mat3ra-esse 2025.4.17.post0__py3-none-any.whl → 2025.4.22.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/db/nist_jarvis/2024_3.13/__init__.py +3 -0
- mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/atoms.py +41 -0
- mat3ra/esse/models/apse/db/nist_jarvis/2024_3.13/db_entry.py +55 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/__init__.py +3 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py +3 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_positions.py +51 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/atomic_species.py +34 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell.py +111 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell_parameters.py +36 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/control.py +169 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/electrons.py +139 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/hubbard.py +194 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py +422 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py +73 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py +841 -0
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +1990 -0
- mat3ra/esse/models/core/abstract/coordinate_3d.py +13 -0
- mat3ra/esse/models/core/abstract/kpoint.py +16 -0
- mat3ra/esse/models/core/abstract/matrix_3x3.py +17 -0
- mat3ra/esse/models/core/abstract/vector_3d.py +13 -0
- mat3ra/esse/models/core/abstract/vector_boolean_3d.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_ids.py +5 -5
- mat3ra/esse/models/core/primitive/object_with_id.py +14 -0
- mat3ra/esse/models/core/primitive/object_with_id_and_value.py +20 -0
- mat3ra/esse/models/core/reusable/atomic_scalars.py +4 -4
- mat3ra/esse/models/core/reusable/atomic_string.py +18 -0
- mat3ra/esse/models/core/reusable/atomic_vector.py +20 -0
- mat3ra/esse/models/core/reusable/atomic_vectors.py +9 -9
- mat3ra/esse/models/core/reusable/band_gap.py +8 -2
- mat3ra/esse/models/core/reusable/energy.py +2 -2
- mat3ra/esse/models/core/reusable/energy_accuracy_levels/__init__.py +3 -0
- mat3ra/esse/models/element.py +6 -6
- mat3ra/esse/models/material/__init__.py +68 -46
- mat3ra/esse/models/methods_directory/physical/psp/file/__init__.py +129 -0
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item/__init__.py +111 -0
- mat3ra/esse/models/properties_directory/derived_properties.py +10 -10
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +12 -3
- 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/stress_tensor.py +1 -1
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
- 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/atomic_forces.py +8 -8
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +38 -16
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraint.py +20 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +11 -14
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +33 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +10 -4
- mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +16 -27
- mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +6 -7
- mat3ra/esse/models/properties_directory/structural/basis/atomic_elements.py +27 -0
- mat3ra/esse/models/properties_directory/structural/basis/atomic_label.py +11 -5
- mat3ra/esse/models/properties_directory/structural/basis/atomic_labels.py +27 -0
- mat3ra/esse/models/properties_directory/structural/basis/bonds.py +3 -3
- mat3ra/esse/models/properties_directory/structural/basis/units_enum.py +12 -0
- mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +16 -16
- mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +10 -11
- mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +3 -0
- mat3ra/esse/models/properties_directory/structural/lattice/units/angle_enum.py +12 -0
- mat3ra/esse/models/properties_directory/structural/lattice/units/length_enum.py +12 -0
- mat3ra/esse/models/properties_directory/structural/lattice/vectors/__init__.py +26 -0
- mat3ra/esse/models/properties_directory/structural/lattice/vectors/units_enum.py +12 -0
- mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +8 -8
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +9 -9
- mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +3 -3
- mat3ra/esse/models/properties_directory/structural/patterns/ring.py +3 -3
- mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +3 -3
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
- {mat3ra_esse-2025.4.17.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.4.17.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/RECORD +87 -49
- {mat3ra_esse-2025.4.17.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/WHEEL +1 -1
- {mat3ra_esse-2025.4.17.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.4.17.post0.dist-info → mat3ra_esse-2025.4.22.post0.dist-info}/top_level.txt +0 -0
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functional_group = "functional_group"
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class ObjectWithId(BaseModel):
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isConnector: Optional[bool] = None
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"""
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whether atom connects to atoms outside of functional group.
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integer id of this entry
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class FunctionalGroupPatternSchema(BaseModel):
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name: Optional[Name] = None
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atoms: Optional[List[ObjectWithId]] = Field(None, title="array of ids")
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whether atom connects to atoms outside of functional group.
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class RingPatternSchema(BaseModel):
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class SpecialBondPatternSchema(BaseModel):
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class Electronic(BaseModel):
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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=oiWWmz4dPg3sQp7_L1uaKkToeFVkKHTr-ujhFKM9UBY,46295
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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=cEzd9e8hfondSw3_by9-bQ6sj6IWL9iD-A2jtHp_NjE,1586982
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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=F-qqWZMB6XUB6xvsgdUdM-USLd8G96QaZwS5kwP8NAI,1331
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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=k5g-qfBm6wQDseJlnBjhd-zhxGXj851ttxbdCRQfBhE,74719
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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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/file/applications/espresso/7.2/pw.x/cell.py,sha256=Yl1_JdB611VnGKGsBkt_hgywZnUJCHHZGkSszVnHTIc,3342
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/cell_parameters.py,sha256=0l3C13vTWj2AMLXLezOYEsd4nuc7z0C5ilFr24IsVRg,1241
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/control.py,sha256=sw_Y6W3y7ftsgzkoxr_o-pofGUli1e1XXbG4wRMpnCM,8786
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/electrons.py,sha256=6FOIkBiUw0BvD6TV7HTiejTbIamEsbLN6uMXZIynrFE,4849
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/hubbard.py,sha256=e8stZcGVwnw7SO2ZNW5w09RAgHjwZxUAqBdGHk8achs,4541
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/ions.py,sha256=CH5m46RhLybNzUCwZDKMPxO8S7flgigMeHOjYgt7xNI,15280
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/k_points.py,sha256=N2fxAVS3Bt-bwIpslNqyrQb2f3mCXY_S6Uc4heCz19E,1602
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mat3ra/esse/models/apse/file/applications/espresso/7.2/pw.x/system.py,sha256=k1G0aNawyd6Y1gPWeH4tFZxpd5wNXwpQiwMQMHUEI5k,34350
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mat3ra/esse/models/core/abstract/2d_data.py,sha256=QiWkaGXriph7QwLWF3LuRddSal7fLEakNMh2DkuCNCc,426
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mat3ra/esse/models/core/abstract/_3d_vector_basis.py,sha256=ub2Gt2HJEQKIlmRv6XiK0-hQJ0lpo3RtT6yn_1vF1N8,564
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mat3ra/esse/models/core/abstract/coordinate_3d.py,sha256=9FF3YH5uQQCKH2ta4hklogqj9Zw8qWK7sR5fJPjABhg,349
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mat3ra/esse/models/core/abstract/kpoint.py,sha256=qs_3FgLXwkaCW3XyCATTcGoeB2DWAQzVMnhPt04Nvhw,404
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mat3ra/esse/models/core/abstract/matrix_3x3.py,sha256=7Ob8lg7Uq33R0dVO7XYgp4AvDyffg8UeeCW8qXzdqOQ,526
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mat3ra/esse/models/core/abstract/vector_3d.py,sha256=gty27LKhdm35AR6PjWvO8Ccq5p4eqe25At-h7-OAteI,337
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mat3ra/esse/models/core/abstract/vector_boolean_3d.py,sha256=GbByG75y034HscvSsE9tIo178Mri-ZeNFOMfZbXKjZ0,313
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mat3ra/esse/models/core/primitive/1d_data_series.py,sha256=OvoNT1ByJxgB2bjYXnjLSOKD8Eh8FJXcYr3BrvwqT5A,389
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mat3ra/esse/models/core/primitive/3d_lattice.py,sha256=3X4l2NdAWcFpMXnqS22ORjf_Ww0BmphnB3wOv13S6G8,673
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