mat3ra-esse 2025.7.29.post0__py3-none-any.whl → 2025.8.6.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/core/reusable/energy.py +2 -2
- mat3ra/esse/models/element.py +6 -6
- mat3ra/esse/models/material/__init__.py +14 -14
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +549 -2319
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +537 -2307
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +206 -190
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +56 -1826
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +331 -311
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +331 -311
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +72 -72
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +72 -72
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +14 -14
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +150 -134
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +86 -74
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +84 -72
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +84 -72
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +70 -70
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +16 -16
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/{repetitions.py → three_dimensional/repetitions.py} +1 -1
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +148 -132
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +14 -2
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +14 -14
- mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
- 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/molecular_pattern.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/RECORD +59 -60
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +0 -1151
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.7.29.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/top_level.txt +0 -0
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class Units204(Enum):
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class Electronic(BaseModel):
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units: Optional[Units204] = None
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"""
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"""
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mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
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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=b6SUEX9YDXqgwVIgipYXbEUSvEHdk_CPhVK2CuFv97I,144627
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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=2bL-0BZXOlBycD1J8PNwDAAs4G1oIgKasOo3wv71LXY,3159643
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mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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mat3ra/esse/models/element.py,sha256=
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mat3ra/esse/models/element.py,sha256=xuuFQRP6wE4SFXggipRsAexGPo10DorQqoWUG_pUnPA,2950
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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=
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py,sha256=m-EhqHtY0_VC9Mzr4czjl2USnoAUUVNttfEug9eSMJw,74729
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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/core/reusable/dielectric_tensor_component.py,sha256=_rr6oeTSxUp9iIwaDNt84oeu32_EMXB2vb-MeuxosjY,623
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mat3ra/esse/models/core/reusable/frequency_function_matrix.py,sha256=I4B-ukMJ_aGpP_PHDd63bW8Jav1mreGeMiLqtrElIno,429
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mat3ra/esse/models/core/reusable/object_storage_container_data.py,sha256=LKvflErRqZIS2U4L586Dqkb5PN5BJd0oNUp2h0B4R4Q,834
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mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py,sha256=UqwUtnC0G6qL3w8iXmX0ngsTvwKi_kMAADi97sYL71I,621
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mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py,sha256=YTXLm38THxIwLxtnQ73CByZAV2wdwQo55MPWClqy99I,613
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mat3ra/esse/models/properties_directory/structural/magnetic_moments.py,sha256=sgvKUcrr5iVhWTbalWt_-aGxUo9MFU9qLivCfmbr-nI,774
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mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=
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mat3ra/esse/models/properties_directory/structural/p_norm.py,sha256=A6EJUYY6dzGH7Uq1jTCLj42ePRPSsg7pE4dOL3bxQmA,445
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mat3ra/esse/models/properties_directory/structural/symmetry.py,sha256=aJLmfkhOBRXsJRUacU49465EEa0P_rRU8Dq8lDRFjO8,840
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mat3ra/esse/models/properties_directory/structural/volume.py,sha256=nxXXQKaknwfKp43tslUza_lpa2BPpLrrIvwoq4C1ca8,443
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mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py,sha256=KnVmYAti3CfLIds1wVM8qW_cN75VGGdWQ7Ew3VFPpSE,742
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mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py,sha256=MuMgO1Gq1285cvnjASCcFsHOD2ArcSjrV2OOWISF-M4,558
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mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=_h5SM9tWtL3ZQkHfJ39cvTgkhDgKXzGN3l1flQ7YRsc,1308
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mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py,sha256=zQi62_9dhbhFfN-iaqvzftnuYWG8-iVKmVYIDID0v8w,915
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mat3ra/esse/models/property/base.py,sha256=mb5Q1XgYt7WrFhUir0O99ufQNzhiJog0yfoqECokquA,5003
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mat3ra_esse-2025.8.6.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
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mat3ra_esse-2025.8.6.post0.dist-info/METADATA,sha256=QwT4uncTmdrL1SIWJiLaT5SMOtKcKDAlTk0A6S_9YzE,9012
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mat3ra_esse-2025.8.6.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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mat3ra_esse-2025.8.6.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
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mat3ra_esse-2025.8.6.post0.dist-info/RECORD,,
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