LICENSE
README.md
pyproject.toml
src/httk/atomistic/__init__.py
src/httk/atomistic/_atomic_projection.py
src/httk/atomistic/_composition_values.py
src/httk/atomistic/_loading.py
src/httk/atomistic/_structreading.py
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src/httk/atomistic/cif_structures.py
src/httk/atomistic/cli.py
src/httk/atomistic/composition.py
src/httk/atomistic/elements.py
src/httk/atomistic/mcif_structures.py
src/httk/atomistic/py.typed
src/httk/atomistic/reduction.py
src/httk/atomistic/supercell.py
src/httk/atomistic/wavefunction.py
src/httk/atomistic/data/LICENSE
src/httk/atomistic/data/README.md
src/httk/atomistic/data/__init__.py
src/httk/atomistic/data/affine_normalizer_cosets.json.gz
src/httk/atomistic/data/baernighausen_std.json.gz
src/httk/atomistic/data/continuous_euclidean_normalizer_std.json.gz
src/httk/atomistic/data/isomorphic_subgroups_std.json.gz
src/httk/atomistic/data/spacegroup_setting_transforms.json.gz
src/httk/atomistic/data/symmetry_basics.json.gz
src/httk/atomistic/entries/__init__.py
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src/httk/atomistic/entries/precision.py
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src/httk/atomistic/integrations/__init__.py
src/httk/atomistic/integrations/ase/__init__.py
src/httk/atomistic/integrations/ase/models.py
src/httk/atomistic/integrations/ase/view.py
src/httk/atomistic/integrations/pymatgen/__init__.py
src/httk/atomistic/integrations/pymatgen/models.py
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src/httk/atomistic/integrations/vasp/__init__.py
src/httk/atomistic/integrations/vasp/structure.py
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src/httk/atomistic/integrations/vasp/io/__init__.py
src/httk/atomistic/integrations/vasp/io/_text.py
src/httk/atomistic/integrations/vasp/io/oszicar.py
src/httk/atomistic/integrations/vasp/io/outcar.py
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src/httk/atomistic/integrations/vasp/io/poscar_reader.py
src/httk/atomistic/integrations/vasp/io/poscar_writer.py
src/httk/atomistic/integrations/vasp/io/potcar.py
src/httk/atomistic/integrations/vasp/io/volumetric.py
src/httk/atomistic/integrations/vasp/io/wavecar.py
src/httk/atomistic/integrations/vasp/io/xdatcar.py
src/httk/atomistic/io/__init__.py
src/httk/atomistic/io/cif/__init__.py
src/httk/atomistic/io/cif/_xyz_expr.py
src/httk/atomistic/io/cif/cif_parser.py
src/httk/atomistic/io/cif/cif_reader.py
src/httk/atomistic/io/cif/cif_tags.py
src/httk/atomistic/io/cif/cif_writer.py
src/httk/atomistic/io/cif/mcif_parser.py
src/httk/atomistic/io/cif/mcif_writer.py
src/httk/atomistic/io/optimade_jsonl/__init__.py
src/httk/atomistic/models/__init__.py
src/httk/atomistic/models/_vector_guards.py
src/httk/atomistic/models/bareprotostructure/__init__.py
src/httk/atomistic/models/bareprotostructure/api.py
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src/httk/atomistic/models/bareprotostructure/bareprotostructure.py
src/httk/atomistic/models/bareprotostructure/label.py
src/httk/atomistic/models/bareprotostructure/label_string.py
src/httk/atomistic/models/bareprotostructure/like.py
src/httk/atomistic/models/bareprotostructure/projected.py
src/httk/atomistic/models/bareprotostructure/recognized.py
src/httk/atomistic/models/bareprotostructure/view.py
src/httk/atomistic/models/bareprotostructure/view_base.py
src/httk/atomistic/models/bareprototype/__init__.py
src/httk/atomistic/models/bareprototype/api.py
src/httk/atomistic/models/bareprototype/backend.py
src/httk/atomistic/models/bareprototype/bareprototype.py
src/httk/atomistic/models/bareprototype/derived.py
src/httk/atomistic/models/bareprototype/label.py
src/httk/atomistic/models/bareprototype/label_string.py
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src/httk/atomistic/models/bareprototype/recognized.py
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src/httk/atomistic/models/cell/__init__.py
src/httk/atomistic/models/cell/api.py
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src/httk/atomistic/models/cell/numeric.py
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src/httk/atomistic/models/cell/params.py
src/httk/atomistic/models/cell/params_view.py
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src/httk/atomistic/models/cell/plain_view.py
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src/httk/atomistic/models/formula/formula.py
src/httk/atomistic/models/formula/formula_string.py
src/httk/atomistic/models/formula/formula_view.py
src/httk/atomistic/models/formula/formulatype.py
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src/httk/atomistic/models/formula/structure.py
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src/httk/atomistic/models/moments/cartesian.py
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src/httk/atomistic/models/moments/collinear.py
src/httk/atomistic/models/moments/crystalaxis.py
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src/httk/atomistic/models/protostructure/__init__.py
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src/httk/atomistic/models/prototype/__init__.py
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src/httk/atomistic/models/sites/__init__.py
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src/httk/atomistic/models/structure/__init__.py
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src/httk/atomistic/models/structure/comparison.py
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src/httk/atomistic/models/structure/unitcell.py
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src/httk/atomistic/models/structuretype/__init__.py
src/httk/atomistic/models/structuretype/anonymize.py
src/httk/atomistic/models/structuretype/anonymized.py
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src/httk/atomistic/models/structuretype/fundamental.py
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src/httk/atomistic/models/structuretype/like.py
src/httk/atomistic/models/structuretype/structuretype.py
src/httk/atomistic/models/structuretype/view.py
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src/httk/atomistic/models/trajectory/__init__.py
src/httk/atomistic/models/trajectory/api.py
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src/httk/atomistic/models/trajectory/jsonl.py
src/httk/atomistic/models/trajectory/like.py
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src/httk/atomistic/models/trajectory/record.py
src/httk/atomistic/models/trajectory/trajectory.py
src/httk/atomistic/models/trajectory/view.py
src/httk/atomistic/storage/__init__.py
src/httk/atomistic/storage/records.py
src/httk/atomistic/storage/stored_properties.py
src/httk/atomistic/symmetry/__init__.py
src/httk/atomistic/symmetry/_lattice.py
src/httk/atomistic/symmetry/_nearest_image.py
src/httk/atomistic/symmetry/_numpy_travel.py
src/httk/atomistic/symmetry/_periodic_wrap.py
src/httk/atomistic/symmetry/_periodicity_guard.py
src/httk/atomistic/symmetry/_standardization_common.py
src/httk/atomistic/symmetry/affine_operation.py
src/httk/atomistic/symmetry/canonical.py
src/httk/atomistic/symmetry/comparison_cache.py
src/httk/atomistic/symmetry/comparison_grid.py
src/httk/atomistic/symmetry/lift.py
src/httk/atomistic/symmetry/magnetic.py
src/httk/atomistic/symmetry/paths.py
src/httk/atomistic/symmetry/primitive.py
src/httk/atomistic/symmetry/recognition.py
src/httk/atomistic/symmetry/setting_transform.py
src/httk/atomistic/symmetry/spacegroup.py
src/httk/atomistic/symmetry/standardization.py
src/httk/atomistic/symmetry/subgroups.py
src/httk/atomistic/symmetry/symop_key.py
src/httk/atomistic/symmetry/wyckoff.py
src/httk/atomistic/symmetry/xyz.py
src/httk/registry/cli/atomistic/__init__.py
src/httk/registry/cli/atomistic/py.typed
src/httk/registry/entries/atomistic/__init__.py
src/httk/registry/entries/atomistic/py.typed
src/httk/registry/io/atomistic/__init__.py
src/httk/registry/io/atomistic/py.typed
src/httk/registry/schemas/atomistic/LICENSE
src/httk/registry/schemas/atomistic/LICENSE.httk
src/httk/registry/schemas/atomistic/README.md
src/httk/registry/schemas/atomistic/__init__.py
src/httk/registry/schemas/atomistic/affine_transformation.json
src/httk/registry/schemas/atomistic/centring_type.json
src/httk/registry/schemas/atomistic/crystal_system.json
src/httk/registry/schemas/atomistic/fractional_coordinate_precision.json
src/httk/registry/schemas/atomistic/frame_stresses.json
src/httk/registry/schemas/atomistic/frame_temperatures.json
src/httk/registry/schemas/atomistic/frame_total_energies.json
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src/httk/registry/schemas/atomistic/setting_it_nc.json
src/httk/registry/schemas/atomistic/site_moments.json
src/httk/registry/schemas/atomistic/species_charges.json
src/httk/registry/schemas/atomistic/species_labels.json
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src/httk/registry/schemas/atomistic/structure_charge.json
src/httk/registry/schemas/atomistic/structures.json
src/httk/registry/schemas/atomistic/time_step.json
src/httk/registry/schemas/atomistic/trajectories.json
src/httk_atomistic.egg-info/PKG-INFO
src/httk_atomistic.egg-info/SOURCES.txt
src/httk_atomistic.egg-info/dependency_links.txt
src/httk_atomistic.egg-info/requires.txt
src/httk_atomistic.egg-info/top_level.txt
tests/test_api_defaults.py
tests/test_asu_recognition.py
tests/test_asu_structure.py
tests/test_atomistic_trajectory_jsonl.py
tests/test_backward_lift.py
tests/test_bare_structural_classes.py
tests/test_canonical_asu.py
tests/test_cif_approximate.py
tests/test_cif_repair.py
tests/test_cif_roundtrip.py
tests/test_cif_structures.py
tests/test_cif_symbol_inference.py
tests/test_cif_type_symbols.py
tests/test_citations.py
tests/test_cli_symmetry.py
tests/test_comparison_cache.py
tests/test_comparison_grid.py
tests/test_compat.py
tests/test_components.py
tests/test_composition.py
tests/test_conventional_cell.py
tests/test_datastream_structure.py
tests/test_disorder_structreading.py
tests/test_enantiomorph.py
tests/test_exact_geometry.py
tests/test_examples.py
tests/test_fetch_integration.py
tests/test_float_accessors.py
tests/test_formula_core.py
tests/test_formula_family.py
tests/test_integrations_vasp.py
tests/test_io_import.py
tests/test_io_load.py
tests/test_io_registration.py
tests/test_isomorphic_subgroups.py
tests/test_lift_p1.py
tests/test_load_many_integration.py
tests/test_magnetic_symmetry.py
tests/test_mcif_correctness.py
tests/test_mcif_loading.py
tests/test_mcif_writing.py
tests/test_moment_entries.py
tests/test_numeric_layer.py
tests/test_numpy_travel.py
tests/test_optimade_integration.py
tests/test_optimade_structure.py
tests/test_optimade_trajectories.py
tests/test_oszicar.py
tests/test_outcar.py
tests/test_periodicity.py
tests/test_polar_origin.py
tests/test_poscar.py
tests/test_poscar_writing.py
tests/test_potcar.py
tests/test_precision.py
tests/test_precision_reporting.py
tests/test_prepared_travel.py
tests/test_primitive_cell.py
tests/test_protostructure.py
tests/test_protostructure_records.py
tests/test_prototype.py
tests/test_prototype_labels.py
tests/test_pymatgen_compat.py
tests/test_record_stored_floats.py
tests/test_reduction.py
tests/test_registry_schemas.py
tests/test_repr_roundtrip.py
tests/test_representations.py
tests/test_save.py
tests/test_save_writer.py
tests/test_site_moments.py
tests/test_species_decorations.py
tests/test_stored_property_sql.py
tests/test_stored_structure_properties.py
tests/test_structreading.py
tests/test_structure.py
tests/test_structure_charge.py
tests/test_structure_entries.py
tests/test_structure_provider_validation.py
tests/test_structure_record.py
tests/test_structure_semantics.py
tests/test_structure_site_moments.py
tests/test_structuretype.py
tests/test_structuretype_domain.py
tests/test_subgroup_representation.py
tests/test_subgroups.py
tests/test_supercell.py
tests/test_symmetry_data.py
tests/test_symmetry_entries.py
tests/test_symmetry_paths.py
tests/test_symmetry_primitives.py
tests/test_symops_structure.py
tests/test_trajectory.py
tests/test_trajectory_entries.py
tests/test_trajectory_jsonl.py
tests/test_trajectory_record.py
tests/test_travel_cutoff.py
tests/test_unview.py
tests/test_vasp_outputs.py
tests/test_vasp_realdata.py
tests/test_vasp_structures.py
tests/test_vasp_trajectory.py
tests/test_vasp_trajectory_jsonl.py
tests/test_view_laziness.py
tests/test_volumetric.py
tests/test_wavecar.py
tests/test_wavefunction.py
tests/test_xdatcar.py
tests/test_xyz.py