LICENSE
MANIFEST.in
README.md
requirements.txt
setup.py
perovskite/__init__.py
perovskite.egg-info/PKG-INFO
perovskite.egg-info/SOURCES.txt
perovskite.egg-info/dependency_links.txt
perovskite.egg-info/requires.txt
perovskite.egg-info/top_level.txt
perovskite/calculation_filter/__init__.py
perovskite/calculation_filter/filter_dup.py
perovskite/calculation_filter/filter_stability.py
perovskite/core/__init__.py
perovskite/core/base.py
perovskite/core/general_rotate.py
perovskite/core/general_standard.py
perovskite/core/general_substitute.py
perovskite/core/rotate_substitude.py
perovskite/data/__init__.py
perovskite/data/generate.py
perovskite/data/small_molecule_ion_data.py
perovskite/extra/__init__.py
perovskite/extra/hpc2ml/__init__.py
perovskite/extra/hpc2ml/data/__init__.py
perovskite/extra/hpc2ml/data/batchdata.py
perovskite/extra/hpc2ml/data/dataset.py
perovskite/extra/hpc2ml/data/structuretodata.py
perovskite/extra/hpc2ml/data/embedding/__init__.py
perovskite/extra/hpc2ml/data/embedding/cohesive_energy.py
perovskite/extra/hpc2ml/data/embedding/continuous_embeddings.py
perovskite/extra/hpc2ml/data/io/__init__.py
perovskite/extra/hpc2ml/data/io/ase.py
perovskite/extra/hpc2ml/data/io/asedb.py
perovskite/extra/hpc2ml/data/io/main.py
perovskite/extra/hpc2ml/data/io/pmgjson.py
perovskite/extra/hpc2ml/data/io/table.py
perovskite/extra/hpc2ml/data/io/vasp.py
perovskite/extra/hpc2ml/data/nequlip_support/AtomicDataDict.py
perovskite/extra/hpc2ml/data/nequlip_support/__init__.py
perovskite/extra/hpc2ml/data/nequlip_support/_irrreps_support.py
perovskite/extra/hpc2ml/data/nequlip_support/_keys.py
perovskite/extra/hpc2ml/data/nequlip_support/_transforms.py
perovskite/extra/hpc2ml/data/nequlip_support/fields.py
perovskite/extra/hpc2ml/data/nequlip_support/typing.py
perovskite/extra/hpc2ml/data/preprocessing/__init__.py
perovskite/extra/hpc2ml/data/preprocessing/pack.py
perovskite/extra/hpc2ml/data/preprocessing/structure_matcher.py
perovskite/extra/hpc2ml/data/sampler/__init__.py
perovskite/extra/hpc2ml/data/sampler/random_group_sampler.py
perovskite/extra/hpc2ml/db/__init__.py
perovskite/extra/hpc2ml/db/ase_db_extension/__init__.py
perovskite/extra/hpc2ml/db/ase_db_extension/ext_db.py
perovskite/extra/hpc2ml/db/ase_db_extension/ext_db_csv.py
perovskite/extra/hpc2ml/db/ase_db_extension/ext_row.py
perovskite/extra/hpc2ml/function/__init__.py
perovskite/extra/hpc2ml/function/support.py
perovskite/extra/hpc2ml/nn/__init__.py
perovskite/extra/hpc2ml/nn/activations.py
perovskite/extra/hpc2ml/nn/basis.py
perovskite/extra/hpc2ml/nn/cggru.py
perovskite/extra/hpc2ml/nn/cggruforce.py
perovskite/extra/hpc2ml/nn/cggruforcestress.py
perovskite/extra/hpc2ml/nn/flow_geo.py
perovskite/extra/hpc2ml/nn/forces.py
perovskite/extra/hpc2ml/nn/general.py
perovskite/extra/hpc2ml/nn/lj.py
perovskite/extra/hpc2ml/nn/metrics.py
perovskite/extra/hpc2ml/nn/morse.py
perovskite/extra/hpc2ml/nn/resnet.py
perovskite/extra/hpc2ml/nn/stress.py
perovskite/extra/hpc2ml/nn/templatemodel.py
perovskite/extra/hpc2ml/nn/nequlipnn/__init__.py
perovskite/extra/hpc2ml/nn/nequlipnn/model/__init__.py
perovskite/extra/hpc2ml/nn/nequlipnn/model/_eng.py
perovskite/extra/hpc2ml/nn/nequlipnn/model/_grads.py
perovskite/extra/hpc2ml/nn/nequlipnn/model/e3net.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/__init__.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_atomwise.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_concat.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_convnetlayer.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_grad_output.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_graph_mixin.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_interaction_block.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_linear.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_rescale.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/_util.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/cutoffs.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/nonlinearities.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/radial_basis.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/embedding/__init__.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/embedding/_edge.py
perovskite/extra/hpc2ml/nn/nequlipnn/nn/embedding/_one_hot.py
perovskite/extra/hpc2ml/optimize/__init__.py
perovskite/extra/hpc2ml/optimize/asea.py
perovskite/extra/hpc2ml/optimize/basegpmin.py
perovskite/extra/hpc2ml/optimize/calculator.py
perovskite/extra/hpc2ml/optimize/eimin.py
perovskite/extra/hpc2ml/optimize/gp.py
perovskite/extra/hpc2ml/optimize/regpmin.py
perovskite/extra/hpc2ml/optimize/simpleeimin.py
perovskite/extra/hpc2ml/optimize/strengthengpmin.py
perovskite/extra/hpc2ml/transforms/__init__.py
perovskite/extra/hpc2ml/transforms/edge.py
perovskite/extra/hpc2ml/transforms/gaussiansmearing.py
perovskite/extra/hpc2ml/transforms/state.py
perovskite/extra/hpc2ml/utils/__init__.py
perovskite/extra/hpc2ml/utils/log_model.py
perovskite/extra/hpc2ml/utils/set_seed.py
perovskite/extra/hpc2ml/utils/nequliputils/__init__.py
perovskite/extra/hpc2ml/utils/nequliputils/auto_init.py
perovskite/extra/hpc2ml/utils/nequliputils/config.py
perovskite/extra/hpc2ml/utils/nequliputils/savenload.py
perovskite/features/__init__.py
perovskite/features/perovskite_feature2.py
perovskite/features/perovskite_features.py
perovskite/vaspio/__init__.py
perovskite/vaspio/inputs/__init__.py
perovskite/vaspio/inputs/potcar.py
perovskite/vaspio/outputs/__init__.py
perovskite/vaspio/outputs/data_rotate.py
perovskite/vaspio/outputs/electro.py
perovskite/vaspio/outputs/spilt_tri.py