Add new code structure

autoplex/auto/flows.py → autoplex/auto/phonons/flows.py

@@ -13,15 +13,15 @@
 
 from jobflow import Flow, Maker
 
-from autoplex.auto.jobs import (
+from autoplex.auto.phonons.jobs import (
     dft_phonopy_gen_data,
     dft_random_gen_data,
     get_iso_atom,
     get_phonon_ml_calculation_jobs,
 )
-from autoplex.benchmark.flows import PhononBenchmarkMaker
-from autoplex.benchmark.jobs import write_benchmark_metrics
-from autoplex.data.flows import DFTPhononMaker, TightDFTStaticMaker
+from autoplex.benchmark.phonons.flows import PhononBenchmarkMaker
+from autoplex.benchmark.phonons.jobs import write_benchmark_metrics
+from autoplex.data.phonons.flows import DFTPhononMaker, TightDFTStaticMaker
 from autoplex.fitting.flows import MLIPFitMaker
 
 __all__ = [

autoplex/auto/jobs.py → autoplex/auto/phonons/jobs.py

@@ -21,7 +21,7 @@
     from emmet.core.math import Matrix3D
     from pymatgen.core.structure import Structure
 
-from autoplex.data.flows import IsoAtomMaker, RandomStructuresDataGenerator
+from autoplex.data.phonons.flows import IsoAtomMaker, RandomStructuresDataGenerator
 
 
 @dataclass

autoplex/benchmark/flows.py → autoplex/benchmark/phonons/flows.py

@@ -11,7 +11,7 @@
     from pymatgen.core.structure import Structure
     from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
 
-from autoplex.benchmark.jobs import compute_bandstructure_benchmark_metrics
+from autoplex.benchmark.phonons.jobs import compute_bandstructure_benchmark_metrics
 
 __all__ = ["PhononBenchmarkMaker"]
 

autoplex/benchmark/jobs.py → autoplex/benchmark/phonons/jobs.py

@@ -9,7 +9,7 @@
     from pymatgen.core.structure import Structure
     from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
 
-from autoplex.benchmark.utils import compare_plot, get_rmse, rmse_kdep_plot
+from autoplex.benchmark.phonons.utils import compare_plot, get_rmse, rmse_kdep_plot
 
 
 @job

autoplex/data/flows.py → autoplex/data/phonons/flows.py

@@ -23,7 +23,7 @@
 from pymatgen.core import Molecule, Site
 from pymatgen.io.phonopy import get_phonopy_structure, get_pmg_structure
 
-from autoplex.data.jobs import generate_randomized_structures
+from autoplex.data.phonons.jobs import generate_randomized_structures
 
 __all__ = [
     "DFTPhononMaker",

tests/auto/test_auto_flows.py

@@ -5,8 +5,8 @@
 from monty.serialization import loadfn
 from atomate2.common.schemas.phonons import PhononBSDOSDoc
 from pymatgen.core.structure import Structure
-from autoplex.data.flows import TightDFTStaticMaker
-from autoplex.auto.flows import (
+from autoplex.data.phonons.flows import TightDFTStaticMaker
+from autoplex.auto.phonons.flows import (
     CompleteDFTvsMLBenchmarkWorkflow,
     DFTDataGenerationFlow,
 )

tests/auto/test_auto_jobs.py

@@ -2,7 +2,7 @@
 import os
 from unittest import mock
 from pymatgen.core.structure import Structure
-from autoplex.auto.jobs import (
+from autoplex.auto.phonons.jobs import (
     get_phonon_ml_calculation_jobs,
     get_iso_atom,
     dft_phonopy_gen_data,

tests/benchmark/test_benchmark_flows.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 import pytest
-from autoplex.benchmark.flows import PhononBenchmarkMaker
+from autoplex.benchmark.phonons.flows import PhononBenchmarkMaker
 from pymatgen.io.phonopy import get_ph_bs_symm_line
 
 

tests/benchmark/test_benchmark_jobs.py

@@ -3,7 +3,7 @@
 from pymatgen.core.structure import Structure
 from pymatgen.io.phonopy import get_ph_bs_symm_line
 from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
-from autoplex.benchmark.jobs import (
+from autoplex.benchmark.phonons.jobs import (
     compute_bandstructure_benchmark_metrics,
     write_benchmark_metrics,
 )

tests/data/test_datagen_flows.py

@@ -2,7 +2,7 @@
 
 from pymatgen.core.structure import Structure
 from atomate2.vasp.powerups import update_user_incar_settings
-from autoplex.data.flows import RandomStructuresDataGenerator, IsoAtomMaker
+from autoplex.data.phonons.flows import RandomStructuresDataGenerator, IsoAtomMaker
 
 
 def test_data_generation(vasp_test_dir, mock_vasp, clean_dir):

tests/data/test_datagen_jobs.py

@@ -1,5 +1,5 @@
 from pymatgen.core.structure import Structure
-from autoplex.data.jobs import (
+from autoplex.data.phonons.jobs import (
     generate_randomized_structures,
     phonon_maker_random_structures,
 )