mat3ra-esse 2025.5.17.post2__py3-none-any.whl → 2025.6.14.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +6 -6
- mat3ra/esse/models/apse/materials/builders/slab/pymatgen/parameters.py +3 -3
- mat3ra/esse/models/core/primitive/array_of_3_integers.py +13 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +29 -1
- mat3ra/esse/models/core/reusable/energy.py +2 -2
- mat3ra/esse/models/element.py +6 -6
- mat3ra/esse/models/material/__init__.py +14 -14
- mat3ra/esse/models/material/builders/single_material/two_dimensional/slab/selector_parameters.py +1 -1
- mat3ra/esse/models/material/reusable/slab/termination.py +1 -1
- mat3ra/esse/models/material/reusable/slab_configuration_with_termination.py +1 -1
- mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +1 -1
- mat3ra/esse/models/materials_category/defects/two_dimensional/grain_boundary_plane/configuration.py +2 -2
- mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +1 -1
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +530 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +1143 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/three_dimensional/supercell_matrix_3d.py +27 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/miller_indices.py +16 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/supercell_matrix_2d.py +25 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py +144 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +13 -0
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +530 -0
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py +32 -0
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +551 -0
- mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/atom.py +134 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/repetitions.py +25 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +544 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +541 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +542 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +683 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +683 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +687 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +545 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +1130 -0
- mat3ra/esse/models/materials_category_components/operations/core/combinations/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +996 -0
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +968 -0
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack_component.py +967 -0
- mat3ra/esse/models/materials_category_components/operations/core/modifications/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/operations/core/modifications/repeat.py +27 -0
- mat3ra/esse/models/materials_category_components/operations/core/modifications/strain.py +19 -0
- mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
- {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/RECORD +78 -39
- {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/WHEEL +1 -1
- {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.5.17.post2.dist-info → mat3ra_esse-2025.6.14.post0.dist-info}/top_level.txt +0 -0
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mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
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mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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mat3ra/esse/data/examples.py,sha256=
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mat3ra/esse/data/examples.py,sha256=0mxPYRoZ-5_JANeC77Xg67OON8sHTnPi-I0WRS4YA7s,60952
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mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
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mat3ra/esse/data/schemas.py,sha256=
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mat3ra/esse/data/schemas.py,sha256=bVaJZmsSiPCKL6PGVGJZhBQH6WpcKmEvK430k13r-8w,1925090
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mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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mat3ra/esse/models/coordinates_shape_enum.py,sha256=YePazJ_MnDUPF9IwnaiQza0w0DLPm_WpGImQK3TuKGo,319
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mat3ra/esse/models/element.py,sha256=
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mat3ra/esse/models/element.py,sha256=n_06XRiBOS9Tq_z08YGu5_nZDuqLnkxsfAe9mqYON2s,2944
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mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
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mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py,sha256=KJoqkT9hV3J_xJmaHCLx7bAEBxvGxz0_ZC76b9Auu2k,1451
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mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py,sha256=U1u7lcPwZCymrEfiOrkjT0nbvDDaiz83LiVUGKtx18s,1909
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mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=s62z9GfPl3OK9U24M-ExKkfaSHKRestBrNreOutoi6U,74723
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py,sha256=mnHklX-WdQl7yHBykTvnpid3zOzOVv6fr9kLCIhK85c,1271
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py,sha256=DEYl0xPnsY2XIyRIJhvny8BmaKLASkdBbIN1Xc-o--c,1180
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mat3ra/esse/models/apse/materials/builders/slab/pymatgen/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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mat3ra/esse/models/core/primitive/array_of_3_integers.py,sha256=L8Ufchk1rlzLkuFeFItAZTxr1HjD5cTD0WHVoCGXLoM,377
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