LICENSE
README.md
setup.py
pwdata/__init__.py
pwdata/atomconfig.py
pwdata/check_envs.py
pwdata/config.py
pwdata/convert_files.py
pwdata/cp2kdata.py
pwdata/datasets_saver.py
pwdata/deepmd.py
pwdata/dump.py
pwdata/extendedxyz.py
pwdata/image.py
pwdata/lammpsdata.py
pwdata/lmps.py
pwdata/main.py
pwdata/meta.py
pwdata/meta_omol.py
pwdata/molecule.py
pwdata/movement.py
pwdata/movement_saver.py
pwdata/outcar.py
pwdata/poscar.py
pwdata/pwmlff.py
pwdata/test.py
pwdata/tmp.py
pwdata.egg-info/PKG-INFO
pwdata.egg-info/SOURCES.txt
pwdata.egg-info/dependency_links.txt
pwdata.egg-info/entry_points.txt
pwdata.egg-info/requires.txt
pwdata.egg-info/top_level.txt
pwdata/build/__init__.py
pwdata/build/cell.py
pwdata/build/geometry.py
pwdata/build/supercells.py
pwdata/build/write_struc.py
pwdata/calculators/__init__.py
pwdata/calculators/const.py
pwdata/calculators/unitconvert_lmps.py
pwdata/calculators/units.py
pwdata/fairchem/__init__.py
pwdata/fairchem/common/__init__.py
pwdata/fairchem/common/registry.py
pwdata/fairchem/common/typing.py
pwdata/fairchem/common/utils.py
pwdata/fairchem/datasets/__init__.py
pwdata/fairchem/datasets/_utils.py
pwdata/fairchem/datasets/ase_datasets.py
pwdata/fairchem/datasets/base_dataset.py
pwdata/fairchem/datasets/lmdb_database.py
pwdata/fairchem/datasets/target_metadata_guesser.py
pwdata/fairchem/datasets/embeddings/__init__.py
pwdata/fairchem/datasets/embeddings/atomic_radii.py
pwdata/fairchem/datasets/embeddings/continuous_embeddings.py
pwdata/fairchem/datasets/embeddings/khot_embeddings.py
pwdata/fairchem/datasets/embeddings/qmof_khot_embeddings.py
pwdata/fairchem/modules/__init__.py
pwdata/fairchem/modules/transforms.py
pwdata/fairchem/preprocessing/__init__.py
pwdata/pertub/__init__.py
pwdata/pertub/perturbation.py
pwdata/pertub/scale.py
pwdata/test/__init__.py
pwdata/test/bamboo2lmdb.py
pwdata/test/extact_outcar_with_ml.py
pwdata/test/matpbe2lmdb.py
pwdata/test/matrcan2lmdb.py
pwdata/test/mdtrajs2config.py
pwdata/test/mptraj2lmdb.py
pwdata/test/omol25.py
pwdata/test/outcar2mvms.py
pwdata/utils/__init__.py
pwdata/utils/constant.py
pwdata/utils/format_change.py