velph.cli.utils import ( + get_num_digits, + get_scheduler_dict, + kspacing_to_mesh, + write_incar, + write_kpoints_mesh_mode, + write_launch_script, +) + + +def write_supercell_input_files( + toml_filename: pathlib.Path, + phelel_yaml_filename: pathlib.Path, +) -> None: + """Generate supercells.""" + if not phelel_yaml_filename.exists(): + click.echo(f'File "{phelel_yaml_filename}" not found.', err=True) + click.echo('Run "velph supercell init" if necessary.', err=True) + return None + + phe = phelel.load(phelel_yaml_filename) + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + _write_supercells(phe, toml_dict) + if phe.phonon_supercell_matrix is not None: + if "phonon" in toml_dict["vasp"]["supercell"]: + _write_phonon_supercells(phe, toml_dict) + else: + print(f'[vasp.supercell.phonon.*] not found in "{toml_filename}"') + + +def _write_supercells(phe: Phelel, toml_dict: dict): + kpoints_dict = toml_dict["vasp"]["supercell"]["kpoints"] + if "kspacing" in kpoints_dict: + symmetry_dataset = kspacing_to_mesh(kpoints_dict, phe.supercell) + if "symmetry" in toml_dict and "spacegroup_type" in toml_dict["symmetry"]: + assert ( + symmetry_dataset["international"] + == toml_dict["symmetry"]["spacegroup_type"] + ) + nd = get_num_digits(phe.supercells_with_displacements) + + for i, cell in enumerate( + [ + phe.supercell, + ] + + phe.supercells_with_displacements + ): + id_number = f"{i:0{nd}d}" + dir_name = f"supercell/disp-{id_number}" + directory = pathlib.Path(dir_name) + directory.mkdir(parents=True, exist_ok=True) + + # POSCAR + write_crystal_structure(directory / "POSCAR", cell) + + # INCAR + write_incar(toml_dict["vasp"]["supercell"]["incar"], directory, cell=cell) + + # KPOINTS + write_kpoints_mesh_mode( + toml_dict["vasp"]["supercell"]["incar"], + directory, + "vasp.supercell.kpoints", + kpoints_dict, + ) + + # POTCAR + potcar_path = pathlib.Path("POTCAR") + if potcar_path.exists(): + shutil.copy2(potcar_path, directory / potcar_path) + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, "supercell") + write_launch_script(scheduler_dict, directory, job_id=id_number) + + click.echo(f'VASP input files were generated in "{dir_name}".') + + +def _write_phonon_supercells(phe: Phelel, toml_dict: dict): + kpoints_dict = toml_dict["vasp"]["supercell"]["phonon"]["kpoints"] + nd = get_num_digits(phe.phonon_supercells_with_displacements) + + for i, cell in enumerate( + [ + phe.phonon_supercell, + ] + + phe.phonon_supercells_with_displacements + ): + id_number = f"{i:0{nd}d}" + dir_name = f"supercell/ph-disp-{id_number}" + directory = pathlib.Path(dir_name) + directory.mkdir(parents=True, exist_ok=True) + + # POSCAR + write_crystal_structure(directory / "POSCAR", cell) + + # INCAR + write_incar( + toml_dict["vasp"]["supercell"]["phonon"]["incar"], directory, cell=cell + ) + + # KPOINTS + write_kpoints_mesh_mode( + toml_dict["vasp"]["supercell"]["phonon"]["incar"], + directory, + "vasp.supercell.phonon.kpoints", + kpoints_dict, + ) + + # POTCAR + potcar_path = pathlib.Path("POTCAR") + if potcar_path.exists(): + shutil.copy2(potcar_path, directory / potcar_path) + + # Scheduler launch script + if "scheduler" in toml_dict: + scheduler_dict = get_scheduler_dict(toml_dict, ["supercell", "phonon"]) + write_launch_script(scheduler_dict, directory, job_id=id_number) + + click.echo(f'VASP input files were generated in "{dir_name}".') diff --git a/src/velph/cli/supercell/init.py b/src/velph/cli/supercell/init.py new file mode 100644 index 0000000..c1c945c --- /dev/null +++ b/src/velph/cli/supercell/init.py @@ -0,0 +1,125 @@ +"""Implementation of velph-supercell-init.""" + +import pathlib +import xml.parsers.expat +from typing import Optional + +import click +import numpy as np +from phelel import Phelel +from phelel.cui.create_supercells import generate_phelel_supercells +from phonopy.interface.vasp import VasprunxmlExpat +from phonopy.structure.atoms import PhonopyAtoms, parse_cell_dict +from phonopy.structure.symmetry import symmetrize_borns_and_epsilon +from phonopy.units import Bohr, Hartree + + +def run_init( + toml_dict: dict, + current_directory: pathlib.Path = pathlib.Path(""), +) -> Optional[Phelel]: + """Generate displacements and write phelel_disp.yaml. + + current_directory : Path + Used for test. + + """ + convcell = parse_cell_dict(toml_dict["unitcell"]) + supercell_matrix = toml_dict["phelel"].get("supercell_dimension", None) + phonon_supercell_matrix = toml_dict["phelel"].get( + "phonon_supercell_dimension", None + ) + if "primitive_cell" in toml_dict: + primitive = parse_cell_dict(toml_dict["primitive_cell"]) + primitive_matrix = np.dot(np.linalg.inv(convcell.cell.T), primitive.cell.T) + else: + primitive = convcell + primitive_matrix = None + + is_symmetry = True + try: + if toml_dict["phelel"]["nosym"] is True: + is_symmetry = False + except KeyError: + pass + + phe = Phelel( + convcell, + supercell_matrix=supercell_matrix, + phonon_supercell_matrix=phonon_supercell_matrix, + primitive_matrix=primitive_matrix, + is_symmetry=is_symmetry, + calculator="vasp", + ) + + is_diagonal = toml_dict["phelel"].get("diagonal", True) + is_plusminus = toml_dict["phelel"].get("plusminus", "auto") + amplitude = toml_dict["phelel"].get("amplitude", None) + + generate_phelel_supercells( + phe, + interface_mode="vasp", + distance=amplitude, + is_plusminus=is_plusminus, + is_diagonal=is_diagonal, + ) + + nac_directory = current_directory / "nac" + if nac_directory.exists(): + click.echo('Found "nac" directory. Read NAC params.') + vasprun_path = nac_directory / "vasprun.xml" + if vasprun_path.exists(): + nac_params = _get_nac_params( + toml_dict, + vasprun_path, + primitive, + convcell, + is_symmetry, + ) + if nac_params is not None: + phe.nac_params = nac_params + else: + click.echo('Not found "nac/vasprun.xml". NAC params were not included.') + return None + + return phe + + +def _get_nac_params( + toml_dict: dict, + vasprun_path: pathlib.Path, + primitive: Optional[PhonopyAtoms], + convcell: PhonopyAtoms, + is_symmetry: bool, + symprec: float = 1e-5, +) -> Optional[dict]: + with open(vasprun_path, "rb") as f: + try: + vasprun = VasprunxmlExpat(f) + vasprun.parse() + except xml.parsers.expat.ExpatError: + click.echo(f'Parsing "{vasprun_path}" failed.') + return None + + nac_cell = convcell + try: + if "primitive" in toml_dict["vasp"]["nac"]["cell"]: + nac_cell = primitive + except KeyError: + pass + + borns_, epsilon_ = symmetrize_borns_and_epsilon( + vasprun.born, + vasprun.epsilon, + nac_cell, + primitive=primitive, + symprec=symprec, + is_symmetry=is_symmetry, + ) + + nac_params = { + "born": borns_, + "factor": Hartree * Bohr, + "dielectric": epsilon_, + } + return nac_params diff --git a/src/velph/cli/supercell/phonopy.py b/src/velph/cli/supercell/phonopy.py new file mode 100644 index 0000000..60ec22e --- /dev/null +++ b/src/velph/cli/supercell/phonopy.py @@ -0,0 +1,72 @@ +"""Implementation of velph-phelel-differentiate.""" + +import pathlib + +import click +import phelel +import tomli +from phelel.interface.vasp.derivatives import read_forces_from_vasprunxmls + +from velph.cli.utils import get_num_digits + + +def create_phonopy_yaml( + toml_filename: pathlib.Path, + yaml_filename: pathlib.Path, + phonopy_yaml_filename: pathlib.Path = pathlib.Path("supercell/phonopy_params.yaml"), + subtract_residual_forces: bool = True, +): + """Calculate derivatives and write phelel_params.hdf5.""" + with open(toml_filename, "rb") as f: + toml_dict = tomli.load(f) + + is_symmetry = True + try: + if toml_dict["phelel"]["nosym"] is True: + click.echo( + 'Found "nosym = true" in [phelel] section. ' + "Symmetrization is turned off." + ) + is_symmetry = False + except KeyError: + pass + + phe = phelel.load( + str(yaml_filename), + is_symmetry=is_symmetry, + ) + dir_names = [] + nd = get_num_digits(phe.supercells_with_displacements) + for i, _ in enumerate( + [ + phe.supercell, + ] + + phe.supercells_with_displacements + ): + id_number = f"{i:0{nd}d}" + dir_names.append(pathlib.Path(f"supercell/disp-{id_number}")) + + if phe.phonon_supercell_matrix is not None: + nd = get_num_digits(phe.phonon_supercells_with_displacements) + for i, _ in enumerate( + [ + phe.phonon_supercell, + ] + + phe.phonon_supercells_with_displacements + ): + id_number = f"{i:0{nd}d}" + dir_names.append(pathlib.Path(f"supercell/ph-disp-{id_number}")) + + phonopy_yaml_filename.parent.mkdir(parents=True, exist_ok=True) + + # NAC params should be contained phelel_disp.yaml. + # Therefore nac_params is not set to phe here. + forces = read_forces_from_vasprunxmls( + [d / "vasprun.xml" for d in dir_names], + phe.phonon, + subtract_rfs=subtract_residual_forces, + log_level=0, + ) + phe.phonon.forces = forces + phe.phonon.save(filename=phonopy_yaml_filename) + click.echo(f'"{phonopy_yaml_filename}" has been made.') diff --git a/src/velph/cli/transport/__init__.py b/src/velph/cli/transport/__init__.py new file mode 100644 index 0000000..6ee0a22 --- /dev/null +++ b/src/velph/cli/transport/__init__.py @@ -0,0 +1,65 @@ +"""velph command line tool / velph-transport.""" + +import pathlib + +import click + +from velph.cli import cmd_root +from velph.cli.transport.generate import write_input_files +from velph.cli.utils import check_fft + + +@cmd_root.group("transport") +@click.help_option("-h", "--help") +def cmd_transport(): + """Choose transport options.""" + pass + + +@cmd_transport.command("generate") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.option( + "--hdf5-filename", + "hdf5_filename", + nargs=1, + type=click.Path(), + default="supercell/phelel_params.hdf5", + show_default=True, +) +@click.option( + "--dry-run/--no-dry-run", + "-d", + "dry_run", + is_flag=True, + default=False, + show_default=True, +) +@click.help_option("-h", "--help") +def cmd_generate(toml_filename: str, hdf5_filename: str, dry_run: bool): + """Generate transport input files.""" + if not pathlib.Path("POTCAR").exists(): + click.echo('"POTCAR" not found in current directory.') + + write_input_files( + pathlib.Path(toml_filename), + pathlib.Path(hdf5_filename), + dry_run, + ) + + +@cmd_transport.command("check-fft") +@click.argument( + "toml_filename", + nargs=1, + type=click.Path(), + default="velph.toml", +) +@click.help_option("-h", "--help") +def cmd_check_fft(toml_filename: str): + """Show [NGX, NGY, NGZ] in vasprun.xml.""" + check_fft(toml_filename, "transport") diff --git a/src/velph/cli/transport/generate.py b/src/velph/cli/transport/generate.py new file mode 100644 index 0000000..1aa2044 --- /dev/null +++ b/src/velph/cli/transport/generate.py @@ -0,0 +1,16 @@ +"""Implementation of velph-transport-generate.""" + +import pathlib + +from velph.cli.selfenergy.generate import write_selfenergy_input_files + + +def write_input_files( + toml_filepath: pathlib.Path, + hdf5_filepath: pathlib.Path, + dry_run: bool, +): + """Generate transport input files.""" + write_selfenergy_input_files( + toml_filepath, hdf5_filepath, "transport", dry_run, calc_type="transport" + ) diff --git a/src/velph/cli/utils.py b/src/velph/cli/utils.py new file mode 100644 index 0000000..c41f95c --- /dev/null +++ b/src/velph/cli/utils.py @@ -0,0 +1,469 @@ +"""Utilities for cli.""" + +from __future__ import annotations + +import copy +import os +import pathlib +from dataclasses import asdict, dataclass +from enum import Enum +from typing import Literal, Optional, Union + +import click +import h5py +import numpy as np +import spglib +from phono3py.phonon.grid import BZGrid +from phonopy.interface.vasp import VasprunxmlExpat, sort_positions_by_symbols +from phonopy.structure.atoms import parse_cell_dict +from phonopy.structure.cells import ( + PhonopyAtoms, + get_primitive, + get_primitive_matrix_by_centring, + get_reduced_bases, +) + +from velph.utils.scheduler import ( + get_custom_schedular_script, + get_sge_scheduler_script, + get_slurm_scheduler_script, +) +from velph.utils.vasp import VaspIncar, VaspKpoints + + +class CellChoice(Enum): + """Cell choice for specific calculations.""" + + UNSPECIFIED = "unspecified" + UNITCELL = "unitcell" + PRIMITIVE = "primitive" + + +class PrimitiveCellChoice(Enum): + """Primitive cell choice.""" + + STANDARDIZED = "standardized" + REDUCED = "reduced" + + +@dataclass(frozen=True) +class DefaultCellChoices: + """Default cell choices.""" + + nac: CellChoice = CellChoice.PRIMITIVE + relax: CellChoice = CellChoice.UNITCELL + + +@dataclass(frozen=True) +class VelphInitParams: + """Basic init parameters of velph. + + amplitude, diagonal, plusminus, phelel_nosym can be parameters for [phelel]. + These are treated specially. + + Except for amplitude, diagonal, plusminus, phelel_nosym, None is equivalent + to its default value. + + """ + + amplitude: Optional[float] = 0.03 + cell_for_nac: Optional[CellChoice] = CellChoice.UNSPECIFIED + cell_for_relax: Optional[CellChoice] = CellChoice.UNSPECIFIED + find_primitive: Optional[bool] = True + diagonal: Optional[bool] = True + plusminus: Optional[bool] = True + kspacing: Optional[float] = 0.1 + kspacing_dense: Optional[float] = 0.05 + magmom: Optional[str] = None + max_num_atoms: Optional[int] = None + phelel_nosym: Optional[bool] = False + primitive_cell_choice: Optional[PrimitiveCellChoice] = ( + PrimitiveCellChoice.STANDARDIZED + ) + symmetrize_cell: Optional[bool] = False + tolerance: Optional[float] = 1e-5 + use_grg: Optional[bool] = False + + +@dataclass(frozen=True) +class VelphFilePaths: + """File paths or pointers used in velph-init.""" + + cell_filepath: pathlib.Path + velph_template_filepath: Optional[pathlib.Path] = None + + +def write_incar( + toml_incar_dict: dict, + directory: pathlib.Path, + cell: Optional[PhonopyAtoms] = None, + incar_filename: Union[str, bytes, os.PathLike] = "INCAR", +) -> None: + """Write INCAR file.""" + incar_dict = copy.deepcopy(toml_incar_dict) + if cell.magnetic_moments is not None: + incar_dict["magmom"] = cell.magnetic_moments.tolist() + VaspIncar.write(directory / incar_filename, incar_dict) + + +def write_kpoints_mesh_mode( + toml_incar_dict: dict, + directory: pathlib.Path, + tag: str, + toml_kpoints_dict: dict, + kpoints_filename="KPOINTS", + kspacing_name="kspacing", +) -> None: + """Write KPOINTS file in mesh mode.""" + if toml_incar_dict.get(kspacing_name) is None: + try: + VaspKpoints.write_mesh_mode(directory / kpoints_filename, toml_kpoints_dict) + except KeyError: + click.echo( + f'Invalid setting of [{tag}]. "{kpoints_filename}" was not made.' + ) + else: + click.echo( + f'"{kpoints_filename}" was not made because of ' + f'"{kspacing_name}" tag in INCAR setting.' + ) + + +def write_kpoints_line_mode( + cell: PhonopyAtoms, + directory: pathlib.Path, + tag: str, + toml_kpoints_dict: dict, + kpoints_filename: Union[pathlib.Path, str] = "KPOINTS", +) -> None: + """Write KPOINTS file in line mode.""" + VaspKpoints.write_line_mode(directory / kpoints_filename, cell, toml_kpoints_dict) + + +def write_launch_script( + toml_scheduler_dict: dict, directory: pathlib.Path, job_id: Optional[str] = None +) -> None: + """Write scheduler launch script.""" + if toml_scheduler_dict["scheduler_name"] in ("sge", "slurm", "custom"): + if toml_scheduler_dict["scheduler_name"] == "sge": + sched_string = get_sge_scheduler_script(toml_scheduler_dict, job_id=job_id) + elif toml_scheduler_dict["scheduler_name"] == "slurm": + sched_string = get_slurm_scheduler_script( + toml_scheduler_dict, job_id=job_id + ) + elif toml_scheduler_dict["scheduler_name"] == "custom": + sched_string = get_custom_schedular_script( + toml_scheduler_dict["custom_template"], + toml_scheduler_dict, + job_id=job_id, + ) + + with open(directory / "_job.sh", "w") as w: + w.write(sched_string) + + +def get_scheduler_dict(toml_dict: dict, calc_type: str) -> dict: + """Collect and return scheduler information. + + This function extracts scheduler dict from ``toml_dict``. + + Scheduler information is written in [scheduler] section. This information + can be overwritten in ``each calc_type`` by writing parameters in + [vasp.calc_type.scheduler] section. + + Parameters + ---------- + toml_dict : dict + Dictionary after parsing velph.toml. + calc_type : str + This can be written in either way "supercell" or "supercell.phonon". + This string is splitted by period (".") and the list of strings is used + as keys of ``toml_dict["vasp"]["key1"]["key2"]``. + + """ + scheduler_dict = copy.deepcopy(toml_dict["scheduler"]) + calc_type_keys = calc_type.split(".") + tmp_dict = toml_dict["vasp"] + for key in calc_type_keys: + tmp_dict = tmp_dict[key] + if "scheduler" in tmp_dict: + scheduler_dict.update(toml_dict["vasp"][calc_type]["scheduler"]) + return scheduler_dict + + +def assert_kpoints_mesh_symmetry( + toml_dict: dict, kpoints_dict: dict, primitive: PhonopyAtoms +): + """Check if mesh grid respects crystallographic point group or not.""" + if "kspacing" in kpoints_dict: + symmetry_dataset = kspacing_to_mesh(kpoints_dict, primitive) + if "symmetry" in toml_dict and "spacegroup_type" in toml_dict["symmetry"]: + assert ( + symmetry_dataset["international"] + == toml_dict["symmetry"]["spacegroup_type"] + ) + + +def choose_cell_in_dict( + toml_dict: dict, + toml_filename: str, + calc_type: Literal["relax", "nac"], +) -> Optional[PhonopyAtoms]: + """Return unit cell, primitive cell, or Niggli reduced cell from toml_dict. + + Unit cell and primitive cell have to exist in velph.toml. But Niggli reduced + cell is optional. + + """ + if "cell" in toml_dict["vasp"][calc_type]: + if "unitcell" in toml_dict["vasp"][calc_type]["cell"]: + cell = parse_cell_dict(toml_dict["unitcell"]) + elif "primitive" in toml_dict["vasp"][calc_type]["cell"]: + cell = parse_cell_dict(toml_dict["primitive_cell"]) + else: + msg = ( + f"[vasp.{calc_type}] cell in {toml_filename} has to be either " + '"unitcell" or "primitive_cell"' + ) + click.echo(msg, err=True) + return None + else: + if asdict(DefaultCellChoices())[calc_type] is CellChoice.PRIMITIVE: + cell = parse_cell_dict(toml_dict["primitive_cell"]) + click.echo(f"Primitive cell was used for {calc_type}.") + elif asdict(DefaultCellChoices())[calc_type] is CellChoice.UNITCELL: + cell = parse_cell_dict(toml_dict["unitcell"]) + click.echo(f"Unitcell was used for {calc_type}.") + else: + raise RuntimeError("This should not happen.") + + return cell + + +def get_reclat_from_vaspout(fp_vaspout: h5py._hl.files.File): + """Return reciprocal space basis vectors. + + Returns + ------- + reclat : np.ndarray + Reciprocal basis vectors in row vectors. + shape=(3, 3) + + """ + # Basis vectors in direct space in column vectors + lattice = np.transpose( + fp_vaspout["input"]["poscar"]["lattice_vectors"] + * fp_vaspout["input"]["poscar"]["scale"][()] + ) + # Basis vectors in reciprocal space in row vectors + reclat = 2 * np.pi * np.linalg.inv(lattice) + return reclat + + +def get_distances_along_BZ_path(nk_total, n_segments, nk_per_seg, k_cart): + """Measure distances of points from origin along paths. + + Returns + ------- + distances : np.ndarray + Distances of points from origin along BZ-paths. + shape=(nk_total,) + + """ + distances = np.zeros(nk_total) + count = 0 + for _ in range(n_segments): + for i_pts in range(nk_per_seg): + # Treatment of jump between equivalent points on BZ boundary + if i_pts == 0: + delta_dist = 0 + else: + delta_dist = np.linalg.norm(k_cart[count, :] - k_cart[count - 1, :]) + distances[count] = distances[count - 1] + delta_dist + count += 1 + return distances + + +def get_special_points( + labels: list[str], + distances: list[float], + n_segments: int, + nk_per_seg: int, + nk_total: int, +) -> tuple[list, list]: + """Plot special points at vertical lines and labels.""" + # Left most + points = [] + labels_at_points = [] + + labels_at_points.append(labels[0][0]) + points.append(distances[0]) + + count = 0 + for i_seg in range(n_segments): + for _ in range(nk_per_seg): + count += 1 + if count != nk_total: + points.append(distances[count]) + if labels[i_seg * 2 + 1] == labels[i_seg * 2 + 2]: + labels_at_points.append(labels[i_seg * 2 + 1][0]) + else: + labels_at_points.append( + f"{labels[i_seg * 2 + 1][0]}|{labels[i_seg * 2 + 2][0]}" + ) + + labels_at_points.append(labels[-1][0]) + points.append(distances[-1]) + + return points, labels_at_points + + +def get_symmetry_dataset(cell: PhonopyAtoms, tolerance: float = 1e-5) -> dict: + """Return spglib symmetry dataset.""" + dataset = spglib.get_symmetry_dataset(cell.totuple(), symprec=tolerance) + return dataset + + +def get_primitive_cell( + cell: PhonopyAtoms, sym_dataset: dict, tolerance: float = 1e-5 +) -> tuple[PhonopyAtoms, np.ndarray]: + """Return primitive cell and transformation matrix. + + This primitive cell is generated from the input cell without + rigid rotation in contrast to `_get_standardized_unitcell`. + + """ + tmat = sym_dataset["transformation_matrix"] + centring = sym_dataset["international"][0] + pmat = get_primitive_matrix_by_centring(centring) + total_tmat = np.array(np.dot(np.linalg.inv(tmat), pmat), dtype="double", order="C") + + return ( + get_primitive(cell, primitive_matrix=total_tmat, symprec=tolerance), + total_tmat, + ) + + +def get_reduced_cell( + cell: PhonopyAtoms, method="niggli", tolerance: float = 1e-5 +) -> PhonopyAtoms: + """Return a reduced cell of input cell.""" + reduced_lattice = get_reduced_bases(cell.cell, method=method, tolerance=tolerance) + reduced_positions = cell.scaled_positions @ ( + cell.cell @ np.linalg.inv(reduced_lattice) + ) + reduced_positions = reduced_positions - np.rint(reduced_positions) + reduced_positions[:, :] += np.where(reduced_positions < 0, 1, 0) + reduced_cell = cell.copy() + reduced_cell.cell = reduced_lattice + reduced_cell.scaled_positions = reduced_positions + return reduced_cell + + +def generate_standardized_cells( + sym_dataset: dict, + tolerance: float = 1e-5, +) -> tuple[PhonopyAtoms, PhonopyAtoms, np.ndarray]: + """Return standardized unit cell and primitive cell.""" + click.echo( + "Crystal structure was standardized based on space-group-type " + f"{sym_dataset['international']}." + ) + convcell = get_standardized_unitcell(sym_dataset) + centring = sym_dataset["international"][0] + pmat = get_primitive_matrix_by_centring(centring) + if centring == "P": + primitive = convcell + else: + primitive = get_primitive(convcell, primitive_matrix=pmat, symprec=tolerance) + + return convcell, primitive, pmat + + +def get_standardized_unitcell(dataset: dict) -> PhonopyAtoms: + """Return conventional unit cell. + + This conventional unit cell can include rigid rotation with respect to + input unit cell for which symmetry was analized. + + Parameters + ---------- + cell : PhonopyAtoms + Input cell. + dataset : dict + Symmetry dataset of spglib. + + Returns + ------- + PhonopyAtoms + Convetional unit cell. + + """ + std_positions = dataset["std_positions"] + std_types = dataset["std_types"] + _, _, _, perm = sort_positions_by_symbols(std_types, std_positions) + convcell = PhonopyAtoms( + cell=dataset["std_lattice"], + scaled_positions=std_positions[perm], + numbers=std_types[perm], + ) + return convcell + + +def get_num_digits(sequence, min_length=3): + """Return number of digits of sequence.""" + nd = len(str(len(sequence))) + if nd < min_length: + nd = min_length + return nd + + +def kspacing_to_mesh( + kpoints_dict: dict, unitcell: PhonopyAtoms, use_grg: bool = False +) -> dict: + """Update kpoints_dict by mesh corresponding to kspacing. + + Parameters + ---------- + kpoints_dict : dict + E.g., {"kspacing": 0.5} + lattice : array_like + Basis vectors in row vectors. + shape=(3, 3) + + Returns + ------- + dict + Symmetry dataset of spglib. + + """ + kspacing = kpoints_dict["kspacing"] + symmetry_dataset = spglib.get_symmetry_dataset(unitcell.totuple()) + bzgrid = BZGrid( + 2 * np.pi / kspacing, + lattice=unitcell.cell, + symmetry_dataset=symmetry_dataset, + use_grg=use_grg, + ) + if bzgrid.grid_matrix is None: + kpoints_dict["mesh"] = bzgrid.D_diag.tolist() + else: + kpoints_dict["mesh"] = bzgrid.grid_matrix.tolist() + return symmetry_dataset + + +def check_fft(toml_filename: str, calculation_name: str) -> None: + """Show [NGX, NGY, NGZ] in vasprun.xml.""" + vasprun_path = pathlib.Path(calculation_name) / "vasprun.xml" + if vasprun_path.is_file(): + with open(vasprun_path, "rb") as f: + vasprun = VasprunxmlExpat(f) + vasprun.parse() + click.echo( + f'Modify [phelel] section in "{toml_filename}" ' + f'as "fft_mesh = {vasprun.fft_grid}"' + ) + else: + click.echo(f'"{vasprun_path}" not found.') + click.echo("For estimating FFT mesh numbers, prepare dry-run by") + click.echo(f"velph elph generate -d -c {calculation_name}") diff --git a/src/velph/cli/vasp/__init__.py b/src/velph/cli/vasp/__init__.py new file mode 100644 index 0000000..4e49834 --- /dev/null +++ b/src/velph/cli/vasp/__init__.py @@ -0,0 +1,17 @@ +"""velph command line tool / velph-files-relaxa.""" + +import click + +from velph.cli import cmd_root + + +@cmd_root.group("vasp") +@click.help_option("-h", "--help") +def cmd_vasp(): + """Choose vasp options.""" + pass + + +from velph.cli.vasp.band import cmd_band # noqa F401 +from velph.cli.vasp.dos import cmd_dos # noqa F401 +from velph.cli.vasp.nonscf import cmd_nonscf # noqa F401 diff --git a/src/velph/cli/vasp/band/__init__.py b/src/velph/cli/vasp/band/__init__.py new file mode 100644 index 0000000..f8e321a --- /dev/null +++ b/src/velph/cli/vasp/band/__init__.py @@ -0,0 +1,35 @@ +"""velph command line tool / velph-vasp-band.""" + +import click + +from velph.cli.vasp import cmd_vasp + + +@cmd_vasp.group("band") +@click.help_option("-h", "--help") +def cmd_band(): + """Choose band options.""" + pass + + +@cmd_band.command() +@click.option("--icharg", nargs=1, type=int, default=None) +@click.option("--ediffg", nargs=1, type=float, default=None) +@click.option("--nelm", nargs=1, type=int, default=None) +@click.option("--ialgo", nargs=1, type=int, default=None) +@click.help_option("-h", "--help") +def generate(icharg, ediffg, nelm, ialgo): + """Generate band input files.""" + if icharg is not None: + click.echo(f"icharg = {icharg}") + if ediffg is not None: + click.echo(f"ediffg = {ediffg}") + if nelm is not None: + click.echo(f"nelm = {nelm}") + if ialgo is not None: + click.echo(f"ialgo = {ialgo}") + + print("Reading velph.toml.") + print("Generating BZ paths using SeeK-path.") + print("KPOINTS is created.") + print("INCAR is created.") diff --git a/src/velph/cli/vasp/dos/__init__.py b/src/velph/cli/vasp/dos/__init__.py new file mode 100644 index 0000000..57c588c --- /dev/null +++ b/src/velph/cli/vasp/dos/__init__.py @@ -0,0 +1,34 @@ +"""velph command line tool / velph-vasp-dos.""" + +import click + +from velph.cli.vasp import cmd_vasp + + +@cmd_vasp.group("dos") +@click.help_option("-h", "--help") +def cmd_dos(): + """Choose DOS options.""" + pass + + +@cmd_dos.command() +@click.option("--icharg", nargs=1, type=int, default=None) +@click.option("--ediffg", nargs=1, type=float, default=None) +@click.option("--nelm", nargs=1, type=int, default=None) +@click.option("--ialgo", nargs=1, type=int, default=None) +@click.help_option("-h", "--help") +def generate(icharg, ediffg, nelm, ialgo): + """Generate DOS input files.""" + if icharg is not None: + click.echo(f"icharg = {icharg}") + if ediffg is not None: + click.echo(f"ediffg = {ediffg}") + if nelm is not None: + click.echo(f"nelm = {nelm}") + if ialgo is not None: + click.echo(f"ialgo = {ialgo}") + + print("Reading velph.toml.") + print("KPOINTS is created.") + print("INCAR is created.") diff --git a/src/velph/cli/vasp/nonscf/__init__.py b/src/velph/cli/vasp/nonscf/__init__.py new file mode 100644 index 0000000..cef2224 --- /dev/null +++ b/src/velph/cli/vasp/nonscf/__init__.py @@ -0,0 +1,31 @@ +"""velph command line tool / velph-vasp-nonscf.""" + +import click + +from velph.cli.vasp import cmd_vasp + + +@cmd_vasp.group("nonscf") +@click.help_option("-h", "--help") +def cmd_nonscf(): + """Choose non-SCF options.""" + pass + + +@cmd_nonscf.command() +@click.option("--lwave/--no-lwave", default=False, show_default=True) +@click.option("--lcharg/--no-lcharg", default=True, show_default=True) +@click.option("--lorbit", nargs=1, type=int, default=None) +@click.help_option("-h", "--help") +def generate(lwave, lcharg, lorbit): + """Generate non-SCF input files.""" + if lwave: + click.echo("lwave = .true.") + if not lcharg: + click.echo("lcharg = .false.") + if lorbit is not None: + click.echo(f"lorbit = {lorbit}") + + print("Reading velph.toml.") + print("KPOINTS is created.") + print("INCAR is created.") diff --git a/src/velph/templates/__init__.py b/src/velph/templates/__init__.py new file mode 100644 index 0000000..94e2abb --- /dev/null +++ b/src/velph/templates/__init__.py @@ -0,0 +1,157 @@ +"""Templates of vasp inputs written in velph.toml. + +``template_dict`` is used to generate ``velph.toml``, and these have a similar +dictionary structure. + +"phelel": + General parameters to run phelel. "supercell_dimension": + list[list[int, int, int]], list[int, int, int], or int Supercell + dimension with respect to unit cell. Typically given by three integers, + but nine integers can be used. If one integer value is given, supercell + dimension is estimated by taking this value as the maximum number of + atoms in the supercell. + "fft_mesh": + FFT mesh used in primitive cell for sandwich. +"vasp": + Types of VASP calculations, e.g., "supercell", "relax", "nac", "selfenergy", + "transport", and default set of INCAR settins, "incar". + + The default incar settings in the "incar" section are copied to the + "incar" sections of all VASP calculation types if those default INCAR + settings are not available in each section. To prevent from writing + default INCAR settings, i.e., avoiding unnecessary INCAR settings in a + specific VASP calculation type, INCAR tag with the value of ``None`` has to + be explicitly described (see "ph_bands" section.) + + In each VASP calculation following settings are specified. + "incar": + VASP INCAR setting by a dictionary. + "kpoints": + Sampling mesh of k-points. "mesh": list[list[int, int, int]], + list[int, int, int] + Typically three integers. With nine integers, generalized + regular grid is used. + "shift": list[float, float, float] + Shift of mesh with respect to neighboring grid points. 0.5 means + half-grid shift. + "kspacing": float + This value is treated as same as KSPACING with KGAMMA=.TRUE. in + VASP INCAR setting. + "kpoints_dense": + This is used for sandwich. Charge density calculation is performed + using the configuration of "kpoints". +"scheduler": + Schedular configuration. Values of the kyes are inserted to specific + schedular templeate found in ``velph/template/scheduler``. This section is + replaced by ``.config/velph/scheduler.toml`` if this path exists. + +""" + +from __future__ import annotations + +from typing import Any + +default_template_dict: dict[str, Any] = { + "phelel": {}, + "vasp": { + "incar": { + "ismear": 0, + "sigma": 0.01, + "ediff": 1e-8, + "encut": 500, + "prec": "accurate", + "lreal": False, + "lwave": False, + "lcharg": False, + }, + "selfenergy": { + "incar": { + "elph_run": True, + "elph_driver": "EL", + "elph_selfen_fan": True, + "elph_selfen_dw": True, + "elph_selfen_delta": 0.01, + "elph_selfen_temps": [300], + "elph_wf_cache_mb": 1000, + "elph_wf_cache_prefill": True, + "elph_wf_redistribute": True, + "elph_nbands": 100, + "elph_nbands_sum": [50, 100], + "elph_selfen_gaps": True, + "elph_ismear": -24, + "elph_fermi_nedos": 21, + }, + }, + "transport": { + "incar": { + "elph_run": True, + "elph_driver": "EL", + "elph_transport": True, + "elph_selfen_fan": True, + "elph_selfen_delta": 0, + "elph_selfen_temps": [0, 100, 200, 300, 400, 500], + "elph_selfen_carrier_den": [-1e18, 1e18], + "elph_wf_cache_mb": 1000, + "elph_wf_cache_prefill": True, + "elph_wf_redistribute": True, + "elph_selfen_imag_skip": True, + "elph_ismear": -24, + "elph_fermi_nedos": 21, + "ncore": 1, + "kpar": 1, + }, + }, + "el_bands": { + "incar": {"ibrion": -1, "nsw": 0, "lorbit": 11, "nedos": 5001}, + "kpoints_opt": { + "line": 51, + }, + }, + "ph_bands": { + "incar": { + "ibrion": -1, + "nsw": 0, + "elph_run": True, + "ismear": None, + "sigma": None, + "ediff": None, + "lreal": None, + "lwave": None, + "lcharg": None, + }, + "qpoints": { + "line": 51, + }, + }, + "supercell": { + "incar": { + "lwap": True, + "isym": 0, + }, + }, + "relax": { + "incar": { + "ediffg": -1e-6, + "ibrion": 2, + "isif": 3, + "nsw": 10, + }, + }, + "nac": { + "incar": { + "lepsilon": True, + "npar": None, + "kpar": None, + }, + }, + }, + "scheduler": { + "scheduler_name": "(sge, etc, custom)", + "job_name": "vasp-elph", + "mpirun_command": "mpirun", + "vasp_binary": "vasp_std", + "prepend_text": "", + "append_text": "", + "custom_template": "", + }, +} diff --git a/src/velph/utils/__init__.py b/src/velph/utils/__init__.py new file mode 100644 index 0000000..5cd472a --- /dev/null +++ b/src/velph/utils/__init__.py @@ -0,0 +1 @@ +"""utils module.""" diff --git a/src/velph/utils/scheduler.py b/src/velph/utils/scheduler.py new file mode 100644 index 0000000..b7e2cac --- /dev/null +++ b/src/velph/utils/scheduler.py @@ -0,0 +1,103 @@ +"""Utilities to handle scheduler scripts.""" + +from __future__ import annotations + +import copy +from typing import Optional, Union + + +def get_sge_scheduler_script( + toml_scheduler_dict: dict, + job_id: Optional[Union[str, int]] = None, +) -> str: + """Return scheduler script of SGE. + + Supported parameters + -------------------- + Necessary tags: + job_name + mpirun_command + vasp_binary + prepend_text + append_text + Optional tags: + pe + walltime : [hours:minutes:]seconds, e.g., 12:00:00 + + """ + header = """#!/bin/bash +#$ -cwd +#$ -S /bin/bash +#$ -m n +#$ -N {job_name} +#$ -V +#$ -o _scheduler-stdout.txt +#$ -e _scheduler-stderr.txt +""" + params = [] + if "pe" in toml_scheduler_dict: + params.append("#$ -pe {pe}") + if "walltime" in toml_scheduler_dict: + params.append("#$ -l h_rt={walltime}") + if params: + params_header = "\n".join(params) + "\n" + else: + params_header = "" + + commands = """ +{prepend_text} + +{mpirun_command} {vasp_binary} + +{append_text} +""" + scheduler_template = header + params_header + commands + + return get_custom_schedular_script(scheduler_template, toml_scheduler_dict, job_id) + + +def get_slurm_scheduler_script( + toml_scheduler_dict: dict, + job_id: Optional[Union[str, int]] = None, +) -> str: + """Return scheduler script of SLURM. + + Supported parameters + -------------------- + Necessary tags: + job_name + mpirun_command + vasp_binary + prepend_text + append_text + partition + nodes + ntasks + + """ + scheduler_template = """#!/bin/bash +#SBATCH --job-name={job_name} +#SBATCH --partition={partition} +#SBATCH --nodes={nodes} +#SBATCH --ntasks={ntasks} +#SBATCH --time=96:00:00 # Time limit hrs:min:sec +#SBATCH --output=ci_%j.log # Standard output and error log + +{prepend_text} + +{mpirun_command} {vasp_binary} + +{append_text} +""" + + return get_custom_schedular_script(scheduler_template, toml_scheduler_dict, job_id) + + +def get_custom_schedular_script( + template: str, toml_scheduler_dict: dict, job_id: Optional[Union[str, int]] +) -> str: + """Return scheduler script with given template.""" + sched_dict = copy.deepcopy(toml_scheduler_dict) + if job_id is not None: + sched_dict["job_name"] += f"-{job_id}" + return template.format(**sched_dict) diff --git a/src/velph/utils/vasp.py b/src/velph/utils/vasp.py new file mode 100644 index 0000000..03b8e22 --- /dev/null +++ b/src/velph/utils/vasp.py @@ -0,0 +1,384 @@ +"""Utilities to handle VASP files.""" + +from __future__ import annotations + +import io +import os +from collections import defaultdict +from typing import Optional, Union + +import numpy as np +import seekpath +from phonopy.structure.cells import PhonopyAtoms + + +class VaspKpoints: + """KPOINTS file writer. + + At least following three formats must be supported. + + --------------------------------------------- + # Generated by velph + 0 + Gamma + 18 18 18 + 0.000000000 0.000000000 0.000000000 + --------------------------------------------- + + --------------------------------------------- + # Generated by velph + 0 + Reciprocal + 0.000000000 0.045454545 0.045454545 + 0.045454545 0.000000000 0.045454545 + 0.045454545 0.045454545 0.000000000 + 0.000000000 0.000000000 0.000000000 + --------------------------------------------- + + --------------------------------------------- + k points along high symmetry lines by velph + 51 + line mode + fractional + 0.00000000 0.00000000 0.00000000 GAMMA + 0.50000000 0.00000000 0.50000000 X + + 0.50000000 0.00000000 0.50000000 X + 0.62500000 0.25000000 0.62500000 U + + 0.62500000 0.25000000 0.62500000 U + 0.37500000 0.37500000 0.75000000 K + + 0.37500000 0.37500000 0.75000000 K + 0.00000000 0.00000000 0.00000000 GAMMA + --------------------------------------------- + + """ + + @classmethod + def write_line_mode( + cls, + fp: Union[str, bytes, os.PathLike, io.IOBase], + cell: PhonopyAtoms, + toml_dict: dict, + ) -> None: + """Write KPOINTS with line mode.""" + lines = cls._get_line_mode(toml_dict, cell) + cls._write_lines(fp, lines) + + @staticmethod + def _write_lines(fp, lines): + if isinstance(fp, io.IOBase): + fp.write(("\n".join(lines)).encode("utf-8")) + else: + with open(fp, "w") as w: + print("\n".join(lines), file=w) + + @staticmethod + def _get_line_mode(toml_dict: dict, cell: PhonopyAtoms) -> list: + """Return KPOINTS lines. + + toml_dict['line'] is necessary. + + """ + if "line" not in toml_dict: + raise RuntimeError("line in toml_dict is not found.") + lines = [] + lines.append("k points along high symmetry lines by velph") + lines.append(str(toml_dict["line"]) + "") + lines.append("line mode") + lines.append("fractional") + + if "path" in toml_dict: + for p in list(toml_dict["path"]): + for i in range(2): + coord = " ".join([f"{toml_dict[p[i]][j]:.8f}" for j in range(3)]) + lines.append(f"{coord} {p[i]}") + lines.append("") + else: + band_path = seekpath.get_path(cell.totuple()) + for p in list(band_path["path"]): + for i in range(2): + coord = " ".join( + [f'{band_path["point_coords"][p[i]][j]:.8f}' for j in range(3)] + ) + lines.append(f"{coord} {p[i]}") + lines.append("") + return lines + + @classmethod + def write_mesh_mode( + cls, + fp: Union[str, bytes, os.PathLike, io.IOBase], + toml_dict: dict, + ): + """Write KPOINTS with mesh mode.""" + lines = cls._get_mesh_mode(toml_dict) + cls._write_lines(fp, lines) + + @staticmethod + def _get_mesh_mode(toml_dict: dict) -> list: + if "mesh" not in toml_dict: + raise RuntimeError('"mesh" not found in dict.') + + mesh = toml_dict["mesh"] + if "shift" in toml_dict: + shift = toml_dict["shift"] + else: + shift = [0, 0, 0] + + lines = ["# Generated by velph"] + lines.append("0") + if isinstance(mesh[0], int): + lines.append("Gamma") + lines.append(" ".join([f"{v:13d}" for v in mesh])) + lines.append(" ".join([f"{v:13.9f}" for v in shift])) + else: + lines.append("Reciprocal") + mesh_inv_t = np.linalg.inv(mesh).T + mesh_inv_t = np.where(np.abs(mesh_inv_t) < 1e-15, 0, mesh_inv_t) + for vec in mesh_inv_t: + lines.append(" ".join([f"{v:13.9f}" for v in vec])) + lines.append(" ".join([f"{v:13.9f}" for v in shift])) + return lines + + +class VaspIncar: + """Write INCAR file and expand INCAR value. + + Supported data types + -------------------- + int + float + str + bool + + INCAR writer + ------------ + Tag name is converted to uppercase. + True is represented by ".TRUE.". + False is represented by ".FALSE.". + Tags are sorted by alphabetical order. + + INCAR value expander + -------------------- + Asterisk (*) is considered to expand INCAR value. + + """ + + specific_tags = [] + + @classmethod + def write(cls, fp: Union[str, bytes, os.PathLike, io.IOBase], toml_dict: dict): + """Write INCAR.""" + lines = cls._get_incar(toml_dict) + cls._write_lines(fp, lines) + + @staticmethod + def expand(line: str) -> list[float]: + """Expand right hand side of INCAR tag line. + + Parameters + ---------- + line: str + "3*1 0 0 0 3*2" -> [1., 1., 1., 0., 0., 0., 2., 2., 2.] + + Returns + ------- + list[float] + Expanded INCAR value. + + """ + vals = [] + for chunk in line.split(): + if "*" in chunk: + n, v = chunk.split("*") + vals += [float(v)] * int(n) + else: + vals.append(float(chunk)) + return vals + + @classmethod + def _get_incar(cls, toml_dict: dict) -> list: + sorted_list = sorted(toml_dict.items(), key=lambda pair: pair[0].lower()) + lines = [] + for key, value in sorted_list: + if value is None: + continue + if isinstance(value, bool): + if value: + lines.append(f"{key.upper()} = .TRUE.") + else: + lines.append(f"{key.upper()} = .FALSE.") + elif isinstance(value, list): + flattened_list = cls._flatten_list(value) + if key == "magmom": + list_str = cls._compress_magmom_values(flattened_list) + else: + list_str = " ".join([f"{v}" for v in flattened_list]) + lines.append(f"{key.upper()} = {list_str}") + elif isinstance(value, str): + lines.append(f"{key.upper()} = {value}") + elif isinstance(value, (float, int)): + lines.append(f"{key.upper()} = {value}") + else: + raise NotImplementedError( + f"Handler for value type {type(value)} not implemented." + ) + return lines + + @staticmethod + def _write_lines(fp: Union[str, bytes, os.PathLike, io.IOBase], lines: list[str]): + if isinstance(fp, io.IOBase): + fp.write(("\n".join(lines)).encode("utf-8")) + else: + with open(fp, "w") as w: + print("\n".join(lines), file=w) + + @staticmethod + def _compress_magmom_values(values, tolerance=1e-15): + uniq_vals = [[values[0]]] + for i, v in enumerate(values[1:]): + if abs(v - values[i]) < tolerance: + uniq_vals[-1].append(v) + else: + uniq_vals.append([v]) + return " ".join([f"{len(vals)}*{vals[0]}" for vals in uniq_vals]) + + @classmethod + def _flatten_list(cls, values): + val_list = [] + for v in values: + if isinstance(v, list): + val_list += cls._flatten_list(v) + else: + val_list.append(v) + return val_list + + +class VaspPotcar: + """POTCAR reader. + + Attributes + ---------- + enmax : list[float] + ENMAX of atoms. + + """ + + value_types = {"ENMAX": float, "TITEL": str} + + def __init__(self, fp: Union[str, bytes, os.PathLike, io.IOBase]): + """Init method.""" + self._property_dict = defaultdict(list) + self._read(fp) + + @property + def enmax(self) -> list[float]: + """Return values of ENMAX in POTCAR as a list.""" + return self._property_dict["ENMAX"] + + @property + def titel(self) -> list[float]: + """Return values of TITEL in POTCAR as a list.""" + return self._property_dict["TITEL"] + + def _read(self, fp: Union[str, bytes, os.PathLike, io.IOBase]): + if isinstance(fp, io.IOBase): + self._parse(fp) + else: + with open(fp) as _fp: + self._parse(_fp) + + def _parse(self, fp: io.IOBase): + """Parse lines of POTCAR. + + This method will be more complicated to support more properties. + + """ + for line in fp: + for key in self.value_types: + if key in line: + if key == "ENMAX": + ary = line.split() + index = ary.index(key) + valstr = ary[index + 2].strip(" ;") + value = self.value_types[key](valstr) + self._property_dict[key].append(value) + elif key == "TITEL": + ary = line.split("=") + self._property_dict[key].append(ary[1].strip()) + + +class CutoffToFFTMesh: + """Determin NGX, NGY, NGX.""" + + @classmethod + def get_FFTMesh( + cls, cutoff_eV: float, lattice: np.ndarray, incar_prec: Optional[str] = None + ) -> np.ndarray: + """Return FFT mesh corresponding to (NGX, NGY, NGZ). + + The return value has to be dividable by 2 and factorized by 2, 3, 5, and 7. + + Parameters + ---------- + lattice : np.ndarray + Basis vectors in row vectors. + cutoff_eV : float + Plane wave cutoff energy in eV. + incar_prec : str or None + Default is None, corresponding to "normal". + cutoff_factor is 4 if 'high', 'accurate', or 'single'. Otherwise 3. + Note that this is VASP6 definition. + + """ + lengths = np.linalg.norm(lattice, axis=1) / 0.529177249 + cutoff = np.sqrt(cutoff_eV / 13.605826) / (2 * np.pi / lengths) + fft_mesh = np.rint(cutoff * cls._get_cutoff_factor(incar_prec)).astype(int) + for i in range(3): + while not cls._is_factorized_by_2357(fft_mesh[i]): + fft_mesh[i] += 1 + return fft_mesh + + @staticmethod + def _get_cutoff_factor(prec: Optional[str]) -> int: + """Return factor to multiply to cutoff. + + Note this is the VASP6 convention. + + """ + if prec == "singlen" or prec is None: + return 3 + if prec[0].lower() in ("h", "a", "s"): + return 4 + else: + return 3 + + @staticmethod + def _is_factorized_by_2357(n: int) -> bool: + """Check if n can be dividable by 2 and be factorized only by 2, 3, 5, and 7.""" + if (n // 2) * 2 != n: + return False + + _n = n + for div in (2, 3, 5, 7): + while (_n // div) * div == _n: + _n = _n // div + + if _n == 1: + return True + else: + return False + + +def read_magmom(magmom: str) -> Optional[list[float]]: + """Read text file to obtain MAGMOM information. + + Parameters + ---------- + magmom : str + String corresponding to INCAR MAGMOM tag value, e.g., "24*1" or "0 0 1". + + """ + return VaspIncar().expand(magmom.strip()) diff --git a/test/conftest.py b/test/conftest.py index 6a07841..241e3ef 100644 --- a/test/conftest.py +++ b/test/conftest.py @@ -4,9 +4,8 @@ import pathlib -import pytest - import phelel +import pytest from phelel import Phelel from phelel.api_phelel import PhelelInput from phelel.interface.vasp.file_IO import ( diff --git a/test/cui/test_phelel_cui.py b/test/cui/test_phelel_cui.py index 6b65ca9..5e7c7f4 100644 --- a/test/cui/test_phelel_cui.py +++ b/test/cui/test_phelel_cui.py @@ -8,7 +8,6 @@ from typing import Optional import pytest - from phelel.cui.phelel_script import main cwd = pathlib.Path(__file__).parent diff --git a/test/interface/test_phelel_yaml.py b/test/interface/test_phelel_yaml.py index cb207b9..293d3b2 100644 --- a/test/interface/test_phelel_yaml.py +++ b/test/interface/test_phelel_yaml.py @@ -4,11 +4,10 @@ from pathlib import Path import numpy as np -import yaml -from phonopy.structure.cells import isclose - import phelel +import yaml from phelel.interface.phelel_yaml import PhelelYaml, load_phelel_yaml +from phonopy.structure.cells import isclose cwd = Path(__file__).parent diff --git a/test/interface/vasp/test_derivatives.py b/test/interface/vasp/test_derivatives.py index 8187e54..cf80517 100644 --- a/test/interface/vasp/test_derivatives.py +++ b/test/interface/vasp/test_derivatives.py @@ -3,7 +3,6 @@ from pathlib import Path import numpy as np - from phelel import Phelel from phelel.interface.phelel_yaml import PhelelYaml from phelel.interface.vasp.derivatives import ( diff --git a/test/test_api_phelel.py b/test/test_api_phelel.py index a95d060..ca24f69 100644 --- a/test/test_api_phelel.py +++ b/test/test_api_phelel.py @@ -4,7 +4,6 @@ import h5py import numpy as np - from phelel import Phelel from phelel.file_IO import read_phelel_params_hdf5 from phelel.utils.data import cmplx2real diff --git a/test/utils/test_lattice_points.py b/test/utils/test_lattice_points.py index 10d5f07..0cd0f07 100644 --- a/test/utils/test_lattice_points.py +++ b/test/utils/test_lattice_points.py @@ -3,7 +3,6 @@ import os import numpy as np - from phelel.utils.lattice_points import get_lattice_points current_dir = os.path.dirname(os.path.abspath(__file__)) diff --git a/test/utils/test_spherical_harmonics.py b/test/utils/test_spherical_harmonics.py index 7f108fe..a9b0862 100644 --- a/test/utils/test_spherical_harmonics.py +++ b/test/utils/test_spherical_harmonics.py @@ -3,7 +3,6 @@ import pathlib import numpy as np - from phelel.utils.spherical_harmonics import ( LxLyLzMatrices, SHRotationMatrices, diff --git a/test/utils/test_spinor.py b/test/utils/test_spinor.py index f8e6740..fc8d657 100644 --- a/test/utils/test_spinor.py +++ b/test/utils/test_spinor.py @@ -3,7 +3,6 @@ import pathlib import numpy as np - from phelel.utils.spinor import PauliMatrices, SpinorRotationMatrices, SxSySzMatrices cwd = pathlib.Path(__file__).parent diff --git a/test/velph/__init__.py b/test/velph/__init__.py new file mode 100644 index 0000000..fa61198 --- /dev/null +++ b/test/velph/__init__.py @@ -0,0 +1 @@ +"""tests module.""" diff --git a/test/velph/cli/__init__.py b/test/velph/cli/__init__.py new file mode 100644 index 0000000..31c1276 --- /dev/null +++ b/test/velph/cli/__init__.py @@ -0,0 +1 @@ +"""CLI implementation.""" diff --git a/test/velph/cli/init/POSCAR_NaCl b/test/velph/cli/init/POSCAR_NaCl new file mode 100644 index 0000000..b28cd1d --- /dev/null +++ b/test/velph/cli/init/POSCAR_NaCl @@ -0,0 +1,15 @@ +Na Cl + 1.00000000000000 + 5.6903014761756712 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 5.6903014761756712 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 5.6903014761756712 + 4 4 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 diff --git a/test/velph/cli/init/POSCAR_Ti b/test/velph/cli/init/POSCAR_Ti new file mode 100644 index 0000000..53c436f --- /dev/null +++ b/test/velph/cli/init/POSCAR_Ti @@ -0,0 +1,10 @@ +generated by phonopy + 1.0 +2.95 0 0 +-1.475 2.554774941164094 0 +0 0 4.68 +Ti + 2 +Direct + 0.3333333333333360 0.6666666666666640 0.2500000000000000 + 0.6666666666666640 0.3333333333333360 0.7500000000000000 diff --git a/test/velph/cli/init/test_cmd_init.py b/test/velph/cli/init/test_cmd_init.py new file mode 100644 index 0000000..f424bf3 --- /dev/null +++ b/test/velph/cli/init/test_cmd_init.py @@ -0,0 +1,496 @@ +"""Tests CLIs.""" + +import dataclasses +import io +import itertools +import pathlib +from collections.abc import Callable +from typing import Literal, Optional + +import numpy as np +import pytest +import tomli +from phono3py.phonon.grid import BZGrid, get_ir_grid_points +from phonopy.interface.calculator import read_crystal_structure +from phonopy.interface.phonopy_yaml import load_phonopy_yaml +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import get_primitive +from velph.cli.init.init import ( + _collect_init_params, + _determine_cell_choices, + _get_cells, + _get_template_init_params, + _get_toml_lines, + _get_velph_dict, + _parse_velph_template, + _run_init, + run_init, +) +from velph.cli.utils import ( + CellChoice, + DefaultCellChoices, + PrimitiveCellChoice, + VelphFilePaths, + VelphInitParams, + get_symmetry_dataset, +) +from velph.templates import default_template_dict + +cwd = pathlib.Path(__file__).parent + + +@pytest.mark.parametrize( + "symmetrize_cell,find_primitive", itertools.product([True, False], repeat=2) +) +def test_run_init_read_cell( + helper_methods: Callable, symmetrize_cell: bool, find_primitive: bool +): + """Test combinatons of symmetrize_cell and find_primitive options in run_init . + + Command options: --symmetrize --no-find-primitive + + """ + cell_filepath = cwd / "POSCAR_NaCl" + cmd_init_options = { + "symmetrize_cell": symmetrize_cell, + "find_primitive": find_primitive, + "max_num_atoms": 120, + } + vfp = VelphFilePaths(cell_filepath=cell_filepath) + toml_lines = run_init(cmd_init_options, vfp) + velph_dict = tomli.loads("\n".join(toml_lines)) + unitcell = load_phonopy_yaml(velph_dict["unitcell"]).unitcell + pcell = load_phonopy_yaml(velph_dict["primitive_cell"]).unitcell + cell_ref, _ = read_crystal_structure(cell_filepath, interface_mode="vasp") + if symmetrize_cell and find_primitive: + helper_methods.compare_cells(unitcell, cell_ref) + pcell_ref = get_primitive(unitcell, velph_dict["symmetry"]["primitive_matrix"]) + helper_methods.compare_cells(pcell, pcell_ref) + elif symmetrize_cell and not find_primitive: + helper_methods.compare_cells(unitcell, cell_ref) + helper_methods.compare_cells(pcell, cell_ref) + elif not symmetrize_cell and find_primitive: + helper_methods.compare_cells(unitcell, cell_ref) + pcell_ref = get_primitive(unitcell, velph_dict["symmetry"]["primitive_matrix"]) + helper_methods.compare_cells(pcell, pcell_ref) + elif not symmetrize_cell and not find_primitive: + helper_methods.compare_cells_with_order(unitcell, cell_ref) + helper_methods.compare_cells_with_order(pcell, cell_ref) + + +def test_run_init_read_cell_and_magmom(): + """Test read_magmom.""" + cell_filepath = cwd / "POSCAR_NaCl" + magmom = "1 1 1 1 -1 -1 -1 -1" + cmd_init_options = {"find_primitive": True, "max_num_atoms": 120, "magmom": magmom} + vfp = VelphFilePaths(cell_filepath=cell_filepath) + toml_lines = run_init(cmd_init_options, vfp) + velph_dict = tomli.loads("\n".join(toml_lines)) + unitcell = load_phonopy_yaml(velph_dict["unitcell"]).unitcell + pcell = load_phonopy_yaml(velph_dict["primitive_cell"]).unitcell + np.testing.assert_allclose(unitcell.magnetic_moments, [1, 1, 1, 1, -1, -1, -1, -1]) + np.testing.assert_allclose(pcell.magnetic_moments, [1, -1]) + + +def test_run_init_without_max_num_atoms( + nacl_cell: PhonopyAtoms, +): + """Test run_init without max_num_atoms.""" + template_str = "\n".join([]).encode("utf-8") + velph_template_fp = io.BytesIO(template_str) + toml_lines = _run_init(nacl_cell, {}, velph_template_fp=velph_template_fp) + assert toml_lines is None + + +def test_get_toml_lines_minimum(nacl_cell: PhonopyAtoms): + """Minimum test of _get_toml_lines. + + Minimum number of the functions in _run_init are called in this test. + + """ + velph_dict = {} + input_cell = nacl_cell + unitcell, primitive, sym_dataset = _get_cells( + input_cell, 1e-5, True, True, PrimitiveCellChoice.STANDARDIZED + ) + vip = VelphInitParams(max_num_atoms=100) + cell_choices = dataclasses.asdict(DefaultCellChoices()) + toml_lines = _get_toml_lines( + velph_dict, + vip, + unitcell, + primitive, + cell_choices, + sym_dataset, + ) + velph_dict = tomli.loads("\n".join(toml_lines)) + + +def test_get_toml_lines_medium(nacl_cell: PhonopyAtoms): + """Medium test of _get_toml_lines. + + Most of the functions in _run_init are called in this test. + + """ + input_cell = nacl_cell + velph_template_dict = _parse_velph_template(velph_template_fp=io.BytesIO(b"")) + velph_dict = _get_velph_dict(velph_template_dict) + template_init_params = _get_template_init_params(velph_template_dict) + vip = _collect_init_params( + cmd_init_options={"max_num_atoms": 120}, + template_init_params=template_init_params, + template_toml_filepath=pathlib.Path(""), + ) + unitcell, primitive, sym_dataset = _get_cells( + input_cell, + vip.tolerance, + vip.symmetrize_cell, + vip.find_primitive, + vip.primitive_cell_choice, + ) + cell_choices = _determine_cell_choices(vip, velph_dict) + toml_lines = _get_toml_lines( + velph_dict, + vip, + unitcell, + primitive, + cell_choices, + sym_dataset, + ) + velph_dict = tomli.loads("\n".join(toml_lines)) + + +@pytest.mark.parametrize( + "cell_for_relax,cell_for_nac", + itertools.product(["primitive", "unitcell", None], repeat=2), +) +def test_run_init_cmd_option_cell_choices( + cell_for_relax: Optional[str], cell_for_nac: Optional[str] +): + """Simple test of cell_for_nac and cell_for_relax from cmd-line options. + + Choices are primitive or unitcell. + + """ + cell_filepath = cwd / "POSCAR_NaCl" + cmd_init_options = {"max_num_atoms": 120} + if cell_for_relax: + cmd_init_options["cell_for_relax"] = cell_for_relax + if cell_for_nac: + cmd_init_options["cell_for_nac"] = cell_for_nac + vfp = VelphFilePaths(cell_filepath=cell_filepath) + toml_lines = run_init(cmd_init_options, vfp) + velph_dict = tomli.loads("\n".join(toml_lines)) + + _test_velph_dict_cell_choices(velph_dict, "relax", cell_for_relax) + _test_velph_dict_cell_choices(velph_dict, "nac", cell_for_nac) + + +@pytest.mark.parametrize( + "cell_for_relax,cell_for_nac", + itertools.product(["primitive", "unitcell", None], repeat=2), +) +def test_run_init_template_init_options_cell_choices( + nacl_cell: PhonopyAtoms, cell_for_relax: Optional[str], cell_for_nac: Optional[str] +): + """Test of cell_for_nac and cell_for_relax from [init.options]. + + Choices are primitive or unitcell. + + """ + input_cell = nacl_cell + template_lines = ["[init.options]", "max_num_atoms = 120"] + if cell_for_relax: + template_lines += [f'cell_for_relax = "{cell_for_relax}"'] + if cell_for_nac: + template_lines += [f'cell_for_nac = "{cell_for_nac}"'] + template_str = "\n".join(template_lines).encode("utf-8") + velph_template_fp = io.BytesIO(template_str) + toml_lines = _run_init(input_cell, {}, velph_template_fp=velph_template_fp) + velph_dict = tomli.loads("\n".join(toml_lines)) + + _test_velph_dict_cell_choices(velph_dict, "relax", cell_for_relax) + _test_velph_dict_cell_choices(velph_dict, "nac", cell_for_nac) + + +@pytest.mark.parametrize( + "cell_for_relax,cell_for_nac", + itertools.product(["primitive", "unitcell", None], repeat=2), +) +def test_run_init_template_vasp_calc_cell_cell_choices( + nacl_cell: PhonopyAtoms, cell_for_relax: Optional[str], cell_for_nac: Optional[str] +): + """Test of cell_for_nac and cell_for_relax from [vasp.*.cell]. + + Choices are primitive or unitcell. + + """ + input_cell = nacl_cell + template_lines = ["[init.options]", "max_num_atoms = 120"] + if cell_for_relax: + template_lines += ["[vasp.relax]", f'cell = "{cell_for_relax}"'] + if cell_for_nac: + template_lines += ["[vasp.nac]", f'cell = "{cell_for_nac}"'] + template_str = "\n".join(template_lines).encode("utf-8") + velph_template_fp = io.BytesIO(template_str) + toml_lines = _run_init(input_cell, {}, velph_template_fp=velph_template_fp) + velph_dict = tomli.loads("\n".join(toml_lines)) + + _test_velph_dict_cell_choices(velph_dict, "relax", cell_for_relax) + _test_velph_dict_cell_choices(velph_dict, "nac", cell_for_nac) + + +@pytest.mark.parametrize( + "calc_type,cell_choices", + itertools.product( + ["relax", "nac"], + itertools.product(["primitive", "unitcell", None], repeat=3), + ), +) +def test_run_init_combination_relax_options_and_tag_cell_choices( + nacl_cell: PhonopyAtoms, calc_type: str, cell_choices: Optional[str] +): + """Test for three ways and their combinations to specify cell_for-calcs. + + calc_type : + ["relax", "nac"] + cell_choices for cmd-line-options, [init.options], [vasp.*.cell] : + ["primitive", "unitcell", None] + + """ + cell_for_calc_cmd, cell_for_calc, vasp_calc_cell = cell_choices + input_cell = nacl_cell + velph_template_fp = None + + template_lines = ["[init.options]", "max_num_atoms = 120"] + if cell_for_calc: + template_lines += [f'cell_for_{calc_type} = "{cell_for_calc}"'] + if vasp_calc_cell: + template_lines += [f"[vasp.{calc_type}]"] + template_lines += [f'cell = "{vasp_calc_cell}"'] + velph_template_fp = io.BytesIO("\n".join(template_lines).encode("utf-8")) + + cmd_init_options = {"max_num_atoms": 120} + if cell_for_calc_cmd: + cmd_init_options[f"cell_for_{calc_type}"] = cell_for_calc_cmd + toml_lines = _run_init( + input_cell, + cmd_init_options, + velph_template_fp=velph_template_fp, + ) + velph_dict = tomli.loads("\n".join(toml_lines)) + + if cell_for_calc_cmd: + assert velph_dict["vasp"][f"{calc_type}"]["cell"] == cell_for_calc_cmd + elif cell_for_calc and cell_for_calc_cmd is None: + assert velph_dict["vasp"][f"{calc_type}"]["cell"] == cell_for_calc + elif vasp_calc_cell and cell_for_calc is None and cell_for_calc_cmd is None: + assert velph_dict["vasp"][f"{calc_type}"]["cell"] == vasp_calc_cell + else: + _test_velph_dict_cell_choices(velph_dict, calc_type, False) + + +@pytest.mark.parametrize("symmetrize_cell", [True, False]) +def test_run_init_show_toml(symmetrize_cell: bool): + """Show toml.""" + cell_filepath = cwd / "POSCAR_NaCl" + vip = {"symmetrize_cell": symmetrize_cell, "max_num_atoms": 120} + vfp = VelphFilePaths(cell_filepath=cell_filepath) + toml_lines = run_init(vip, vfp) + print("\n".join(toml_lines)) + + +@pytest.mark.parametrize( + "in_template,in_options", + itertools.product([True, False], repeat=2), +) +def test_run_init_template_amplitude( + nacl_cell: PhonopyAtoms, in_template: bool, in_options: bool +): + """Test of preference of amplitude in init option and [phelel]. + + Preference order: + cmd_options > [init.options] > [phelel] + + Similar tests should be written for "diagonal", "plusminus", and + "phelel_nosym". + + """ + input_cell = nacl_cell + template_lines = ["[init.options]", "max_num_atoms = 120"] + cmd_options = {} + if in_template: + template_lines += ["amplitude = 0.06"] + if in_options: + cmd_options["amplitude"] = 0.04 + template_lines += ["[phelel]", "amplitude = 0.05"] + template_str = "\n".join(template_lines).encode("utf-8") + velph_template_fp = io.BytesIO(template_str) + toml_lines = _run_init(input_cell, cmd_options, velph_template_fp=velph_template_fp) + velph_dict = tomli.loads("\n".join(toml_lines)) + if in_options: + np.testing.assert_allclose(velph_dict["phelel"]["amplitude"], 0.04) + elif in_template: + np.testing.assert_allclose(velph_dict["phelel"]["amplitude"], 0.06) + else: + np.testing.assert_allclose(velph_dict["phelel"]["amplitude"], 0.05) + + +@pytest.mark.parametrize( + "plusminus,diagonal", itertools.product([True, False], repeat=2) +) +def test_run_init_plusminus_diagonal(plusminus: bool, diagonal: bool): + """Show toml.""" + cell_filepath = cwd / "POSCAR_Ti" + vip = { + "plusminus": plusminus, + "diagonal": diagonal, + "amplitude": 0.05, + "max_num_atoms": 80, + } + vfp = VelphFilePaths(cell_filepath=cell_filepath) + toml_lines = run_init(vip, vfp) + velph_dict = tomli.loads("\n".join(toml_lines)) + assert velph_dict["phelel"]["diagonal"] is diagonal + if plusminus is False: + assert velph_dict["phelel"]["plusminus"] == "auto" + else: + assert velph_dict["phelel"]["plusminus"] is True + np.testing.assert_almost_equal(velph_dict["phelel"]["amplitude"], 0.05) + np.testing.assert_array_equal( + velph_dict["phelel"]["supercell_dimension"], [4, 4, 2] + ) + + +@pytest.mark.parametrize("index,kspacing,num_ir_kpts", [(0, 0.1, 360), (1, 0.2, 50)]) +def test_run_init_with_use_grg( + tio2_prim_cell: PhonopyAtoms, index: int, kspacing: float, num_ir_kpts: int +): + """Return velph_dict by running _run_init with use_grg. + + VASP returns 360 and 50 ir-kpoints. These values are compared with those + obtained from phono3py. + + """ + ref_grid = ( + [[0, 17, 17], [17, 0, 17], [7, 7, 0]], + [[0, 8, 8], [8, 0, 8], [3, 3, 0]], + ) + input_cell = tio2_prim_cell + toml_lines = _run_init( + input_cell, {"use_grg": True, "kspacing": kspacing, "max_num_atoms": 120} + ) + # print("\n".join(toml_lines)) + velph_dict = tomli.loads("\n".join(toml_lines)) + for calc in ("relax", "nac"): + try: + if velph_dict["vasp"][calc]["cell"] == "primitive": + mesh = velph_dict["vasp"][calc]["kpoints"]["mesh"] + assert np.array(mesh).shape == (3, 3) + np.testing.assert_array_equal(mesh, ref_grid[index]) + except KeyError: + pass + + sym_dataset = get_symmetry_dataset(tio2_prim_cell) + bzgrid = BZGrid( + ref_grid[index], + lattice=tio2_prim_cell.cell, + symmetry_dataset=sym_dataset, + use_grg=True, + ) + assert len(get_ir_grid_points(bzgrid)[0]) == num_ir_kpts + + +@pytest.mark.parametrize("primitive_cell_choice", ["standardized", "reduced"]) +def test_run_init_with_primitive_cell_choice( + bi2te3_prim_cell: PhonopyAtoms, primitive_cell_choice: str +): + """Return velph_dict by running _run_init with primitive_cell_choice. + + VASP returns 360 and 50 ir-kpoints. These values are compared with those + obtained from phono3py. + + """ + input_cell = bi2te3_prim_cell + toml_lines = _run_init( + input_cell, + {"primitive_cell_choice": primitive_cell_choice, "max_num_atoms": 12}, + ) + velph_dict = tomli.loads("\n".join(toml_lines)) + + # Check lenghts of basis vectors. + lattice = velph_dict["primitive_cell"]["lattice"] + lengths = np.linalg.norm(lattice, axis=1) + if primitive_cell_choice == "standardized": + ref_lengths = [10.78873291, 10.78873291, 10.78873291] + elif primitive_cell_choice == "reduced": + ref_lengths = [4.44300549, 4.44300549, 10.78873291] + is_found = False + for ref_perm in itertools.permutations(ref_lengths): + for perm in itertools.permutations(lengths): + if np.allclose(ref_perm, perm): + is_found = True + break + assert is_found + + +@pytest.mark.parametrize("encut", [300, 400, None]) +def test_run_init_template_with_vasp_incar( + nacl_cell: PhonopyAtoms, encut: Optional[float] +): + """Test of [vasp.incar] settings.""" + input_cell = nacl_cell + if encut is None: + template_lines = ["[vasp.incar]"] + else: + template_lines = ["[vasp.incar]", f"encut = {encut}"] + template_str = "\n".join(template_lines).encode("utf-8") + velph_template_fp = io.BytesIO(template_str) + toml_lines = _run_init( + input_cell, {"max_num_atoms": 120}, velph_template_fp=velph_template_fp + ) + velph_dict = tomli.loads("\n".join(toml_lines)) + for key in velph_dict["vasp"]: + try: + velph_dict["vasp"][key]["incar"]["encut"] + if encut is None: + assert velph_dict["vasp"][key]["incar"]["encut"] == pytest.approx( + default_template_dict["vasp"]["incar"]["encut"] + ) + else: + assert velph_dict["vasp"][key]["incar"]["encut"] == pytest.approx(encut) + except KeyError: + print(f"Note [vasp.{key}.incar] doesn't have encut entry.") + + +def test_run_init_template_with_vasp_calc_type_scheduler(nacl_cell: PhonopyAtoms): + """Test of [vasp.calc_type.scheduler] settings.""" + input_cell = nacl_cell + template_lines = ["[vasp.selfenergy.scheduler]", 'pe = "mpi* 144"'] + template_str = "\n".join(template_lines).encode("utf-8") + velph_template_fp = io.BytesIO(template_str) + toml_lines = _run_init( + input_cell, {"max_num_atoms": 120}, velph_template_fp=velph_template_fp + ) + velph_dict = tomli.loads("\n".join(toml_lines)) + assert "scheduler" in velph_dict["vasp"]["selfenergy"] + scheduler_dict = velph_dict["vasp"]["selfenergy"]["scheduler"] + assert "pe" in scheduler_dict + assert scheduler_dict["pe"] == "mpi* 144" + + +def _test_velph_dict_cell_choices( + velph_dict: dict, calc_type: Literal["relax", "nac"], cell_for_calc: bool +): + if cell_for_calc: + assert velph_dict["vasp"][f"{calc_type}"]["cell"] == cell_for_calc + else: + dcc = dataclasses.asdict(DefaultCellChoices()) + cell_choice_str = { + CellChoice.PRIMITIVE: "primitive", + CellChoice.UNITCELL: "unitcell", + } + assert ( + velph_dict["vasp"][f"{calc_type}"]["cell"] + == cell_choice_str[dcc[calc_type]] + ) diff --git a/test/velph/cli/supercell/differentiate/C111/phelel_disp_C111.yaml b/test/velph/cli/supercell/differentiate/C111/phelel_disp_C111.yaml new file mode 100644 index 0000000..914bc8b --- /dev/null +++ b/test/velph/cli/supercell/differentiate/C111/phelel_disp_C111.yaml @@ -0,0 +1,180 @@ +phelel: + version: "0.4.0" + calculator: vasp + frequency_unit_conversion_factor: 15.633302 + symmetry_tolerance: 1.00000e-05 + +physical_unit: + atomic_mass: "AMU" + length: "angstrom" + +space_group: + type: "Fd-3m" + number: 227 + Hall_symbol: "F 4d 2 3 -1d" + +primitive_matrix: +- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] +- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] +- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 0.000000000000000, 1.786805341004250, 1.786805341004250 ] # a + - [ 1.786805341004250, 0.000000000000000, 1.786805341004250 ] # b + - [ 1.786805341004250, 1.786805341004250, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reciprocal_lattice: # without 2pi + - [ -0.279829026993495, 0.279829026993495, 0.279829026993495 ] # a* + - [ 0.279829026993495, -0.279829026993495, 0.279829026993495 ] # b* + - [ 0.279829026993495, 0.279829026993495, -0.279829026993495 ] # c* + +unit_cell: + lattice: + - [ 3.573610682008501, -0.000000000000000, -0.000000000000000 ] # a + - [ 0.000000000000000, 3.573610682008501, -0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 3.573610682008501 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.500000000000000, 0.500000000000000, -0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 4 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 5 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 6 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 7 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 8 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 12.010700 + reduced_to: 5 + +supercell: + lattice: + - [ 3.573610682008501, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 3.573610682008501, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 3.573610682008501 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 4 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 5 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 6 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 7 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 8 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 12.010700 + reduced_to: 5 + +phonon_primitive_cell: + lattice: + - [ 0.000000000000000, 1.786805341004250, 1.786805341004250 ] # a + - [ 1.786805341004250, 0.000000000000000, 1.786805341004250 ] # b + - [ 1.786805341004250, 1.786805341004250, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reciprocal_lattice: # without 2pi + - [ -0.279829026993495, 0.279829026993495, 0.279829026993495 ] # a* + - [ 0.279829026993495, -0.279829026993495, 0.279829026993495 ] # b* + - [ 0.279829026993495, 0.279829026993495, -0.279829026993495 ] # c* + +phonon_supercell: + lattice: + - [ 3.573610682008501, 0.000000000000000, 0.000000000000000 ] # a + - [ 0.000000000000000, 3.573610682008501, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 3.573610682008501 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 3 + coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 4 + coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 5 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 6 + coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 7 + coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] + mass: 12.010700 + reduced_to: 5 + - symbol: C # 8 + coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] + mass: 12.010700 + reduced_to: 5 + +displacements: +- atom: 1 + displacement: + [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz b/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz new file mode 100644 index 0000000000000000000000000000000000000000..7de4eeb8c4d21da79c07d7dab434e8af9efe67e5 GIT binary patch literal 316772 zcmV((K;XaqH+ooF000E$*0e?f03iVu0001VFXf}+^>gq3T>vNpPO+K6Y;BX6W@*6` zhlu$D?m&n33;XD39^#=l+dgMG5d!zWf1U^7;XG0aYDJixQ!G%zifKK`FL_p8XAd2= z@j#~iq%;@Z`aMoiBLvWOdJh^MHdg~G{{;e0N6jRt$zGW;`>AGUWCG69q=aL_|K>`! zGBnFWsa&0t1Vp{iYCLUtE3hw8#+1Q@P$ox9=Frrd?^|1-16~+|Rsw#N2B0?qe}KI( zF@?j-+DH?#Zd_mi8aB}0XA3*dcoc|u(5^Rp`8E!Bfkma0$Sa~0iIxeyOrmc&c)w5m z59-DwxsCKUv!LSaEh@iRcXAS!Nhq9R`L^uxhJjk$wG8JJ1iEeE``2fa_4z-m(@mo# zVE*&+gYrCxMJYH=YsNm6}C5h8BEaya<_lr{SZo 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100644 index 0000000..8ff47cf --- /dev/null +++ b/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/inwap.yaml @@ -0,0 +1,489 @@ +cell: + NIONS: 8 + NKPTS: 365 + NBTOT: 24 + ISPIN: 1 + NRSPINORS: 1 + NCDIJ: 1 + DER: 3 + EFERMI: 9.85073961963107 + lattice: + - [ 3.5736106820, 0.0000000000, 0.0000000000 ] # a + - [ 0.0000000000, 3.5736106820, 0.0000000000 ] # b + - [ 0.0000000000, 0.0000000000, 3.5736106820 ] # c + rlattice: + - [ 0.2798290270, 0.0000000000, 0.0000000000 ] # a* + - [ 0.0000000000, 0.2798290270, 0.0000000000 ] # b* + - [ 0.0000000000, 0.0000000000, 0.2798290270 ] # c* + positions: + - [ 0.00279829026994, 0.00000000000000, 0.00000000000000 ] + - [ 0.50000000000000, 0.50000000000000, 0.00000000000000 ] + - [ 0.50000000000000, 0.00000000000000, 0.50000000000000 ] + - [ 0.00000000000000, 0.50000000000000, 0.50000000000000 ] + - [ 0.25000000000000, 0.25000000000000, 0.25000000000000 ] + - [ 0.75000000000000, 0.75000000000000, 0.25000000000000 ] + - [ 0.75000000000000, 0.25000000000000, 0.75000000000000 ] + - [ 0.25000000000000, 0.75000000000000, 0.75000000000000 ] +PAW: + LMDIM: 8 + LMMAX: [ 8, 8, 8, 8, 8, 8, 8, 8 ] + LDIM: 4 + LMAX: [ 4, 4, 4, 4, 4, 4, 4, 4 ] + lm_orbitals: + - atom_index: 1 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 2 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 3 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 4 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 5 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 6 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 7 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 8 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] +fft_grid: + coarse: [ 20, 20, 20 ] + fine: [ 40, 40, 40 ] +KPOINTS: +- [ 0.00000000000000, 0.00000000000000, 0.00000000000000 ] +- [ 0.11111111111112, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.11111111111112 ] +- [ 0.22222222222222, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.22222222222222, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.22222222222222 ] +- [ 0.33333333333334, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.33333333333334, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.33333333333334 ] +- [ 0.44444444444444, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.44444444444444, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.44444444444444 ] +- [ 0.11111111111112, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.11111111111112, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.11111111111112 ] +- [ -0.11111111111111, 0.11111111111112, 0.00000000000000 ] +- [ -0.11111111111111, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, -0.11111111111111, 0.11111111111112 ] +- [ 0.22222222222222, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.22222222222222, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.22222222222222 ] +- [ -0.11111111111111, 0.22222222222222, 0.00000000000000 ] +- [ -0.22222222222222, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, 0.11111111111112, 0.22222222222222 ] +- [ 0.00000000000000, -0.22222222222222, 0.11111111111112 ] +- [ -0.11111111111111, 0.00000000000000, 0.22222222222222 ] +- [ 0.22222222222222, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, -0.11111111111111, 0.22222222222222 ] +- [ 0.22222222222222, -0.11111111111111, 0.00000000000000 ] +- [ 0.11111111111112, 0.22222222222222, 0.00000000000000 ] +- [ 0.33333333333334, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.33333333333334, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.33333333333334 ] +- [ -0.11111111111111, 0.33333333333334, 0.00000000000000 ] +- [ -0.33333333333333, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, 0.11111111111112, 0.33333333333334 ] +- [ 0.00000000000000, -0.33333333333333, 0.11111111111112 ] +- [ -0.11111111111111, 0.00000000000000, 0.33333333333334 ] +- [ 0.33333333333334, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, -0.11111111111111, 0.33333333333334 ] +- [ 0.33333333333334, -0.11111111111111, 0.00000000000000 ] +- [ 0.11111111111112, 0.33333333333334, 0.00000000000000 ] +- [ 0.44444444444444, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.44444444444444, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.44444444444444 ] +- [ -0.11111111111111, 0.44444444444444, 0.00000000000000 ] +- [ -0.44444444444444, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, 0.11111111111112, 0.44444444444444 ] +- [ 0.00000000000000, -0.44444444444444, 0.11111111111112 ] +- [ -0.11111111111111, 0.00000000000000, 0.44444444444444 ] +- [ 0.44444444444444, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, -0.11111111111111, 0.44444444444444 ] +- [ 0.44444444444444, -0.11111111111111, 0.00000000000000 ] +- [ 0.11111111111112, 0.44444444444444, 0.00000000000000 ] +- [ 0.22222222222222, 0.22222222222222, 0.00000000000000 ] +- [ 0.00000000000000, 0.22222222222222, 0.22222222222222 ] +- [ 0.22222222222222, 0.00000000000000, 0.22222222222222 ] +- [ -0.22222222222222, 0.22222222222222, 0.00000000000000 ] +- [ -0.22222222222222, 0.00000000000000, 0.22222222222222 ] +- [ 0.00000000000000, -0.22222222222222, 0.22222222222222 ] +- [ 0.33333333333334, 0.22222222222222, 0.00000000000000 ] +- [ 0.00000000000000, 0.33333333333334, 0.22222222222222 ] +- [ 0.22222222222222, 0.00000000000000, 0.33333333333334 ] +- [ -0.22222222222222, 0.33333333333334, 0.00000000000000 ] +- [ -0.33333333333333, 0.00000000000000, 0.22222222222222 ] +- [ 0.00000000000000, 0.22222222222222, 0.33333333333334 ] +- [ 0.00000000000000, -0.33333333333333, 0.22222222222222 ] +- [ -0.22222222222222, 0.00000000000000, 0.33333333333334 ] +- [ 0.33333333333334, 0.00000000000000, 0.22222222222222 ] +- [ 0.00000000000000, -0.22222222222222, 0.33333333333334 ] +- [ 0.33333333333334, -0.22222222222222, 0.00000000000000 ] +- [ 0.22222222222222, 0.33333333333334, 0.00000000000000 ] +- [ 0.44444444444444, 0.22222222222222, 0.00000000000000 ] +- [ 0.00000000000000, 0.44444444444444, 0.22222222222222 ] +- [ 0.22222222222222, 0.00000000000000, 0.44444444444444 ] +- [ -0.22222222222222, 0.44444444444444, 0.00000000000000 ] +- [ -0.44444444444444, 0.00000000000000, 0.22222222222222 ] +- [ 0.00000000000000, 0.22222222222222, 0.44444444444444 ] +- [ 0.00000000000000, -0.44444444444444, 0.22222222222222 ] +- [ -0.22222222222222, 0.00000000000000, 0.44444444444444 ] +- [ 0.44444444444444, 0.00000000000000, 0.22222222222222 ] +- [ 0.00000000000000, -0.22222222222222, 0.44444444444444 ] +- [ 0.44444444444444, -0.22222222222222, 0.00000000000000 ] +- [ 0.22222222222222, 0.44444444444444, 0.00000000000000 ] +- [ 0.33333333333334, 0.33333333333334, 0.00000000000000 ] +- [ 0.00000000000000, 0.33333333333334, 0.33333333333334 ] +- [ 0.33333333333334, 0.00000000000000, 0.33333333333334 ] +- [ -0.33333333333333, 0.33333333333334, 0.00000000000000 ] +- [ -0.33333333333333, 0.00000000000000, 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12.010700 + reduced_to: 33 + +displacements: +- atom: 1 + displacement: + [ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ] diff --git a/test/velph/cli/supercell/differentiate/test_differentiate.py b/test/velph/cli/supercell/differentiate/test_differentiate.py new file mode 100644 index 0000000..404e0dd --- /dev/null +++ b/test/velph/cli/supercell/differentiate/test_differentiate.py @@ -0,0 +1,52 @@ +"""Tests CLIs.""" + +import pathlib + +import phelel +import pytest +from velph.cli.supercell.differentiate import run_derivatives + +cwd = pathlib.Path(__file__).parent +cwd_called = pathlib.Path.cwd() + + +def test_run_derivatives(): + """Test of run_derivatives. + + This test just checks the creation of hdf5 file and go through this command. + + """ + phe = phelel.load(cwd / "C111" / "phelel_disp_C111.yaml", fft_mesh=[9, 9, 9]) + hdf5_filename = "phelel_params_test_run_derivatives.hdf5" + run_derivatives(phe, hdf5_filename=hdf5_filename, dir_name=cwd / "C111/supercell") + file_path = pathlib.Path(cwd_called / hdf5_filename) + assert file_path.exists() + file_path.unlink() + + +def test_run_derivatives_with_wrong_supercell_matrix(): + """Test of run_derivatives. + + This test just checks the creation of hdf5 file and go through this command. + Supercell matrix is inconsistent. Therefore it should raise an error. + + """ + phe = phelel.load(cwd / "phelel_disp_C222.yaml", fft_mesh=[9, 9, 9]) + with pytest.raises(ValueError): + run_derivatives(phe, dir_name=cwd / "C111/supercell") + + +def test_run_derivatives_with_wrong_phonon_supercell_matrix(): + """Test of run_derivatives. + + This test just checks the creation of hdf5 file and go through this command. + Phonon supercell matrix is inconsistent. This results in not making the hdf5 + file. + + """ + phe = phelel.load(cwd / "phelel_disp_C111-222.yaml", fft_mesh=[9, 9, 9]) + hdf5_filename = "phelel_params_test_run_derivatives.hdf5" + run_derivatives(phe, hdf5_filename=hdf5_filename, dir_name=cwd / "C111/supercell") + + file_path = pathlib.Path(cwd_called / hdf5_filename) + assert not file_path.exists() diff --git a/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/nac/vasprun.xml b/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/nac/vasprun.xml new file mode 100644 index 0000000..3eb4d88 --- /dev/null +++ b/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/nac/vasprun.xml @@ -0,0 +1,2902 @@ + + + + vasp + 6.4.1 + 05Apr23 (build Oct 18 2023 12:23:55) complex parallel + LinuxIFC + 2023 11 21 + 11:05:32 + + + default + accurate + 0.00000001 + 500.00000000 + F + 0 + 0.01000000 + F + F + T + + + + + + 2.22150275 -1.28258521 -10.47934438 + -2.22150275 -1.28258521 -10.47934438 + 0.00000000 2.56517042 -10.47934438 + + 179.15067323 + + 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b/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py @@ -0,0 +1,151 @@ +"""Tests CLIs.""" + +from pathlib import Path + +import numpy as np +import tomli +from velph.cli.supercell.init import run_init + +cwd = Path(__file__).parent + + +def test_nac_Bi2Te3_ucell(request): + """Test of different NAC cell.""" + toml_str = """title = "VASP el-ph settings" + +[phelel] +supercell_dimension = [2, 2, 1] +amplitude = 0.03 +plusminus = true +fft_mesh = [80, 80, 80] + +[vasp.supercell.incar] +system = "default" +ismear = 0 +sigma = 0.01 +prec = "accurate" +ediff = 1e-06 +encut = 500 +lwap = true +lreal = false +lwave = false +lcharg = false +isym = 0 +[vasp.supercell.kpoints] +mesh = [1, 1, 1] + +[vasp.nac] +cell = "unitcell" +[vasp.nac.incar] +system = "default" +ismear = 0 +sigma = 0.01 +prec = "accurate" +ediff = 1e-08 +encut = 500 +lreal = false +lwave = false +lcharg = false +lepsilon = true +[vasp.nac.kpoints] +mesh = [2, 2, 1] + +[symmetry] +spacegroup_type = "R-3m" +tolerance = 1e-05 +primitive_matrix = [ + [0.500000000000000, -0.288675134594813, -0.000000000000000], + [0.288675134594813, 0.500000000000000, -0.081594494335131], + [2.358616121075893, 4.085242957254472, 0.333333333333334], +] + +[unitcell] +lattice = [ + [4.443005492108914, -0.000000000000000, -0.000000000000000], # a + [-2.221502746054457, 3.847755625320100, -0.000000000000000], # b + [-0.000000000000001, -0.000000000000001, 31.438033139150441], # c +] +[[unitcell.points]] # 1 +symbol = "Bi" +coordinates = [0.666666666666664, 0.333333333333336, 0.934850830403498] +[[unitcell.points]] # 2 +symbol = "Bi" +coordinates = [0.666666666666664, 0.333333333333336, 0.731815836263166] +[[unitcell.points]] # 3 +symbol = "Bi" +coordinates = [0.333333333333336, 0.666666666666664, 0.268184163736834] +[[unitcell.points]] # 4 +symbol = "Bi" +coordinates = [0.333333333333336, 0.666666666666664, 0.065149169596502] +[[unitcell.points]] # 5 +symbol = "Bi" +coordinates = [0.000000000000000, 0.000000000000000, 0.601517497070162] +[[unitcell.points]] # 6 +symbol = "Bi" +coordinates = [0.000000000000000, 0.000000000000000, 0.398482502929838] +[[unitcell.points]] # 7 +symbol = "Te" +coordinates = [0.000000000000000, 0.000000000000000, 0.786619249653128] +[[unitcell.points]] # 8 +symbol = "Te" +coordinates = [0.000000000000000, 0.000000000000000, 0.000000000000000] +[[unitcell.points]] # 9 +symbol = "Te" +coordinates = [0.333333333333336, 0.666666666666664, 0.880047417013543] +[[unitcell.points]] # 10 +symbol = "Te" +coordinates = [0.666666666666664, 0.333333333333336, 0.119952582986457] +[[unitcell.points]] # 11 +symbol = "Te" +coordinates = [0.666666666666664, 0.333333333333336, 0.333333333333336] +[[unitcell.points]] # 12 +symbol = "Te" +coordinates = [0.000000000000000, 0.000000000000000, 0.213380750346872] +[[unitcell.points]] # 13 +symbol = "Te" +coordinates = [0.333333333333336, 0.666666666666664, 0.453285916319793] +[[unitcell.points]] # 14 +symbol = "Te" +coordinates = [0.333333333333336, 0.666666666666664, 0.666666666666664] +[[unitcell.points]] # 15 +symbol = "Te" +coordinates = [0.666666666666664, 0.333333333333336, 0.546714083680207] +[primitive_cell] +lattice = [ + [2.221502746054456, 1.282585208440033, 10.479344379716814], # a + [-2.221502746054457, 1.282585208440033, 10.479344379716814], # b + [-0.000000000000000, -2.565170416880068, 10.479344379716814], # c +] +[[primitive_cell.points]] # 1 +symbol = "Bi" +coordinates = [0.601517497070162, 0.601517497070169, 0.601517497070162] +[[primitive_cell.points]] # 2 +symbol = "Bi" +coordinates = [0.398482502929831, 0.398482502929838, 0.398482502929831] +[[primitive_cell.points]] # 3 +symbol = "Te" +coordinates = [0.786619249653129, 0.786619249653129, 0.786619249653128] +[[primitive_cell.points]] # 4 +symbol = "Te" +coordinates = [0.000000000000000, 0.000000000000000, 0.000000000000000] +[[primitive_cell.points]] # 5 +symbol = "Te" +coordinates = [0.213380750346879, 0.213380750346872, 0.213380750346879] +""" + + toml_dict = tomli.loads(toml_str) + phe = run_init(toml_dict, current_directory=request.path.parent) + ref_born = [ + [11.5925019, 11.5925019, -1.15102317], + [11.5925019, 11.5925019, -1.15102317], + [-7.18142673, -7.18142673, 2.28221277], + [-8.82215025, -8.82215025, -2.26237921], + [-7.18142673, -7.18142673, 2.28221277], + ] + ref_dielectric = [61.0943836, 61.0943836, 48.1700721] + np.testing.assert_array_almost_equal( + phe.nac_params["born"], [np.diag(b) for b in ref_born] + ) + np.testing.assert_array_almost_equal( + phe.nac_params["dielectric"], np.diag(ref_dielectric) + ) diff --git a/test/velph/cli/supercell/init/nac_NaCl_pcell/nac/vasprun.xml b/test/velph/cli/supercell/init/nac_NaCl_pcell/nac/vasprun.xml new file mode 100644 index 0000000..f991ddf --- /dev/null +++ b/test/velph/cli/supercell/init/nac_NaCl_pcell/nac/vasprun.xml @@ -0,0 +1,1807 @@ + + + + vasp + 6.4.1 + 05Apr23 (build Oct 18 2023 12:23:55) complex parallel + LinuxIFC + 2023 11 21 + 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b/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py new file mode 100644 index 0000000..609b85e --- /dev/null +++ b/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py @@ -0,0 +1,112 @@ +"""Tests CLIs.""" + +from pathlib import Path + +import numpy as np +import tomli +from velph.cli.supercell.init import run_init + +cwd = Path(__file__).parent + + +def test_nac_NaCl_pcell(request): + """Test of different NAC cell.""" + toml_str = """title = "VASP el-ph settings" + +[phelel] +supercell_dimension = [2, 2, 2] +amplitude = 0.03 +plusminus = true +fft_mesh = [30, 30, 30] + +[vasp.supercell.incar] +system = "default" +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-06 +lwap = true +lreal = false +lwave = false +lcharg = false +[vasp.supercell.kpoints] +mesh = [1, 1, 1] + +[vasp.nac] +cell = "primitive" +[vasp.nac.incar] +system = "default" +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-08 +lreal = false +lwave = false +lcharg = false +lepsilon = true +[vasp.nac.kpoints] +mesh = [2, 2, 2] + +[symmetry] +spacegroup_type = "Fm-3m" +tolerance = 1e-05 +primitive_matrix = [ + [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ], + [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ], + [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ], +] + +[unitcell] +lattice = [ + [ 5.690301476175672, 0.000000000000000, 0.000000000000000 ], # a + [ 0.000000000000000, 5.690301476175672, 0.000000000000000 ], # b + [ 0.000000000000000, 0.000000000000000, 5.690301476175672 ], # c +] +[[unitcell.points]] # 1 +symbol = "Na" +coordinates = [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] +[[unitcell.points]] # 2 +symbol = "Na" +coordinates = [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] +[[unitcell.points]] # 3 +symbol = "Na" +coordinates = [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] +[[unitcell.points]] # 4 +symbol = "Na" +coordinates = [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] +[[unitcell.points]] # 5 +symbol = "Cl" +coordinates = [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] +[[unitcell.points]] # 6 +symbol = "Cl" +coordinates = [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] +[[unitcell.points]] # 7 +symbol = "Cl" +coordinates = [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] +[[unitcell.points]] # 8 +symbol = "Cl" +coordinates = [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] +[primitive_cell] +lattice = [ + [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ], # a + [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ], # b + [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ], # c +] +[[primitive_cell.points]] # 1 +symbol = "Na" +coordinates = [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] +[[primitive_cell.points]] # 2 +symbol = "Cl" +coordinates = [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] +""" + + toml_dict = tomli.loads(toml_str) + phe = run_init(toml_dict, current_directory=request.path.parent) + ref_born = 1.54116678 + ref_dielectric = 3.24483954 + np.testing.assert_array_almost_equal( + phe.nac_params["born"][0], np.eye(3) * ref_born + ) + np.testing.assert_array_almost_equal( + phe.nac_params["dielectric"], np.eye(3) * ref_dielectric + ) diff --git a/test/velph/cli/supercell/init/nac_NaCl_ucell/nac/vasprun.xml b/test/velph/cli/supercell/init/nac_NaCl_ucell/nac/vasprun.xml new file mode 100644 index 0000000..e1147b5 --- /dev/null +++ b/test/velph/cli/supercell/init/nac_NaCl_ucell/nac/vasprun.xml @@ -0,0 +1,1986 @@ + + + + vasp + 6.4.1 + 05Apr23 (build Oct 18 2023 12:23:55) complex parallel + LinuxIFC + 2023 11 21 + 14:37:20 + + + default + accurate + 0.00000001 + F + 0 + 0.10000000 + F + F + T + + + + + + 2.84515074 -2.84515074 0.00000000 + 2.84515074 0.00000000 2.84515074 + 0.00000000 -2.84515074 2.84515074 + + 46.06232310 + + 0.17573761 -0.17573761 -0.17573761 + 0.17573761 0.17573761 0.17573761 + 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b/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py new file mode 100644 index 0000000..77bc5a8 --- /dev/null +++ b/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py @@ -0,0 +1,112 @@ +"""Tests CLIs.""" + +from pathlib import Path + +import numpy as np +import tomli +from velph.cli.supercell.init import run_init + +cwd = Path(__file__).parent + + +def test_nac_NaCl_ucell(request): + """Test of different NAC cell.""" + toml_str = """title = "VASP el-ph settings" + +[phelel] +supercell_dimension = [2, 2, 2] +amplitude = 0.03 +plusminus = true +fft_mesh = [30, 30, 30] + +[vasp.supercell.incar] +system = "default" +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-06 +lwap = true +lreal = false +lwave = false +lcharg = false +[vasp.supercell.kpoints] +mesh = [1, 1, 1] + +[vasp.nac] +cell = "unitcell" +[vasp.nac.incar] +system = "default" +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-08 +lreal = false +lwave = false +lcharg = false +lepsilon = true +[vasp.nac.kpoints] +mesh = [1, 1, 1] + +[symmetry] +spacegroup_type = "Fm-3m" +tolerance = 1e-05 +primitive_matrix = [ + [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ], + [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ], + [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ], +] + +[unitcell] +lattice = [ + [ 5.690301476175672, 0.000000000000000, 0.000000000000000 ], # a + [ 0.000000000000000, 5.690301476175672, 0.000000000000000 ], # b + [ 0.000000000000000, 0.000000000000000, 5.690301476175672 ], # c +] +[[unitcell.points]] # 1 +symbol = "Na" +coordinates = [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] +[[unitcell.points]] # 2 +symbol = "Na" +coordinates = [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] +[[unitcell.points]] # 3 +symbol = "Na" +coordinates = [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] +[[unitcell.points]] # 4 +symbol = "Na" +coordinates = [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] +[[unitcell.points]] # 5 +symbol = "Cl" +coordinates = [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] +[[unitcell.points]] # 6 +symbol = "Cl" +coordinates = [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] +[[unitcell.points]] # 7 +symbol = "Cl" +coordinates = [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] +[[unitcell.points]] # 8 +symbol = "Cl" +coordinates = [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] +[primitive_cell] +lattice = [ + [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ], # a + [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ], # b + [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ], # c +] +[[primitive_cell.points]] # 1 +symbol = "Na" +coordinates = [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] +[[primitive_cell.points]] # 2 +symbol = "Cl" +coordinates = [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] +""" + + toml_dict = tomli.loads(toml_str) + phe = run_init(toml_dict, current_directory=request.path.parent) + ref_born = 1.74040591 + ref_dielectric = 3.74364141 + np.testing.assert_array_almost_equal( + phe.nac_params["born"][0], np.eye(3) * ref_born + ) + np.testing.assert_array_almost_equal( + phe.nac_params["dielectric"], np.eye(3) * ref_dielectric + ) diff --git a/test/velph/cli/supercell/init/test_supercell_init.py b/test/velph/cli/supercell/init/test_supercell_init.py new file mode 100644 index 0000000..a53308e --- /dev/null +++ b/test/velph/cli/supercell/init/test_supercell_init.py @@ -0,0 +1,97 @@ +"""Tests CLIs.""" + +import itertools +from pathlib import Path + +import numpy as np +import pytest +import tomli +from velph.cli.supercell.init import run_init + +cwd = Path(__file__).parent + + +@pytest.mark.parametrize( + "plusminus,diagonal", itertools.product([True, False], repeat=2) +) +def test_supercell_init_plusminus_diagonal(plusminus: bool, diagonal: bool): + """Test of plusminus and diagonal with Ti.""" + if plusminus: + pm_str = "true" + else: + pm_str = '"auto"' + if diagonal: + dg_str = "true" + else: + dg_str = "false" + toml_str = f"""title = "VASP el-ph settings" + +[phelel] +supercell_dimension = [4, 4, 2] +amplitude = 0.03 +diagonal = {dg_str} +plusminus = {pm_str} +fft_mesh = [18, 18, 28] +[vasp.supercell.incar] +lwap = true +isym = 0 +kpar = 2 +ncore = 24 +ismear = 0 +sigma = 0.2 +ediff = 1e-08 +encut = 329.532 +prec = "accurate" +lreal = false +lwave = false +lcharg = false +addgrid = true +lsorbit = true +[vasp.supercell.kpoints] +mesh = [6, 6, 7] + +[unitcell] +lattice = [ + [ 2.930720886111760, 0.000000000000000, 0.000000000000000 ], # a + [ -1.465360443055880, 2.538078738774425, 0.000000000000000 ], # b + [ 0.000000000000000, 0.000000000000000, 4.646120482318025 ], # c +] +[[unitcell.points]] # 1 +symbol = "Ti" +coordinates = [ 0.333333333333336, 0.666666666666664, 0.250000000000000 ] +magnetic_moment = [ 0.00000000, 0.00000000, 0.00000000 ] +[[unitcell.points]] # 2 +symbol = "Ti" +coordinates = [ 0.666666666666664, 0.333333333333336, 0.750000000000000 ] +magnetic_moment = [ 0.00000000, 0.00000000, 0.00000000 ] +""" + + print(toml_str) + toml_dict = tomli.loads(toml_str) + phe = run_init(toml_dict) + np.testing.assert_array_equal(phe.supercell_matrix, np.diag([4, 4, 2])) + print(phe.dataset["first_atoms"]) + if plusminus and diagonal: + disps = [ + [0.023510024693335307, 0.0, 0.018635416252897705], + [-0.023510024693335307, 0.0, -0.018635416252897705], + ] + assert len(phe.dataset["first_atoms"]) == 2 + if not plusminus and diagonal: + disps = [[0.023510024693335307, 0.0, 0.018635416252897705]] + assert len(phe.dataset["first_atoms"]) == 1 + if plusminus and not diagonal: + disps = [ + [0.03, 0.0, 0.0], + [-0.03, 0.0, 0.0], + [0.0, 0.0, 0.03], + [0.0, 0.0, -0.03], + ] + assert len(phe.dataset["first_atoms"]) == 4 + if not plusminus and not diagonal: + disps = [[0.03, 0.0, 0.0], [0.0, 0.0, 0.03]] + assert len(phe.dataset["first_atoms"]) == 2 + + for i, d in enumerate(phe.dataset["first_atoms"]): + assert d["number"] == 0 + np.testing.assert_allclose(d["displacement"], disps[i]) diff --git a/test/velph/cli/test_unitls_kspacing_to_mesh.py b/test/velph/cli/test_unitls_kspacing_to_mesh.py new file mode 100644 index 0000000..0960d93 --- /dev/null +++ b/test/velph/cli/test_unitls_kspacing_to_mesh.py @@ -0,0 +1,41 @@ +"""Test utils.""" + +import numpy as np +import pytest + +from velph.cli.utils import kspacing_to_mesh + + +@pytest.mark.parametrize("use_grg", [True, False]) +def test_kspacing_to_mesh_FCC_prim(si_prim_cell, use_grg): + """Test to convert kspacing to mesh by kspacing_to_mesh.""" + kpoints_dict = {"kspacing": 0.5} + kspacing_to_mesh(kpoints_dict, si_prim_cell, use_grg) + if use_grg: + np.testing.assert_array_equal( + kpoints_dict["mesh"], [[-2, 2, 2], [2, -2, 2], [2, 2, -2]] + ) + else: + np.testing.assert_array_equal(kpoints_dict["mesh"], [4, 4, 4]) + + +@pytest.mark.parametrize("use_grg", [True, False]) +def test_kspacing_to_mesh_BCT(tio2_prim_cell, use_grg): + """Test to convert kspacing to mesh by kspacing_to_mesh.""" + kpoints_dict = {"kspacing": 0.5} + if use_grg: + kspacing_to_mesh(kpoints_dict, tio2_prim_cell, use_grg) + np.testing.assert_array_equal( + kpoints_dict["mesh"], [[0, 3, 3], [3, 0, 3], [1, 1, 0]] + ) + else: + with pytest.raises(RuntimeError): + kspacing_to_mesh(kpoints_dict, tio2_prim_cell, use_grg) + + +@pytest.mark.parametrize("use_grg", [True, False]) +def test_kspacing_to_mesh_hexagonal(aln_cell, use_grg): + """Test to convert kspacing to mesh by kspacing_to_mesh.""" + kpoints_dict = {"kspacing": 0.5} + kspacing_to_mesh(kpoints_dict, aln_cell, use_grg) + np.testing.assert_array_equal(kpoints_dict["mesh"], [5, 5, 3]) diff --git a/test/velph/cli/test_utils.py b/test/velph/cli/test_utils.py new file mode 100644 index 0000000..288bf07 --- /dev/null +++ b/test/velph/cli/test_utils.py @@ -0,0 +1,85 @@ +"""Tests cli/utils.py.""" + +import copy +import io +import itertools +from collections.abc import Callable + +import numpy as np +from phonopy.interface.phonopy_yaml import read_cell_yaml +from phonopy.structure.atoms import PhonopyAtoms + +from velph.cli.utils import get_reduced_cell, get_scheduler_dict +from velph.templates import default_template_dict + + +def test_get_scheduler_dict(): + """Test get_scheduler_dict.""" + toml_dict = copy.deepcopy(default_template_dict) + scheduler_dict = get_scheduler_dict(toml_dict, "supercell") + assert scheduler_dict["vasp_binary"] == "vasp_std" + + phonon_dict = copy.deepcopy(toml_dict["vasp"]["supercell"]) + toml_dict["vasp"]["supercell"]["phonon"] = phonon_dict + scheduler_dict = get_scheduler_dict(toml_dict, "supercell.phonon") + assert scheduler_dict["vasp_binary"] == "vasp_std" + + toml_dict["vasp"]["supercell"]["scheduler"] = {"vasp_binary": "vasp_gam"} + scheduler_dict = get_scheduler_dict(toml_dict, "supercell") + assert scheduler_dict["vasp_binary"] == "vasp_gam" + + +def test_get_reduced_cell_bi2te3( + helper_methods: Callable, bi2te3_prim_cell: PhonopyAtoms +): + """Test of get_reduced_cell using Bi2Te3 primitive cell. + + Input cell is primitive rhombohedral. + + """ + ref_cell_str = """lattice: +- [ -2.221502746054457, 3.847755625320100, 0.000000000000000 ] # a +- [ -4.443005492108914, 0.000000000000000, 0.000000000000000 ] # b +- [ -2.221502746054457, 1.282585208440033, 10.479344379716814 ] # c +points: +- symbol: Bi # 1 + coordinates: [ 0.398482502929835, 0.398482502929836, 0.804552491210493 ] + mass: 208.980400 +- symbol: Bi # 2 + coordinates: [ 0.601517497070165, 0.601517497070165, 0.195447508789506 ] + mass: 208.980400 +- symbol: Te # 3 + coordinates: [ 0.213380750346874, 0.213380750346874, 0.359857748959378 ] + mass: 127.600000 +- symbol: Te # 4 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 127.600000 +- symbol: Te # 5 + coordinates: [ 0.786619249653126, 0.786619249653126, 0.640142251040622 ] + mass: 127.600000 +""" + ref_cell = read_cell_yaml(io.StringIO(ref_cell_str)) + reduced_cell = get_reduced_cell(bi2te3_prim_cell) + ref_lengths = np.linalg.norm(ref_cell.cell, axis=1) + reduced_lengths = np.linalg.norm(reduced_cell.cell, axis=1) + + # Check lenghts of basis vectors. + is_found = False + for ref_perm in itertools.permutations(ref_lengths): + for reduced_perm in itertools.permutations(reduced_lengths): + if np.allclose(ref_perm, reduced_perm): + is_found = True + break + assert is_found + + if np.allclose(ref_cell.cell, reduced_cell.cell): + helper_methods.compare_positions_with_order( + reduced_cell.scaled_positions, ref_cell.scaled_positions, ref_cell.cell + ) + else: + msg = ( + "Reduced cell algorithm may be sensitive to the numerical precision of " + "computers. Therefore this failure might happen due to it. Please " + "recondier this test." + ) + raise AssertionError(msg) diff --git a/test/velph/conftest.py b/test/velph/conftest.py new file mode 100644 index 0000000..a89aa03 --- /dev/null +++ b/test/velph/conftest.py @@ -0,0 +1,198 @@ +"""Pytest conftest.""" + +import pathlib +from collections.abc import Callable + +import numpy as np +import pytest +from phonopy.structure.atoms import PhonopyAtoms + +cwd = pathlib.Path(__file__).parent + + +@pytest.fixture(scope="session") +def nacl_cell() -> PhonopyAtoms: + """Return PhonopyAtoms class instance of conventional unit cell of NaCl.""" + symbols = ["Na"] * 4 + ["Cl"] * 4 + lattice = np.eye(3) * 5.69 + points = [ + [0.0, 0.0, 0.0], + [0.0, 0.5, 0.5], + [0.5, 0.0, 0.5], + [0.5, 0.5, 0.0], + [0.5, 0.0, 0.0], + [0.5, 0.5, 0.5], + [0.0, 0.0, 0.5], + [0.0, 0.5, 0.0], + ] + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) + + +@pytest.fixture(scope="session") +def si_prim_cell() -> PhonopyAtoms: + """Return PhonopyAtoms class instance of primitive cell of Si.""" + symbols = ["Si"] * 2 + lattice = [[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]] + points = [[0.75, 0.75, 0.75], [0.5, 0.5, 0.5]] + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) + + +@pytest.fixture(scope="session") +def aln_cell() -> PhonopyAtoms: + """Return AlN cell (P6_3mc).""" + a = 3.111 + c = 4.978 + lattice = [[a, 0, 0], [-a / 2, a * np.sqrt(3) / 2, 0], [0, 0, c]] + symbols = ["Al", "Al", "N", "N"] + positions = [ + [1.0 / 3, 2.0 / 3, 0.0009488200000000], + [2.0 / 3, 1.0 / 3, 0.5009488200000001], + [1.0 / 3, 2.0 / 3, 0.6190511800000000], + [2.0 / 3, 1.0 / 3, 0.1190511800000000], + ] + cell = PhonopyAtoms(cell=lattice, symbols=symbols, scaled_positions=positions) + return cell + + +@pytest.fixture(scope="session") +def agno2_cell() -> PhonopyAtoms: + """Return AgNO2 unit cell (Imm2).""" + lattice = [[3.29187833, 0, 0], [0, 6.41646788, 0], [0, 0, 4.99692701]] + positions = [ + [0.5, 0.5, 0.10954443], + [0, 0, 0.60954443], + [0.5, 0.66543538, 0.97306173], + [0.5, 0.33456462, 0.97306173], + [0, 0.16543538, 0.47306173], + [0, 0.83456462, 0.47306173], + [0.5, 0.5, 0.54433214], + [0, 0, 0.04433214], + ] + symbols = ["N"] * 2 + ["O"] * 4 + ["Ag"] * 2 + cell = PhonopyAtoms(cell=lattice, symbols=symbols, scaled_positions=positions) + return cell + + +@pytest.fixture(scope="session") +def tio2_prim_cell() -> PhonopyAtoms: + """TiO2 anataze primitive cell.""" + lattice = [ + [-1.888070425, 1.888070425, 4.79024315], + [1.888070425, -1.888070425, 4.79024315], + [1.888070425, 1.888070425, -4.79024315], + ] + positions = [ + [0.45738631, 0.95738631, 0.5], + [0.70738631, 0.70738631, 0], + [0.04261369, 0.54261369, 0.5], + [0.29261369, 0.29261369, 0], + [0.5, 0.5, 0], + [0.25, 0.75, 0.5], + ] + symbols = ["O"] * 4 + ["Ti"] * 2 + cell = PhonopyAtoms(cell=lattice, symbols=symbols, scaled_positions=positions) + return cell + + +@pytest.fixture(scope="session") +def bi2te3_prim_cell() -> PhonopyAtoms: + """Bi2Te3 primitive cell.""" + lattice = [ + [2.221502746054457, 1.282585208440033, 10.479344379716814], + [-2.221502746054457, 1.282585208440033, 10.479344379716814], + [-0.0, -2.565170416880067, 10.479344379716814], + ] + positions = [ + [0.601517497070164, 0.601517497070164, 0.601517497070165], + [0.398482502929835, 0.398482502929836, 0.398482502929835], + [0.786619249653126, 0.786619249653126, 0.786619249653126], + [0.0, 0.0, 0.0], + [0.213380750346874, 0.213380750346874, 0.213380750346874], + ] + symbols = ["Bi"] * 2 + ["Te"] * 3 + cell = PhonopyAtoms(cell=lattice, symbols=symbols, scaled_positions=positions) + return cell + + +@pytest.fixture(scope="session") +def helper_methods() -> Callable: + """Return methods to compare cells.""" + + class HelperMethods: + @classmethod + def compare_cells_with_order( + cls, cell: PhonopyAtoms, cell_ref: PhonopyAtoms, symprec=1e-5 + ) -> None: + """Compare two cells with the same orders of positions.""" + np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=symprec) + cls.compare_positions_with_order( + cell.scaled_positions, cell_ref.scaled_positions, cell.cell + ) + np.testing.assert_array_equal(cell.numbers, cell_ref.numbers) + np.testing.assert_allclose(cell.masses, cell_ref.masses, atol=symprec) + if cell.magnetic_moments is None: + assert cell_ref.magnetic_moments is None + else: + np.testing.assert_allclose( + cell.magnetic_moments, cell_ref.magnetic_moments, atol=symprec + ) + + @classmethod + def compare_positions_with_order( + cls, pos, pos_ref, lattice, symprec=1e-5 + ) -> None: + """Compare two lists of positions and orders. + + lattice : + Basis vectors in row vectors. + + """ + diff = pos - pos_ref + diff -= np.rint(diff) + dist = (np.dot(diff, lattice) ** 2).sum(axis=1) + assert (dist < symprec).all() + + @classmethod + def compare_cells( + cls, cell: PhonopyAtoms, cell_ref: PhonopyAtoms, symprec=1e-5 + ) -> None: + """Compare two cells where position orders can be different.""" + np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=symprec) + + indices = cls.compare_positions_in_arbitrary_order( + cell.scaled_positions, cell_ref.scaled_positions, cell.cell + ) + np.testing.assert_array_equal(cell.numbers, cell_ref.numbers[indices]) + np.testing.assert_allclose( + cell.masses, cell_ref.masses[indices], atol=symprec + ) + if cell.magnetic_moments is None: + assert cell_ref.magnetic_moments is None + else: + np.testing.assert_allclose( + cell.magnetic_moments, + cell_ref.magnetic_moments[indices], + atol=symprec, + ) + + @classmethod + def compare_positions_in_arbitrary_order( + cls, pos_in, pos_ref, lattice, symprec=1e-5 + ) -> list: + """Compare two sets of positions irrespective of orders. + + lattice : + Basis vectors in row vectors. + + """ + indices = [] + for pos in pos_in: + diff = pos_ref - pos + diff -= np.rint(diff) + dist = (np.dot(diff, lattice) ** 2).sum(axis=1) + matches = np.where(dist < symprec)[0] + assert len(matches) == 1 + indices.append(matches[0]) + return indices + + return HelperMethods diff --git a/test/velph/utils/__init__.py b/test/velph/utils/__init__.py new file mode 100644 index 0000000..ada8898 --- /dev/null +++ b/test/velph/utils/__init__.py @@ -0,0 +1 @@ +"""tests utils module.""" diff --git a/test/velph/utils/fftchk.dat.bz2 b/test/velph/utils/fftchk.dat.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..3d412755027d670a4402a1c207ac9aa6c0db6a75 GIT binary patch literal 1393 zcmYk5e^AqP7{{M6WhOt?=_%N*0X0!)E{%)3l*xb!kxQ5Hb;|9FNMUFjjAD)rgqf+7 z`3ogd(U!#_Ut&{hi#Bm15zb+T+Qc!&Hp7_AjonZPX|vDf#r6F0x%)n!=XpKP=lwk2 z^xUF1R-|oCd~b8Zw%si|2! z>#2!zvS8oId{~REzd6@7ifyQiP1qnS$$WAgi<(iF@xBmSZ-OOUQ|$2$_F1grbIkN) zH7)MI!Fsczdwx&hK2zhK?WI==Iu2|vatQdD^P}gTwF_c@`eC_%6+Zu3k%-TOTaJ9u z#=SLHMNwaUar@AUL$u^BTJk+hq`=&GFzO_KlO?u`-Mpb`!lu8WuLz9kPYE@)RM+oJ zm`w91sP&{NIuB@z*#i`JFC1o($J@Zn2Z3TD&Eo_<#m$Lh%A+*qGI-fYm54~19tDX@ z>5==}sQpf`2sP$356X}LO`wGsE=gk%pd0z>9Fk89$><)zLjXEH074CNScDhtsYPrn 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"job_name": "test_job", + "mpirun_command": "mpirun", + "vasp_binary": "vasp", + "prepend_text": "load test", + "append_text": "sleep 5", +} + + +@pytest.mark.parametrize( + "i,scheduler_dict", + [ + (0, {}), + (1, {"pe": "mpi* 24"}), + (2, {"walltime": "12:00:00"}), + (3, {"pe": "mpi* 24", "walltime": "12:00:00"}), + ], +) +def test_get_sge_scheduler_script(i, scheduler_dict): + """Test get_sge_scheduler_script.""" + scheduler_dict.update(toml_scheduler_dict) + script_ref = [ + """#!/bin/bash +#$ -cwd +#$ -S /bin/bash +#$ -m n +#$ -N test_job +#$ -V +#$ -o _scheduler-stdout.txt +#$ -e _scheduler-stderr.txt + +load test + +mpirun vasp + +sleep 5 +""", + """#!/bin/bash +#$ -cwd +#$ -S /bin/bash +#$ -m n +#$ -N test_job +#$ -V +#$ -o _scheduler-stdout.txt +#$ -e _scheduler-stderr.txt +#$ -pe mpi* 24 + +load test + +mpirun vasp + +sleep 5 +""", + """#!/bin/bash +#$ -cwd +#$ -S /bin/bash +#$ -m n +#$ -N test_job +#$ -V +#$ -o _scheduler-stdout.txt +#$ -e _scheduler-stderr.txt +#$ -l h_rt=12:00:00 + +load test + +mpirun vasp + +sleep 5 +""", + """#!/bin/bash +#$ -cwd +#$ -S /bin/bash +#$ -m n +#$ -N test_job +#$ -V +#$ -o _scheduler-stdout.txt +#$ -e _scheduler-stderr.txt +#$ -pe mpi* 24 +#$ -l h_rt=12:00:00 + +load test + +mpirun vasp + +sleep 5 +""", + ][i] + + assert get_sge_scheduler_script(scheduler_dict) == script_ref + + +def test_get_slurm_scheduler_script(): + """Test get_slurm_scheduler_script.""" + script_ref = """#!/bin/bash +#SBATCH --job-name=test_job +#SBATCH --partition=my_partition +#SBATCH --nodes=14 +#SBATCH --ntasks=20 +#SBATCH --time=96:00:00 # Time limit hrs:min:sec +#SBATCH --output=ci_%j.log # Standard output and error log + +load test + +mpirun vasp + +sleep 5 +""" + scheduler_dict = {"partition": "my_partition", "nodes": "14", "ntasks": "20"} + scheduler_dict.update(toml_scheduler_dict) + assert get_slurm_scheduler_script(scheduler_dict) == script_ref diff --git a/test/velph/utils/test_vasp.py b/test/velph/utils/test_vasp.py new file mode 100644 index 0000000..4f046fe --- /dev/null +++ b/test/velph/utils/test_vasp.py @@ -0,0 +1,382 @@ +"""Test utils.""" + +import io +import pathlib +import tempfile + +import numpy as np +import tomli +from phonopy.structure.atoms import PhonopyAtoms + +from velph.utils.vasp import CutoffToFFTMesh, VaspIncar, VaspKpoints, VaspPotcar + +cwd = pathlib.Path(__file__).parent + + +def test_write_kpoints_line_mode(nacl_cell: PhonopyAtoms): + """Test of KPOINTS writer in line mode.""" + toml_str = """line = 51 +path = [['GAMMA', 'X'], ['X', 'U'], ['U', 'K'], ['K', 'GAMMA']] +GAMMA = [0.000000, 0.000000, 0.000000] +K = [0.375000, 0.375000, 0.750000] +U = [0.625000, 0.250000, 0.625000] +X = [0.500000, 0.000000, 0.500000] +""" + ref_str = """k points along high symmetry lines by velph +51 +line mode +fractional +0.00000000 0.00000000 0.00000000 GAMMA +0.50000000 0.00000000 0.50000000 X + +0.50000000 0.00000000 0.50000000 X +0.62500000 0.25000000 0.62500000 U + +0.62500000 0.25000000 0.62500000 U +0.37500000 0.37500000 0.75000000 K + +0.37500000 0.37500000 0.75000000 K +0.00000000 0.00000000 0.00000000 GAMMA +""" + kpoints_str = _get_str_of_write_kpoints_line_mode(toml_str, nacl_cell) + assert kpoints_str == ref_str + + +def test_write_kpoints_line_mode_seekpath(nacl_cell: PhonopyAtoms): + """Test of KPOINTS writer in line mode with seekpath.""" + toml_str = """line = 51""" + ref_str = """k points along high symmetry lines by velph +51 +line mode +fractional +0.00000000 0.00000000 0.00000000 GAMMA +0.50000000 0.00000000 0.50000000 X + +0.50000000 0.00000000 0.50000000 X +0.62500000 0.25000000 0.62500000 U + +0.37500000 0.37500000 0.75000000 K +0.00000000 0.00000000 0.00000000 GAMMA + +0.00000000 0.00000000 0.00000000 GAMMA +0.50000000 0.50000000 0.50000000 L + +0.50000000 0.50000000 0.50000000 L +0.50000000 0.25000000 0.75000000 W + +0.50000000 0.25000000 0.75000000 W +0.50000000 0.00000000 0.50000000 X +""" + kpoints_str = _get_str_of_write_kpoints_line_mode(toml_str, nacl_cell) + assert kpoints_str == ref_str + + +def _get_str_of_write_kpoints_line_mode(toml_str, cell): + toml_dict = tomli.loads(toml_str) + with tempfile.TemporaryFile() as fp: + VaspKpoints.write_line_mode(fp, cell, toml_dict) + fp.seek(0) + kpoints_str = fp.read().decode("utf-8") + return kpoints_str + + +def test_write_kpoints_mesh_mode(): + """Test of KPOINTS writer in mesh mode.""" + toml_str = "mesh = [8, 8, 8]" + ref_str = """# Generated by velph +0 +Gamma + 8 8 8 + 0.000000000 0.000000000 0.000000000""" + kpoints_str = _get_str_of_write_kpoints_mesh_mode(toml_str) + assert kpoints_str == ref_str + + +def test_write_kpoints_mesh_mode_grg(): + """Generalized regular grid for FCC.""" + toml_str = """mesh = [ + [-11, 11, 11], + [11, -11, 11], + [11, 11, -11] +]""" + ref_str = """# Generated by velph +0 +Reciprocal + 0.000000000 0.045454545 0.045454545 + 0.045454545 0.000000000 0.045454545 + 0.045454545 0.045454545 0.000000000 + 0.000000000 0.000000000 0.000000000""" + kpoints_str = _get_str_of_write_kpoints_mesh_mode(toml_str) + assert kpoints_str == ref_str + + +def test_write_kpoints_mesh_mode_grg_tio2_prim(): + """Generalized regular grid for BCT. + + VASP returns 50 irreducible k-points. + + """ + toml_str = """mesh = [ + [0, 8, 8], + [8, 0, 8], + [3, 3, 0] +]""" + ref_str = """# Generated by velph +0 +Reciprocal + -0.062500000 0.062500000 0.062500000 + 0.062500000 -0.062500000 0.062500000 + 0.166666667 0.166666667 -0.166666667 + 0.000000000 0.000000000 0.000000000""" + kpoints_str = _get_str_of_write_kpoints_mesh_mode(toml_str) + assert kpoints_str == ref_str + + +def _get_str_of_write_kpoints_mesh_mode(toml_str): + toml_dict = tomli.loads(toml_str) + with tempfile.TemporaryFile() as fp: + VaspKpoints.write_mesh_mode(fp, toml_dict) + fp.seek(0) + kpoints_str = fp.read().decode("utf-8") + return kpoints_str + + +def test_write_incar(): + """Test of INCAR writer.""" + toml_str = """ismear = 0 +sigma = 0.01 +ediff = 1e-08 +encut = 500 +prec = "accurate" +lreal = false +lwave = false +lcharg = false +ibrion = -1 +nsw = 0""" + ref_str = """EDIFF = 1e-08 +ENCUT = 500 +IBRION = -1 +ISMEAR = 0 +LCHARG = .FALSE. +LREAL = .FALSE. +LWAVE = .FALSE. +NSW = 0 +PREC = accurate +SIGMA = 0.01""" + incar_str = _get_str_of_write_incar(toml_str) + assert incar_str == ref_str + + +def test_write_incar2(): + """Test of INCAR writer.""" + toml_str = """system = "default" +encut = 500 +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-06 +lwap = true +lreal = false +lwave = false +lcharg = false +lsorbit = false +addgrid = true +lnoncollinear = true +kpar = 2 +npar = 4 +isym = 0 +magmom = [ + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 +]""" + ref_str = """ADDGRID = .TRUE. +EDIFF = 1e-06 +ENCUT = 500 +ISMEAR = 0 +ISYM = 0 +KPAR = 2 +LCHARG = .FALSE. +LNONCOLLINEAR = .TRUE. +LREAL = .FALSE. +LSORBIT = .FALSE. +LWAP = .TRUE. +LWAVE = .FALSE. +MAGMOM = 24*0 +NPAR = 4 +PREC = accurate +SIGMA = 0.1 +SYSTEM = default""" + incar_str = _get_str_of_write_incar(toml_str) + assert incar_str == ref_str + + +def test_write_incar3(): + """Test of INCAR writer.""" + toml_str = """system = "default" +encut = 500 +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-06 +lwap = true +lreal = false +lwave = false +lcharg = false +lsorbit = false +addgrid = true +lnoncollinear = true +kpar = 2 +npar = 4 +isym = 0 +magmom = "24*0" +""" + ref_str = """ADDGRID = .TRUE. +EDIFF = 1e-06 +ENCUT = 500 +ISMEAR = 0 +ISYM = 0 +KPAR = 2 +LCHARG = .FALSE. +LNONCOLLINEAR = .TRUE. +LREAL = .FALSE. +LSORBIT = .FALSE. +LWAP = .TRUE. +LWAVE = .FALSE. +MAGMOM = 24*0 +NPAR = 4 +PREC = accurate +SIGMA = 0.1 +SYSTEM = default""" + incar_str = _get_str_of_write_incar(toml_str) + assert incar_str == ref_str + + +def test_write_incar4(): + """Test of INCAR writer.""" + toml_str = """system = "default" +encut = 500 +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-06 +lwap = true +lreal = false +lwave = false +lcharg = false +lsorbit = false +addgrid = true +lnoncollinear = true +kpar = 2 +npar = 4 +isym = 0 +magmom = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 +]""" + ref_str = """ADDGRID = .TRUE. +EDIFF = 1e-06 +ENCUT = 500 +ISMEAR = 0 +ISYM = 0 +KPAR = 2 +LCHARG = .FALSE. +LNONCOLLINEAR = .TRUE. +LREAL = .FALSE. +LSORBIT = .FALSE. +LWAP = .TRUE. +LWAVE = .FALSE. +MAGMOM = 12*0 12*1 +NPAR = 4 +PREC = accurate +SIGMA = 0.1 +SYSTEM = default""" + incar_str = _get_str_of_write_incar(toml_str) + assert incar_str == ref_str + + +def test_write_incar5(): + """Test of INCAR writer.""" + toml_str = """system = "default" +encut = 500 +ismear = 0 +sigma = 0.1 +prec = "accurate" +ediff = 1e-06 +lwap = true +lreal = false +lwave = false +lcharg = false +lsorbit = false +addgrid = true +lnoncollinear = true +kpar = 2 +npar = 4 +isym = 0 +magmom = "12*0 12*1" +""" + ref_str = """ADDGRID = .TRUE. +EDIFF = 1e-06 +ENCUT = 500 +ISMEAR = 0 +ISYM = 0 +KPAR = 2 +LCHARG = .FALSE. +LNONCOLLINEAR = .TRUE. +LREAL = .FALSE. +LSORBIT = .FALSE. +LWAP = .TRUE. +LWAVE = .FALSE. +MAGMOM = 12*0 12*1 +NPAR = 4 +PREC = accurate +SIGMA = 0.1 +SYSTEM = default""" + incar_str = _get_str_of_write_incar(toml_str) + assert incar_str == ref_str + + +def _get_str_of_write_incar(toml_str): + toml_dict = tomli.loads(toml_str) + with tempfile.TemporaryFile() as fp: + VaspIncar.write(fp, toml_dict) + fp.seek(0) + incar_str = fp.read().decode("utf-8") + return incar_str + + +def test_VaspIncar_expand(): + """Test to handle asterisk in INCAR value. + + "3*1 0 0 0 3*2" -> [1., 1., 1., 0., 0., 0., 2., 2., 2.] + + """ + vals = VaspIncar().expand("3*1 0 0 0 3*2") + np.testing.assert_allclose(vals, [1.0, 1.0, 1.0, 0.0, 0.0, 0.0, 2.0, 2.0, 2.0]) + + +def test_NGX_calculator(): + """Test of CutoffToFFTMesh._is_factorized_by_2357. + + The values in fftchk.dat were obtained from the Fortran code for reference. + First line of fftchk.dat is dummy for simple indexing. + + """ + ref_vasp = np.loadtxt(cwd / "fftchk.dat.bz2", dtype=int) + for n in range(1, ref_vasp.shape[0]): + n1 = n + while not CutoffToFFTMesh._is_factorized_by_2357(n1): + n1 += 1 + assert (n, n1) == tuple(ref_vasp[n]) + + +def test_VaspPotcar(): + """Test VaspPotcar. + + Currently only ENMAX is tested. + + """ + potcar_lines = [ + " TITEL = PAW_PBE X 23Apr2024", + " ENMAX = 12.345; ENMIN = 54.321 eV", + " ENMAX = 11.111; ENMIN = 22.222 eV", + ] + vp = VaspPotcar(io.StringIO("\n".join(potcar_lines))) + np.testing.assert_allclose([12.345, 11.111], vp.enmax) + assert vp.titel[0] == "PAW_PBE X 23Apr2024" diff --git a/test/velph/workflows/__init__.py b/test/velph/workflows/__init__.py new file mode 100644 index 0000000..706c00d --- /dev/null +++ b/test/velph/workflows/__init__.py @@ -0,0 +1 @@ +"""test workflows module.""" diff --git a/test/velph/workflows/test_symmetrize.py b/test/velph/workflows/test_symmetrize.py new file mode 100644 index 0000000..7a06b4a --- /dev/null +++ b/test/velph/workflows/test_symmetrize.py @@ -0,0 +1 @@ +"""Tests for symmetrize workflow.""" From f86ce4da743ec1d91c7916a359f1412f11d44aa1 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sat, 13 Jul 2024 18:24:35 +0900 Subject: [PATCH 2/5] Fix import path for velph --- pyproject.toml | 1 + src/phelel/velph/__init__.py | 5 +++ src/phelel/velph/cli/__init__.py | 24 +++++++++++++ .../velph/cli/el_bands/__init__.py | 6 ++-- .../velph/cli/el_bands/generate.py | 2 +- src/{ => phelel}/velph/cli/el_bands/plot.py | 2 +- .../velph/cli/generate/__init__.py | 2 +- src/{ => phelel}/velph/cli/hints/__init__.py | 2 +- src/{ => phelel}/velph/cli/init/__init__.py | 8 ++--- src/{ => phelel}/velph/cli/init/init.py | 6 ++-- src/{ => phelel}/velph/cli/nac/__init__.py | 4 +-- src/{ => phelel}/velph/cli/nac/generate.py | 2 +- .../velph/cli/ph_bands/__init__.py | 6 ++-- .../velph/cli/ph_bands/generate.py | 2 +- src/{ => phelel}/velph/cli/ph_bands/plot.py | 2 +- src/{ => phelel}/velph/cli/relax/__init__.py | 4 +-- src/{ => phelel}/velph/cli/relax/generate.py | 2 +- .../velph/cli/selfenergy/__init__.py | 6 ++-- .../velph/cli/selfenergy/generate.py | 2 +- .../velph/cli/supercell/__init__.py | 14 ++++---- .../velph/cli/supercell/differentiate.py | 4 +-- .../velph/cli/supercell/generate.py | 6 ++-- src/{ => phelel}/velph/cli/supercell/init.py | 5 +-- .../velph/cli/supercell/phonopy.py | 6 ++-- .../velph/cli/transport/__init__.py | 6 ++-- .../velph/cli/transport/generate.py | 2 +- src/{ => phelel}/velph/cli/utils.py | 4 +-- src/{ => phelel}/velph/templates/__init__.py | 0 src/{ => phelel}/velph/utils/__init__.py | 0 src/{ => phelel}/velph/utils/scheduler.py | 0 src/{ => phelel}/velph/utils/vasp.py | 0 src/velph/__init__.py | 5 --- src/velph/cli/__init__.py | 24 ------------- src/velph/cli/vasp/__init__.py | 17 --------- src/velph/cli/vasp/band/__init__.py | 35 ------------------- src/velph/cli/vasp/dos/__init__.py | 34 ------------------ src/velph/cli/vasp/nonscf/__init__.py | 31 ---------------- test/velph/cli/init/test_cmd_init.py | 16 ++++----- .../differentiate/test_differentiate.py | 2 +- .../nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py | 2 +- .../nac_NaCl_pcell/test_nac_NaCl_pcell.py | 2 +- .../nac_NaCl_ucell/test_nac_NaCl_ucell.py | 2 +- .../cli/supercell/init/test_supercell_init.py | 2 +- .../velph/cli/test_unitls_kspacing_to_mesh.py | 3 +- test/velph/cli/test_utils.py | 5 ++- test/velph/utils/test_scheduler.py | 6 ++-- test/velph/utils/test_vasp.py | 3 +- 47 files changed, 104 insertions(+), 220 deletions(-) create mode 100644 src/phelel/velph/__init__.py create mode 100644 src/phelel/velph/cli/__init__.py rename src/{ => phelel}/velph/cli/el_bands/__init__.py (90%) rename src/{ => phelel}/velph/cli/el_bands/generate.py (98%) rename src/{ => phelel}/velph/cli/el_bands/plot.py (98%) rename src/{ => phelel}/velph/cli/generate/__init__.py (97%) rename src/{ => phelel}/velph/cli/hints/__init__.py (99%) rename src/{ => phelel}/velph/cli/init/__init__.py (98%) rename src/{ => phelel}/velph/cli/init/init.py (99%) rename src/{ => phelel}/velph/cli/nac/__init__.py (85%) rename src/{ => phelel}/velph/cli/nac/generate.py (97%) rename src/{ => phelel}/velph/cli/ph_bands/__init__.py (89%) rename src/{ => phelel}/velph/cli/ph_bands/generate.py (98%) rename src/{ => phelel}/velph/cli/ph_bands/plot.py (98%) rename src/{ => phelel}/velph/cli/relax/__init__.py (91%) rename src/{ => phelel}/velph/cli/relax/generate.py (98%) rename src/{ => phelel}/velph/cli/selfenergy/__init__.py (91%) rename src/{ => phelel}/velph/cli/selfenergy/generate.py (99%) rename src/{ => phelel}/velph/cli/supercell/__init__.py (92%) rename src/{ => phelel}/velph/cli/supercell/differentiate.py (97%) rename src/{ => phelel}/velph/cli/supercell/generate.py (99%) rename src/{ => phelel}/velph/cli/supercell/init.py (99%) rename src/{ => phelel}/velph/cli/supercell/phonopy.py (97%) rename src/{ => phelel}/velph/cli/transport/__init__.py (89%) rename src/{ => phelel}/velph/cli/transport/generate.py (81%) rename src/{ => phelel}/velph/cli/utils.py (99%) rename src/{ => phelel}/velph/templates/__init__.py (100%) rename src/{ => phelel}/velph/utils/__init__.py (100%) rename src/{ => phelel}/velph/utils/scheduler.py (100%) rename src/{ => phelel}/velph/utils/vasp.py (100%) delete mode 100644 src/velph/__init__.py delete mode 100644 src/velph/cli/__init__.py delete mode 100644 src/velph/cli/vasp/__init__.py delete mode 100644 src/velph/cli/vasp/band/__init__.py delete mode 100644 src/velph/cli/vasp/dos/__init__.py delete mode 100644 src/velph/cli/vasp/nonscf/__init__.py diff --git a/pyproject.toml b/pyproject.toml index 7f31b0d..6adda8c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -18,6 +18,7 @@ license = {file = "LICENSE"} [project.scripts] phelel = "phelel.scripts.phelel:run" +velph = "phelel.velph.cli:cmd_root" [tool.setuptools.dynamic] version = { attr = "phelel.version.__version__" } diff --git a/src/phelel/velph/__init__.py b/src/phelel/velph/__init__.py new file mode 100644 index 0000000..b1897f9 --- /dev/null +++ b/src/phelel/velph/__init__.py @@ -0,0 +1,5 @@ +"""velph module.""" + +from phelel.velph import cli # noqa F401 +from phelel.velph import templates # noqa F401 +from phelel.velph import utils # noqa F401 diff --git a/src/phelel/velph/cli/__init__.py b/src/phelel/velph/cli/__init__.py new file mode 100644 index 0000000..e258ebc --- /dev/null +++ b/src/phelel/velph/cli/__init__.py @@ -0,0 +1,24 @@ +"""velph command line tool module.""" + +import click + + +@click.group() +@click.help_option("-h", "--help") +def cmd_root(): + """Command-line utility to help VASP el-ph calculation.""" + pass + + +from phelel.velph.cli.el_bands import cmd_el_bands # noqa F401 +from phelel.velph.cli.generate import cmd_generate # noqa F401 +from phelel.velph.cli.hints import cmd_hints # noqa F401 +from phelel.velph.cli.init import cmd_init # noqa F401 +from phelel.velph.cli.nac import cmd_nac # noqa F401 +from phelel.velph.cli.ph_bands import cmd_ph_bands # noqa F401 +from phelel.velph.cli.relax import cmd_relax # noqa F401 + +# The followings are written here to avoid ciclic import but needed. +from phelel.velph.cli.selfenergy import cmd_selfenergy # noqa F401 +from phelel.velph.cli.supercell import cmd_supercell # noqa F401 +from phelel.velph.cli.transport import cmd_transport # noqa F401 diff --git a/src/velph/cli/el_bands/__init__.py b/src/phelel/velph/cli/el_bands/__init__.py similarity index 90% rename from src/velph/cli/el_bands/__init__.py rename to src/phelel/velph/cli/el_bands/__init__.py index 0de1933..37dc818 100644 --- a/src/velph/cli/el_bands/__init__.py +++ b/src/phelel/velph/cli/el_bands/__init__.py @@ -6,9 +6,9 @@ import click -from velph.cli import cmd_root -from velph.cli.el_bands.generate import write_input_files -from velph.cli.el_bands.plot import plot_el_bandstructures +from phelel.velph.cli import cmd_root +from phelel.velph.cli.el_bands.generate import write_input_files +from phelel.velph.cli.el_bands.plot import plot_el_bandstructures @cmd_root.group("el_bands") diff --git a/src/velph/cli/el_bands/generate.py b/src/phelel/velph/cli/el_bands/generate.py similarity index 98% rename from src/velph/cli/el_bands/generate.py rename to src/phelel/velph/cli/el_bands/generate.py index a44ba7e..8e6acfa 100644 --- a/src/velph/cli/el_bands/generate.py +++ b/src/phelel/velph/cli/el_bands/generate.py @@ -9,7 +9,7 @@ from phonopy.interface.calculator import write_crystal_structure from phonopy.structure.atoms import parse_cell_dict -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( assert_kpoints_mesh_symmetry, get_scheduler_dict, write_incar, diff --git a/src/velph/cli/el_bands/plot.py b/src/phelel/velph/cli/el_bands/plot.py similarity index 98% rename from src/velph/cli/el_bands/plot.py rename to src/phelel/velph/cli/el_bands/plot.py index 54de1bb..c8284f1 100644 --- a/src/velph/cli/el_bands/plot.py +++ b/src/phelel/velph/cli/el_bands/plot.py @@ -9,7 +9,7 @@ import h5py import matplotlib.pyplot as plt -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( get_distances_along_BZ_path, get_reclat_from_vaspout, get_special_points, diff --git a/src/velph/cli/generate/__init__.py b/src/phelel/velph/cli/generate/__init__.py similarity index 97% rename from src/velph/cli/generate/__init__.py rename to src/phelel/velph/cli/generate/__init__.py index 43e19b2..c34aa14 100644 --- a/src/velph/cli/generate/__init__.py +++ b/src/phelel/velph/cli/generate/__init__.py @@ -7,7 +7,7 @@ from phonopy.interface.calculator import write_crystal_structure from phonopy.structure.atoms import parse_cell_dict -from velph.cli import cmd_root +from phelel.velph.cli import cmd_root # diff --git a/src/velph/cli/hints/__init__.py b/src/phelel/velph/cli/hints/__init__.py similarity index 99% rename from src/velph/cli/hints/__init__.py rename to src/phelel/velph/cli/hints/__init__.py index 07fd4ed..d47262d 100644 --- a/src/velph/cli/hints/__init__.py +++ b/src/phelel/velph/cli/hints/__init__.py @@ -2,7 +2,7 @@ import click -from velph.cli import cmd_root +from phelel.velph.cli import cmd_root # diff --git a/src/velph/cli/init/__init__.py b/src/phelel/velph/cli/init/__init__.py similarity index 98% rename from src/velph/cli/init/__init__.py rename to src/phelel/velph/cli/init/__init__.py index 65d13dc..ffc0ebd 100644 --- a/src/velph/cli/init/__init__.py +++ b/src/phelel/velph/cli/init/__init__.py @@ -6,15 +6,15 @@ import click -from velph.cli import cmd_root -from velph.cli.init.init import run_init -from velph.cli.utils import ( +from phelel.velph.cli import cmd_root +from phelel.velph.cli.init.init import run_init +from phelel.velph.cli.utils import ( DefaultCellChoices, PrimitiveCellChoice, VelphFilePaths, VelphInitParams, ) -from velph.utils.vasp import VaspPotcar +from phelel.velph.utils.vasp import VaspPotcar # diff --git a/src/velph/cli/init/init.py b/src/phelel/velph/cli/init/init.py similarity index 99% rename from src/velph/cli/init/init.py rename to src/phelel/velph/cli/init/init.py index 24ceaf9..e975b97 100644 --- a/src/velph/cli/init/init.py +++ b/src/phelel/velph/cli/init/init.py @@ -23,7 +23,7 @@ shape_supercell_matrix, ) -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( CellChoice, DefaultCellChoices, PrimitiveCellChoice, @@ -34,8 +34,8 @@ get_reduced_cell, get_symmetry_dataset, ) -from velph.templates import default_template_dict -from velph.utils.vasp import CutoffToFFTMesh, VaspIncar +from phelel.velph.templates import default_template_dict +from phelel.velph.utils.vasp import CutoffToFFTMesh, VaspIncar def run_init(cmd_init_options: dict, vfp: VelphFilePaths) -> Optional[list[str]]: diff --git a/src/velph/cli/nac/__init__.py b/src/phelel/velph/cli/nac/__init__.py similarity index 85% rename from src/velph/cli/nac/__init__.py rename to src/phelel/velph/cli/nac/__init__.py index 47febbd..6d1889f 100644 --- a/src/velph/cli/nac/__init__.py +++ b/src/phelel/velph/cli/nac/__init__.py @@ -4,8 +4,8 @@ import click -from velph.cli import cmd_root -from velph.cli.nac.generate import write_input_files +from phelel.velph.cli import cmd_root +from phelel.velph.cli.nac.generate import write_input_files @cmd_root.group("nac") diff --git a/src/velph/cli/nac/generate.py b/src/phelel/velph/cli/nac/generate.py similarity index 97% rename from src/velph/cli/nac/generate.py rename to src/phelel/velph/cli/nac/generate.py index c2812d9..27eac55 100644 --- a/src/velph/cli/nac/generate.py +++ b/src/phelel/velph/cli/nac/generate.py @@ -7,7 +7,7 @@ import tomli from phonopy.interface.calculator import write_crystal_structure -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( assert_kpoints_mesh_symmetry, choose_cell_in_dict, get_scheduler_dict, diff --git a/src/velph/cli/ph_bands/__init__.py b/src/phelel/velph/cli/ph_bands/__init__.py similarity index 89% rename from src/velph/cli/ph_bands/__init__.py rename to src/phelel/velph/cli/ph_bands/__init__.py index b1fc50f..12e2992 100644 --- a/src/velph/cli/ph_bands/__init__.py +++ b/src/phelel/velph/cli/ph_bands/__init__.py @@ -4,11 +4,11 @@ import click -from velph.cli import cmd_root -from velph.cli.ph_bands.generate import ( +from phelel.velph.cli import cmd_root +from phelel.velph.cli.ph_bands.generate import ( write_input_files as write_input_files_ph_bandstructures, ) -from velph.cli.ph_bands.plot import plot_ph_bandstructures +from phelel.velph.cli.ph_bands.plot import plot_ph_bandstructures @cmd_root.group("ph_bands") diff --git a/src/velph/cli/ph_bands/generate.py b/src/phelel/velph/cli/ph_bands/generate.py similarity index 98% rename from src/velph/cli/ph_bands/generate.py rename to src/phelel/velph/cli/ph_bands/generate.py index 0a53e91..527e4e7 100644 --- a/src/velph/cli/ph_bands/generate.py +++ b/src/phelel/velph/cli/ph_bands/generate.py @@ -8,7 +8,7 @@ from phonopy.interface.calculator import write_crystal_structure from phonopy.structure.atoms import parse_cell_dict -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( get_scheduler_dict, write_incar, write_kpoints_line_mode, diff --git a/src/velph/cli/ph_bands/plot.py b/src/phelel/velph/cli/ph_bands/plot.py similarity index 98% rename from src/velph/cli/ph_bands/plot.py rename to src/phelel/velph/cli/ph_bands/plot.py index e48dcaf..76d0068 100644 --- a/src/velph/cli/ph_bands/plot.py +++ b/src/phelel/velph/cli/ph_bands/plot.py @@ -7,7 +7,7 @@ import matplotlib.pyplot as plt import numpy as np -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( get_distances_along_BZ_path, get_reclat_from_vaspout, get_special_points, diff --git a/src/velph/cli/relax/__init__.py b/src/phelel/velph/cli/relax/__init__.py similarity index 91% rename from src/velph/cli/relax/__init__.py rename to src/phelel/velph/cli/relax/__init__.py index 9a18e6b..603b8d2 100644 --- a/src/velph/cli/relax/__init__.py +++ b/src/phelel/velph/cli/relax/__init__.py @@ -4,8 +4,8 @@ import click -from velph.cli import cmd_root -from velph.cli.relax.generate import write_input_files +from phelel.velph.cli import cmd_root +from phelel.velph.cli.relax.generate import write_input_files @cmd_root.group("relax") diff --git a/src/velph/cli/relax/generate.py b/src/phelel/velph/cli/relax/generate.py similarity index 98% rename from src/velph/cli/relax/generate.py rename to src/phelel/velph/cli/relax/generate.py index 5947721..a42cfaa 100644 --- a/src/velph/cli/relax/generate.py +++ b/src/phelel/velph/cli/relax/generate.py @@ -8,7 +8,7 @@ import tomli from phonopy.interface.calculator import write_crystal_structure -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( assert_kpoints_mesh_symmetry, choose_cell_in_dict, get_scheduler_dict, diff --git a/src/velph/cli/selfenergy/__init__.py b/src/phelel/velph/cli/selfenergy/__init__.py similarity index 91% rename from src/velph/cli/selfenergy/__init__.py rename to src/phelel/velph/cli/selfenergy/__init__.py index bb333e1..5aed1fb 100644 --- a/src/velph/cli/selfenergy/__init__.py +++ b/src/phelel/velph/cli/selfenergy/__init__.py @@ -4,9 +4,9 @@ import click -from velph.cli import cmd_root -from velph.cli.selfenergy.generate import write_input_files -from velph.cli.utils import check_fft +from phelel.velph.cli import cmd_root +from phelel.velph.cli.selfenergy.generate import write_input_files +from phelel.velph.cli.utils import check_fft @cmd_root.group("elph") diff --git a/src/velph/cli/selfenergy/generate.py b/src/phelel/velph/cli/selfenergy/generate.py similarity index 99% rename from src/velph/cli/selfenergy/generate.py rename to src/phelel/velph/cli/selfenergy/generate.py index 5c95e6a..52201b3 100644 --- a/src/velph/cli/selfenergy/generate.py +++ b/src/phelel/velph/cli/selfenergy/generate.py @@ -11,7 +11,7 @@ from phonopy.interface.calculator import write_crystal_structure from phonopy.structure.atoms import parse_cell_dict -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( assert_kpoints_mesh_symmetry, get_scheduler_dict, write_incar, diff --git a/src/velph/cli/supercell/__init__.py b/src/phelel/velph/cli/supercell/__init__.py similarity index 92% rename from src/velph/cli/supercell/__init__.py rename to src/phelel/velph/cli/supercell/__init__.py index 0369e8c..ff5e5ea 100644 --- a/src/velph/cli/supercell/__init__.py +++ b/src/phelel/velph/cli/supercell/__init__.py @@ -3,15 +3,15 @@ import pathlib import click -import phelel import tomli -from phelel.cui.phelel_script import finalize_phelel -from velph.cli import cmd_root -from velph.cli.supercell.differentiate import run_derivatives -from velph.cli.supercell.generate import write_supercell_input_files -from velph.cli.supercell.init import run_init -from velph.cli.supercell.phonopy import create_phonopy_yaml +import phelel +from phelel.cui.phelel_script import finalize_phelel +from phelel.velph.cli import cmd_root +from phelel.velph.cli.supercell.differentiate import run_derivatives +from phelel.velph.cli.supercell.generate import write_supercell_input_files +from phelel.velph.cli.supercell.init import run_init +from phelel.velph.cli.supercell.phonopy import create_phonopy_yaml @cmd_root.group("supercell") diff --git a/src/velph/cli/supercell/differentiate.py b/src/phelel/velph/cli/supercell/differentiate.py similarity index 97% rename from src/velph/cli/supercell/differentiate.py rename to src/phelel/velph/cli/supercell/differentiate.py index 3e34100..8562eae 100644 --- a/src/velph/cli/supercell/differentiate.py +++ b/src/phelel/velph/cli/supercell/differentiate.py @@ -5,10 +5,10 @@ from typing import Optional, Union import click + from phelel import Phelel from phelel.interface.vasp.derivatives import create_derivatives - -from velph.cli.utils import get_num_digits +from phelel.velph.cli.utils import get_num_digits def run_derivatives( diff --git a/src/velph/cli/supercell/generate.py b/src/phelel/velph/cli/supercell/generate.py similarity index 99% rename from src/velph/cli/supercell/generate.py rename to src/phelel/velph/cli/supercell/generate.py index 9f9c291..d02a79d 100644 --- a/src/velph/cli/supercell/generate.py +++ b/src/phelel/velph/cli/supercell/generate.py @@ -6,12 +6,12 @@ import shutil import click -import phelel import tomli -from phelel import Phelel from phonopy.interface.calculator import write_crystal_structure -from velph.cli.utils import ( +import phelel +from phelel import Phelel +from phelel.velph.cli.utils import ( get_num_digits, get_scheduler_dict, kspacing_to_mesh, diff --git a/src/velph/cli/supercell/init.py b/src/phelel/velph/cli/supercell/init.py similarity index 99% rename from src/velph/cli/supercell/init.py rename to src/phelel/velph/cli/supercell/init.py index c1c945c..2e749e4 100644 --- a/src/velph/cli/supercell/init.py +++ b/src/phelel/velph/cli/supercell/init.py @@ -6,13 +6,14 @@ import click import numpy as np -from phelel import Phelel -from phelel.cui.create_supercells import generate_phelel_supercells from phonopy.interface.vasp import VasprunxmlExpat from phonopy.structure.atoms import PhonopyAtoms, parse_cell_dict from phonopy.structure.symmetry import symmetrize_borns_and_epsilon from phonopy.units import Bohr, Hartree +from phelel import Phelel +from phelel.cui.create_supercells import generate_phelel_supercells + def run_init( toml_dict: dict, diff --git a/src/velph/cli/supercell/phonopy.py b/src/phelel/velph/cli/supercell/phonopy.py similarity index 97% rename from src/velph/cli/supercell/phonopy.py rename to src/phelel/velph/cli/supercell/phonopy.py index 60ec22e..eb85f26 100644 --- a/src/velph/cli/supercell/phonopy.py +++ b/src/phelel/velph/cli/supercell/phonopy.py @@ -3,11 +3,11 @@ import pathlib import click -import phelel import tomli -from phelel.interface.vasp.derivatives import read_forces_from_vasprunxmls -from velph.cli.utils import get_num_digits +import phelel +from phelel.interface.vasp.derivatives import read_forces_from_vasprunxmls +from phelel.velph.cli.utils import get_num_digits def create_phonopy_yaml( diff --git a/src/velph/cli/transport/__init__.py b/src/phelel/velph/cli/transport/__init__.py similarity index 89% rename from src/velph/cli/transport/__init__.py rename to src/phelel/velph/cli/transport/__init__.py index 6ee0a22..63a2ad4 100644 --- a/src/velph/cli/transport/__init__.py +++ b/src/phelel/velph/cli/transport/__init__.py @@ -4,9 +4,9 @@ import click -from velph.cli import cmd_root -from velph.cli.transport.generate import write_input_files -from velph.cli.utils import check_fft +from phelel.velph.cli import cmd_root +from phelel.velph.cli.transport.generate import write_input_files +from phelel.velph.cli.utils import check_fft @cmd_root.group("transport") diff --git a/src/velph/cli/transport/generate.py b/src/phelel/velph/cli/transport/generate.py similarity index 81% rename from src/velph/cli/transport/generate.py rename to src/phelel/velph/cli/transport/generate.py index 1aa2044..2ae4c42 100644 --- a/src/velph/cli/transport/generate.py +++ b/src/phelel/velph/cli/transport/generate.py @@ -2,7 +2,7 @@ import pathlib -from velph.cli.selfenergy.generate import write_selfenergy_input_files +from phelel.velph.cli.selfenergy.generate import write_selfenergy_input_files def write_input_files( diff --git a/src/velph/cli/utils.py b/src/phelel/velph/cli/utils.py similarity index 99% rename from src/velph/cli/utils.py rename to src/phelel/velph/cli/utils.py index c41f95c..3d929a8 100644 --- a/src/velph/cli/utils.py +++ b/src/phelel/velph/cli/utils.py @@ -23,12 +23,12 @@ get_reduced_bases, ) -from velph.utils.scheduler import ( +from phelel.velph.utils.scheduler import ( get_custom_schedular_script, get_sge_scheduler_script, get_slurm_scheduler_script, ) -from velph.utils.vasp import VaspIncar, VaspKpoints +from phelel.velph.utils.vasp import VaspIncar, VaspKpoints class CellChoice(Enum): diff --git a/src/velph/templates/__init__.py b/src/phelel/velph/templates/__init__.py similarity index 100% rename from src/velph/templates/__init__.py rename to src/phelel/velph/templates/__init__.py diff --git a/src/velph/utils/__init__.py b/src/phelel/velph/utils/__init__.py similarity index 100% rename from src/velph/utils/__init__.py rename to src/phelel/velph/utils/__init__.py diff --git a/src/velph/utils/scheduler.py b/src/phelel/velph/utils/scheduler.py similarity index 100% rename from src/velph/utils/scheduler.py rename to src/phelel/velph/utils/scheduler.py diff --git a/src/velph/utils/vasp.py b/src/phelel/velph/utils/vasp.py similarity index 100% rename from src/velph/utils/vasp.py rename to src/phelel/velph/utils/vasp.py diff --git a/src/velph/__init__.py b/src/velph/__init__.py deleted file mode 100644 index e806f7d..0000000 --- a/src/velph/__init__.py +++ /dev/null @@ -1,5 +0,0 @@ -"""velph module.""" - -from velph import cli # noqa F401 -from velph import templates # noqa F401 -from velph import utils # noqa F401 diff --git a/src/velph/cli/__init__.py b/src/velph/cli/__init__.py deleted file mode 100644 index 9fb128e..0000000 --- a/src/velph/cli/__init__.py +++ /dev/null @@ -1,24 +0,0 @@ -"""velph command line tool module.""" - -import click - - -@click.group() -@click.help_option("-h", "--help") -def cmd_root(): - """Command-line utility to help VASP el-ph calculation.""" - pass - - -from velph.cli.el_bands import cmd_el_bands # noqa F401 -from velph.cli.generate import cmd_generate # noqa F401 -from velph.cli.hints import cmd_hints # noqa F401 -from velph.cli.init import cmd_init # noqa F401 -from velph.cli.nac import cmd_nac # noqa F401 -from velph.cli.ph_bands import cmd_ph_bands # noqa F401 -from velph.cli.relax import cmd_relax # noqa F401 - -# The followings are written here to avoid ciclic import but needed. -from velph.cli.selfenergy import cmd_selfenergy # noqa F401 -from velph.cli.supercell import cmd_supercell # noqa F401 -from velph.cli.transport import cmd_transport # noqa F401 diff --git a/src/velph/cli/vasp/__init__.py b/src/velph/cli/vasp/__init__.py deleted file mode 100644 index 4e49834..0000000 --- a/src/velph/cli/vasp/__init__.py +++ /dev/null @@ -1,17 +0,0 @@ -"""velph command line tool / velph-files-relaxa.""" - -import click - -from velph.cli import cmd_root - - -@cmd_root.group("vasp") -@click.help_option("-h", "--help") -def cmd_vasp(): - """Choose vasp options.""" - pass - - -from velph.cli.vasp.band import cmd_band # noqa F401 -from velph.cli.vasp.dos import cmd_dos # noqa F401 -from velph.cli.vasp.nonscf import cmd_nonscf # noqa F401 diff --git a/src/velph/cli/vasp/band/__init__.py b/src/velph/cli/vasp/band/__init__.py deleted file mode 100644 index f8e321a..0000000 --- a/src/velph/cli/vasp/band/__init__.py +++ /dev/null @@ -1,35 +0,0 @@ -"""velph command line tool / velph-vasp-band.""" - -import click - -from velph.cli.vasp import cmd_vasp - - -@cmd_vasp.group("band") -@click.help_option("-h", "--help") -def cmd_band(): - """Choose band options.""" - pass - - -@cmd_band.command() -@click.option("--icharg", nargs=1, type=int, default=None) -@click.option("--ediffg", nargs=1, type=float, default=None) -@click.option("--nelm", nargs=1, type=int, default=None) -@click.option("--ialgo", nargs=1, type=int, default=None) -@click.help_option("-h", "--help") -def generate(icharg, ediffg, nelm, ialgo): - """Generate band input files.""" - if icharg is not None: - click.echo(f"icharg = {icharg}") - if ediffg is not None: - click.echo(f"ediffg = {ediffg}") - if nelm is not None: - click.echo(f"nelm = {nelm}") - if ialgo is not None: - click.echo(f"ialgo = {ialgo}") - - print("Reading velph.toml.") - print("Generating BZ paths using SeeK-path.") - print("KPOINTS is created.") - print("INCAR is created.") diff --git a/src/velph/cli/vasp/dos/__init__.py b/src/velph/cli/vasp/dos/__init__.py deleted file mode 100644 index 57c588c..0000000 --- a/src/velph/cli/vasp/dos/__init__.py +++ /dev/null @@ -1,34 +0,0 @@ -"""velph command line tool / velph-vasp-dos.""" - -import click - -from velph.cli.vasp import cmd_vasp - - -@cmd_vasp.group("dos") -@click.help_option("-h", "--help") -def cmd_dos(): - """Choose DOS options.""" - pass - - -@cmd_dos.command() -@click.option("--icharg", nargs=1, type=int, default=None) -@click.option("--ediffg", nargs=1, type=float, default=None) -@click.option("--nelm", nargs=1, type=int, default=None) -@click.option("--ialgo", nargs=1, type=int, default=None) -@click.help_option("-h", "--help") -def generate(icharg, ediffg, nelm, ialgo): - """Generate DOS input files.""" - if icharg is not None: - click.echo(f"icharg = {icharg}") - if ediffg is not None: - click.echo(f"ediffg = {ediffg}") - if nelm is not None: - click.echo(f"nelm = {nelm}") - if ialgo is not None: - click.echo(f"ialgo = {ialgo}") - - print("Reading velph.toml.") - print("KPOINTS is created.") - print("INCAR is created.") diff --git a/src/velph/cli/vasp/nonscf/__init__.py b/src/velph/cli/vasp/nonscf/__init__.py deleted file mode 100644 index cef2224..0000000 --- a/src/velph/cli/vasp/nonscf/__init__.py +++ /dev/null @@ -1,31 +0,0 @@ -"""velph command line tool / velph-vasp-nonscf.""" - -import click - -from velph.cli.vasp import cmd_vasp - - -@cmd_vasp.group("nonscf") -@click.help_option("-h", "--help") -def cmd_nonscf(): - """Choose non-SCF options.""" - pass - - -@cmd_nonscf.command() -@click.option("--lwave/--no-lwave", default=False, show_default=True) -@click.option("--lcharg/--no-lcharg", default=True, show_default=True) -@click.option("--lorbit", nargs=1, type=int, default=None) -@click.help_option("-h", "--help") -def generate(lwave, lcharg, lorbit): - """Generate non-SCF input files.""" - if lwave: - click.echo("lwave = .true.") - if not lcharg: - click.echo("lcharg = .false.") - if lorbit is not None: - click.echo(f"lorbit = {lorbit}") - - print("Reading velph.toml.") - print("KPOINTS is created.") - print("INCAR is created.") diff --git a/test/velph/cli/init/test_cmd_init.py b/test/velph/cli/init/test_cmd_init.py index f424bf3..d1502f5 100644 --- a/test/velph/cli/init/test_cmd_init.py +++ b/test/velph/cli/init/test_cmd_init.py @@ -10,12 +10,7 @@ import numpy as np import pytest import tomli -from phono3py.phonon.grid import BZGrid, get_ir_grid_points -from phonopy.interface.calculator import read_crystal_structure -from phonopy.interface.phonopy_yaml import load_phonopy_yaml -from phonopy.structure.atoms import PhonopyAtoms -from phonopy.structure.cells import get_primitive -from velph.cli.init.init import ( +from phelel.velph.cli.init.init import ( _collect_init_params, _determine_cell_choices, _get_cells, @@ -26,7 +21,7 @@ _run_init, run_init, ) -from velph.cli.utils import ( +from phelel.velph.cli.utils import ( CellChoice, DefaultCellChoices, PrimitiveCellChoice, @@ -34,7 +29,12 @@ VelphInitParams, get_symmetry_dataset, ) -from velph.templates import default_template_dict +from phelel.velph.templates import default_template_dict +from phono3py.phonon.grid import BZGrid, get_ir_grid_points +from phonopy.interface.calculator import read_crystal_structure +from phonopy.interface.phonopy_yaml import load_phonopy_yaml +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import get_primitive cwd = pathlib.Path(__file__).parent diff --git a/test/velph/cli/supercell/differentiate/test_differentiate.py b/test/velph/cli/supercell/differentiate/test_differentiate.py index 404e0dd..6976c82 100644 --- a/test/velph/cli/supercell/differentiate/test_differentiate.py +++ b/test/velph/cli/supercell/differentiate/test_differentiate.py @@ -4,7 +4,7 @@ import phelel import pytest -from velph.cli.supercell.differentiate import run_derivatives +from phelel.velph.cli.supercell.differentiate import run_derivatives cwd = pathlib.Path(__file__).parent cwd_called = pathlib.Path.cwd() diff --git a/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py b/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py index 15459a9..eaab78b 100644 --- a/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py +++ b/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py @@ -4,7 +4,7 @@ import numpy as np import tomli -from velph.cli.supercell.init import run_init +from phelel.velph.cli.supercell.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py b/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py index 609b85e..5347133 100644 --- a/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py +++ b/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py @@ -4,7 +4,7 @@ import numpy as np import tomli -from velph.cli.supercell.init import run_init +from phelel.velph.cli.supercell.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py b/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py index 77bc5a8..d180b6b 100644 --- a/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py +++ b/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py @@ -4,7 +4,7 @@ import numpy as np import tomli -from velph.cli.supercell.init import run_init +from phelel.velph.cli.supercell.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/supercell/init/test_supercell_init.py b/test/velph/cli/supercell/init/test_supercell_init.py index a53308e..140cb56 100644 --- a/test/velph/cli/supercell/init/test_supercell_init.py +++ b/test/velph/cli/supercell/init/test_supercell_init.py @@ -6,7 +6,7 @@ import numpy as np import pytest import tomli -from velph.cli.supercell.init import run_init +from phelel.velph.cli.supercell.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/test_unitls_kspacing_to_mesh.py b/test/velph/cli/test_unitls_kspacing_to_mesh.py index 0960d93..fadba7b 100644 --- a/test/velph/cli/test_unitls_kspacing_to_mesh.py +++ b/test/velph/cli/test_unitls_kspacing_to_mesh.py @@ -2,8 +2,7 @@ import numpy as np import pytest - -from velph.cli.utils import kspacing_to_mesh +from phelel.velph.cli.utils import kspacing_to_mesh @pytest.mark.parametrize("use_grg", [True, False]) diff --git a/test/velph/cli/test_utils.py b/test/velph/cli/test_utils.py index 288bf07..00060d4 100644 --- a/test/velph/cli/test_utils.py +++ b/test/velph/cli/test_utils.py @@ -6,12 +6,11 @@ from collections.abc import Callable import numpy as np +from phelel.velph.cli.utils import get_reduced_cell, get_scheduler_dict +from phelel.velph.templates import default_template_dict from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.structure.atoms import PhonopyAtoms -from velph.cli.utils import get_reduced_cell, get_scheduler_dict -from velph.templates import default_template_dict - def test_get_scheduler_dict(): """Test get_scheduler_dict.""" diff --git a/test/velph/utils/test_scheduler.py b/test/velph/utils/test_scheduler.py index 3bf126c..7eba7bb 100644 --- a/test/velph/utils/test_scheduler.py +++ b/test/velph/utils/test_scheduler.py @@ -1,8 +1,10 @@ """Test scheduler writer.""" import pytest - -from velph.utils.scheduler import get_sge_scheduler_script, get_slurm_scheduler_script +from phelel.velph.utils.scheduler import ( + get_sge_scheduler_script, + get_slurm_scheduler_script, +) toml_scheduler_dict = { "job_name": "test_job", diff --git a/test/velph/utils/test_vasp.py b/test/velph/utils/test_vasp.py index 4f046fe..4d5384e 100644 --- a/test/velph/utils/test_vasp.py +++ b/test/velph/utils/test_vasp.py @@ -6,10 +6,9 @@ import numpy as np import tomli +from phelel.velph.utils.vasp import CutoffToFFTMesh, VaspIncar, VaspKpoints, VaspPotcar from phonopy.structure.atoms import PhonopyAtoms -from velph.utils.vasp import CutoffToFFTMesh, VaspIncar, VaspKpoints, VaspPotcar - cwd = pathlib.Path(__file__).parent From e999ec74ba78c620a427d86f7cdd900cb01c58ca Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sat, 13 Jul 2024 18:27:15 +0900 Subject: [PATCH 3/5] Fix github workflow for test --- .github/workflows/tests.yml | 2 +- pyproject.toml | 9 +++------ 2 files changed, 4 insertions(+), 7 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 0cb74a4..1945048 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -26,7 +26,7 @@ jobs: run: | conda activate test conda install --yes -c conda-forge python=${{ matrix.python-version }} - conda install --yes -c conda-forge phonopy phono3py finufft pytest codecov pytest-cov + conda install --yes -c conda-forge phonopy phono3py finufft pytest click codecov pytest-cov - name: Setup phelel run: | conda activate test diff --git a/pyproject.toml b/pyproject.toml index 6adda8c..769ce24 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,12 +13,14 @@ authors = [ requires-python = ">=3.9" dependencies = [ "phono3py", + "finufft", + "click" ] license = {file = "LICENSE"} [project.scripts] phelel = "phelel.scripts.phelel:run" -velph = "phelel.velph.cli:cmd_root" +velph = "velph.cli:cmd_root" [tool.setuptools.dynamic] version = { attr = "phelel.version.__version__" } @@ -36,11 +38,6 @@ lint.extend-ignore = [ "D417", "D100", ] -exclude = [ - "test/phonon/test_irreps.py", - "test/qha/test_electron.py", - "phonopy/interface/cp2k.py", -] [tool.ruff.lint.pydocstyle] convention = "numpy" From d81cb6e55073a7cf212ded3c4302095bed13c92b Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sat, 13 Jul 2024 18:41:20 +0900 Subject: [PATCH 4/5] Made seekpath optional --- .github/workflows/tests.yml | 2 +- pyproject.toml | 2 +- src/phelel/velph/cli/el_bands/generate.py | 5 +++++ src/phelel/velph/cli/ph_bands/generate.py | 3 +++ src/phelel/velph/utils/vasp.py | 6 +++++- test/velph/utils/test_vasp.py | 2 ++ 6 files changed, 17 insertions(+), 3 deletions(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 1945048..d7ef134 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -26,7 +26,7 @@ jobs: run: | conda activate test conda install --yes -c conda-forge python=${{ matrix.python-version }} - conda install --yes -c conda-forge phonopy phono3py finufft pytest click codecov pytest-cov + conda install --yes -c conda-forge phonopy phono3py finufft seekpath pytest click codecov pytest-cov - name: Setup phelel run: | conda activate test diff --git a/pyproject.toml b/pyproject.toml index 769ce24..7cb7b68 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -14,7 +14,7 @@ requires-python = ">=3.9" dependencies = [ "phono3py", "finufft", - "click" + "click", ] license = {file = "LICENSE"} diff --git a/src/phelel/velph/cli/el_bands/generate.py b/src/phelel/velph/cli/el_bands/generate.py index 8e6acfa..d715692 100644 --- a/src/phelel/velph/cli/el_bands/generate.py +++ b/src/phelel/velph/cli/el_bands/generate.py @@ -61,6 +61,11 @@ def write_input_files(toml_filename: pathlib.Path) -> None: # KPOINTS_OPT if calc_type == "bands": + if "path" in toml_dict["vasp"]["el_bands"]["kpoints_opt"]: + click.echo( + "Seek-path (https://github.com/giovannipizzi/seekpath) is used." + ) + write_kpoints_line_mode( primitive, directory, diff --git a/src/phelel/velph/cli/ph_bands/generate.py b/src/phelel/velph/cli/ph_bands/generate.py index 527e4e7..d4ff92a 100644 --- a/src/phelel/velph/cli/ph_bands/generate.py +++ b/src/phelel/velph/cli/ph_bands/generate.py @@ -46,6 +46,9 @@ def write_input_files(toml_filename: pathlib.Path) -> None: ) # QPOINTS + if "path" in toml_dict["vasp"]["ph_bands"]["qpoints"]: + click.echo("Seek-path (https://github.com/giovannipizzi/seekpath) is used.") + write_kpoints_line_mode( primitive, directory, diff --git a/src/phelel/velph/utils/vasp.py b/src/phelel/velph/utils/vasp.py index 03b8e22..247abaa 100644 --- a/src/phelel/velph/utils/vasp.py +++ b/src/phelel/velph/utils/vasp.py @@ -8,7 +8,6 @@ from typing import Optional, Union import numpy as np -import seekpath from phonopy.structure.cells import PhonopyAtoms @@ -96,6 +95,11 @@ def _get_line_mode(toml_dict: dict, cell: PhonopyAtoms) -> list: lines.append(f"{coord} {p[i]}") lines.append("") else: + try: + import seekpath + except ImportError as exc: + raise ModuleNotFoundError("You need to install seekpath.") from exc + band_path = seekpath.get_path(cell.totuple()) for p in list(band_path["path"]): for i in range(2): diff --git a/test/velph/utils/test_vasp.py b/test/velph/utils/test_vasp.py index 4d5384e..b66f44d 100644 --- a/test/velph/utils/test_vasp.py +++ b/test/velph/utils/test_vasp.py @@ -5,6 +5,7 @@ import tempfile import numpy as np +import pytest import tomli from phelel.velph.utils.vasp import CutoffToFFTMesh, VaspIncar, VaspKpoints, VaspPotcar from phonopy.structure.atoms import PhonopyAtoms @@ -43,6 +44,7 @@ def test_write_kpoints_line_mode(nacl_cell: PhonopyAtoms): def test_write_kpoints_line_mode_seekpath(nacl_cell: PhonopyAtoms): """Test of KPOINTS writer in line mode with seekpath.""" + pytest.importorskip("seekpath") toml_str = """line = 51""" ref_str = """k points along high symmetry lines by velph 51 From ed1d8e1bf7bab04e62ff4079e1092575bafe737e Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sat, 13 Jul 2024 18:52:19 +0900 Subject: [PATCH 5/5] Add tomli and tomli-w as dependency --- .github/workflows/tests.yml | 2 +- pyproject.toml | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index d7ef134..90b9453 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -26,7 +26,7 @@ jobs: run: | conda activate test conda install --yes -c conda-forge python=${{ matrix.python-version }} - conda install --yes -c conda-forge phonopy phono3py finufft seekpath pytest click codecov pytest-cov + conda install --yes -c conda-forge phonopy phono3py finufft tomli tomli-w seekpath pytest click codecov pytest-cov - name: Setup phelel run: | conda activate test diff --git a/pyproject.toml b/pyproject.toml index 7cb7b68..f366e45 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -15,6 +15,8 @@ dependencies = [ "phono3py", "finufft", "click", + "tomli", + "tomli-w" ] license = {file = "LICENSE"}

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positions: + - [ 0.00000000000000, 0.00000000000000, 0.00000000000000 ] + - [ 0.50000000000000, 0.50000000000000, 0.00000000000000 ] + - [ 0.50000000000000, 0.00000000000000, 0.50000000000000 ] + - [ 0.00000000000000, 0.50000000000000, 0.50000000000000 ] + - [ 0.25000000000000, 0.25000000000000, 0.25000000000000 ] + - [ 0.75000000000000, 0.75000000000000, 0.25000000000000 ] + - [ 0.75000000000000, 0.25000000000000, 0.75000000000000 ] + - [ 0.25000000000000, 0.75000000000000, 0.75000000000000 ] +PAW: + LMDIM: 8 + LMMAX: [ 8, 8, 8, 8, 8, 8, 8, 8 ] + LDIM: 4 + LMAX: [ 4, 4, 4, 4, 4, 4, 4, 4 ] + lm_orbitals: + - atom_index: 1 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 2 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 3 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 4 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 5 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 6 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 7 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] + - atom_index: 8 + num_l_channels: 4 + channels: + - l : 0 + m : [ 0 ] + - l : 0 + m : [ 0 ] + - l : 1 + m : [ -1, 0, 1 ] + - l : 1 + m : [ -1, 0, 1 ] +fft_grid: + coarse: [ 20, 20, 20 ] + fine: [ 40, 40, 40 ] +KPOINTS: +- [ 0.00000000000000, 0.00000000000000, 0.00000000000000 ] +- [ 0.11111111111112, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.11111111111112 ] +- [ 0.22222222222222, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.22222222222222, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.22222222222222 ] +- [ 0.33333333333334, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.33333333333334, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.33333333333334 ] +- [ 0.44444444444444, 0.00000000000000, 0.00000000000000 ] +- [ 0.00000000000000, 0.44444444444444, 0.00000000000000 ] +- [ 0.00000000000000, 0.00000000000000, 0.44444444444444 ] +- [ 0.11111111111112, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.11111111111112, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.11111111111112 ] +- [ -0.11111111111111, 0.11111111111112, 0.00000000000000 ] +- [ -0.11111111111111, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, -0.11111111111111, 0.11111111111112 ] +- [ 0.22222222222222, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.22222222222222, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.22222222222222 ] +- [ -0.11111111111111, 0.22222222222222, 0.00000000000000 ] +- [ -0.22222222222222, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, 0.11111111111112, 0.22222222222222 ] +- [ 0.00000000000000, -0.22222222222222, 0.11111111111112 ] +- [ -0.11111111111111, 0.00000000000000, 0.22222222222222 ] +- [ 0.22222222222222, 0.00000000000000, 0.11111111111112 ] +- [ 0.00000000000000, -0.11111111111111, 0.22222222222222 ] +- [ 0.22222222222222, -0.11111111111111, 0.00000000000000 ] +- [ 0.11111111111112, 0.22222222222222, 0.00000000000000 ] +- [ 0.33333333333334, 0.11111111111112, 0.00000000000000 ] +- [ 0.00000000000000, 0.33333333333334, 0.11111111111112 ] +- [ 0.11111111111112, 0.00000000000000, 0.33333333333334 ] +- [ -0.11111111111111, 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