Merge pull request #45 from phonopy/velph-phonopy

Add velph-phonopy command
phonopy · Dec 9, 2024 · fd0662e · fd0662e
2 parents 6b9c78f + 007daed
commit fd0662e
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Showing 14 changed files with 488 additions and 139 deletions.
diff --git a/doc/velph.md b/doc/velph.md
@@ -208,7 +208,7 @@ source /opt/intel/oneapi/setvars.sh --config="/home/togo/.oneapi-config"
 pe = "paris 24"
 
 ...
-[vasp.phono3py.phonon.scheduler]
+[vasp.phonopy.scheduler]
 scheduler_template = '''#!/bin/bash
 #QSUB2 core 192
 #QSUB2 mpi 192

diff --git a/src/phelel/velph/cli/__init__.py b/src/phelel/velph/cli/__init__.py
@@ -14,10 +14,11 @@ def cmd_root():
 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.phono3py import cmd_phono3py  # noqa F401
 from phelel.velph.cli.nac import cmd_nac  # noqa F401
+from phelel.velph.cli.phelel import cmd_phelel  # noqa F401
+from phelel.velph.cli.phonopy import cmd_phonopy  # noqa F401
+from phelel.velph.cli.phono3py import cmd_phono3py  # noqa F401
 from phelel.velph.cli.ph_bands import cmd_ph_bands  # noqa F401
 from phelel.velph.cli.relax import cmd_relax  # noqa F401
 from phelel.velph.cli.selfenergy import cmd_selfenergy  # noqa F401
-from phelel.velph.cli.phelel import cmd_phelel  # noqa F401
 from phelel.velph.cli.transport import cmd_transport  # noqa F401
diff --git a/src/phelel/velph/cli/init/__init__.py b/src/phelel/velph/cli/init/__init__.py
@@ -145,6 +145,20 @@
         f"(phelel_nosym: bool, default={VelphInitParams.phelel_nosym})"
     ),
 )
+@click.option(
+    "--phonopy-max-num-atoms",
+    "phonopy_max_num_atoms",
+    nargs=1,
+    default=None,
+    type=int,
+    help=(
+        "Determine phonopy supercell dimension so that number of atoms in supercell "
+        "for phonopy is less than this number if different dimension from "
+        "that of electron-phonon (phelel) is expected. "
+        "(phonopy_max_num_atoms: int, "
+        f"default={VelphInitParams.phono3py_max_num_atoms})"
+    ),
+)
 @click.option(
     "--phono3py-max-num-atoms",
     "phono3py_max_num_atoms",
@@ -246,6 +260,7 @@ def cmd_init(
     max_num_atoms: Optional[int],
     phelel_dir_name: str,
     phelel_nosym: Optional[bool],
+    phonopy_max_num_atoms: Optional[int],
     phono3py_max_num_atoms: Optional[int],
     primitive_cell_choice: Optional[str],
     project_folder: str,
@@ -287,6 +302,7 @@ def cmd_init(
         "magmom": magmom,
         "max_num_atoms": max_num_atoms,
         "phelel_nosym": phelel_nosym,
+        "phonopy_max_num_atoms": phonopy_max_num_atoms,
         "phono3py_max_num_atoms": phono3py_max_num_atoms,
         "primitive_cell_choice": primitive_cell_choice,
         "symmetrize_cell": symmetrize_cell,