mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.10.8.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/core/abstract/_2d_data.py +2 -2
- mat3ra/esse/models/core/abstract/_2d_plot.py +2 -6
- mat3ra/esse/models/core/primitive/_1d_data_series.py +3 -3
- mat3ra/esse/models/core/primitive/axis_3d_names_enum.py +13 -0
- mat3ra/esse/models/core/reference/__init__.py +8 -8
- mat3ra/esse/models/core/reference/exabyte.py +2 -8
- mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
- mat3ra/esse/models/core/reusable/coordinate_conditions/__init__.py +1 -78
- mat3ra/esse/models/core/reusable/coordinate_conditions/index.py +80 -0
- mat3ra/esse/models/core/reusable/hubbard_parameters.py +48 -0
- mat3ra/esse/models/core/reusable/kpoint.py +16 -0
- mat3ra/esse/models/core/reusable/repetition.py +14 -0
- mat3ra/esse/models/definitions/material.py +13 -0
- mat3ra/esse/models/element.py +10 -8
- mat3ra/esse/models/job/__init__.py +62 -62
- mat3ra/esse/models/material/__init__.py +12 -12
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +80 -80
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +80 -80
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +35 -35
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +80 -80
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +53 -53
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +53 -53
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +29 -29
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +32 -32
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +12 -12
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +12 -12
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +52 -52
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +32 -32
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +32 -32
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +32 -32
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +1151 -0
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +17 -17
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +12 -12
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +8 -8
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +52 -52
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +12 -12
- mat3ra/esse/models/methods_directory/physical/psp/__init__.py +2 -2
- mat3ra/esse/models/methods_directory/physical/psp/file.py +2 -2
- mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +2 -2
- mat3ra/esse/models/properties_directory/derived_properties.py +6 -6
- mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +1 -1
- mat3ra/esse/models/properties_directory/elemental/electronegativity.py +1 -2
- mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +3 -4
- mat3ra/esse/models/properties_directory/jupyter_notebook_endpoint.py +20 -0
- mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +4 -8
- mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +5 -9
- mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +4 -8
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +5 -8
- mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/file_content.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/final_structure.py +22 -0
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +4 -4
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +3 -4
- mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +3 -4
- mat3ra/esse/models/properties_directory/non_scalar/is_relaxed.py +22 -0
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +10 -14
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +10 -14
- mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +8 -12
- mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +8 -12
- mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +5 -7
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +64 -51
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +10 -14
- mat3ra/esse/models/properties_directory/non_scalar/workflow.py +2234 -0
- mat3ra/esse/models/properties_directory/reusable/hubbard_parameters.py +48 -0
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +1 -1
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/pressure.py +3 -4
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/total_force.py +3 -4
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +3 -3
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +3 -3
- mat3ra/esse/models/properties_directory/structural/atomic_forces.py +5 -5
- mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints_property.py +3 -3
- mat3ra/esse/models/properties_directory/structural/basis/boundary_conditions.py +30 -0
- mat3ra/esse/models/properties_directory/structural/basis/predicted_properties.py +82 -0
- mat3ra/esse/models/properties_directory/structural/lattice/units/__init__.py +23 -1
- mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +5 -5
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +5 -5
- mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/ring.py +1 -1
- mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +1 -1
- mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +6 -6
- mat3ra/esse/models/property/base.py +1492 -14
- mat3ra/esse/models/property/holder.py +3568 -0
- mat3ra/esse/models/property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e/g.py +31 -0
- mat3ra/esse/models/property/meta_holder.py +140 -0
- mat3ra/esse/models/property/proto_holder.py +86 -0
- mat3ra/esse/models/property/raw.py +27 -11
- mat3ra/esse/models/property/source.py +24 -1
- mat3ra/esse/models/workflow/__init__.py +54 -54
- mat3ra/esse/models/workflow/base_flow.py +4 -4
- mat3ra/esse/models/workflow/subworkflow/__init__.py +7 -7
- mat3ra/esse/models/workflow/subworkflow/unit.py +10 -10
- mat3ra/esse/models/workflow/unit/__init__.py +12 -12
- mat3ra/esse/models/workflow/unit/io/__init__.py +4 -4
- mat3ra/esse/models/workflow/unit/io/db.py +2 -2
- mat3ra/esse/models/workflow/unit/io/object_storage.py +1 -1
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/RECORD +122 -118
- mat3ra/esse/models/property/meta.py +0 -200
- mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
- /mat3ra/esse/models/{software_directory/ml → properties_directory/reusable}/__init__.py +0 -0
- /mat3ra/esse/models/{software_directory/ml/unit → property/meta_holder/Reusable_schema_for_energy_value_with_unit_corresponding_to_a_specific_accuracy_level__e}/__init__.py +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.10.8.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py
CHANGED
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+
class Name179(Enum):
|
|
1405
1405
|
elemental_ratio = "elemental_ratio"
|
|
1406
1406
|
|
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1407
1407
|
|
|
@@ -1414,7 +1414,7 @@ class ElementalRatio21(BaseModel):
|
|
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1414
1414
|
"""
|
|
1415
1415
|
|
|
1416
1416
|
|
|
1417
|
-
class
|
|
1417
|
+
class Name180(Enum):
|
|
1418
1418
|
p_norm = "p-norm"
|
|
1419
1419
|
|
|
1420
1420
|
|
|
@@ -1427,7 +1427,7 @@ class PNorm21(BaseModel):
|
|
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1427
1427
|
value: float
|
|
1428
1428
|
|
|
1429
1429
|
|
|
1430
|
-
class
|
|
1430
|
+
class Name181(Enum):
|
|
1431
1431
|
inchi = "inchi"
|
|
1432
1432
|
|
|
1433
1433
|
|
|
@@ -1436,7 +1436,7 @@ class InChIRepresentationSchema21(BaseModel):
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|
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1436
1436
|
value: str
|
|
1437
1437
|
|
|
1438
1438
|
|
|
1439
|
-
class
|
|
1439
|
+
class Name182(Enum):
|
|
1440
1440
|
inchi_key = "inchi_key"
|
|
1441
1441
|
|
|
1442
1442
|
|
|
@@ -1469,14 +1469,14 @@ class DerivedPropertiesSchema21(
|
|
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1469
1469
|
] = Field(..., discriminator="name")
|
|
1470
1470
|
|
|
1471
1471
|
|
|
1472
|
-
class
|
|
1472
|
+
class Name183(Enum):
|
|
1473
1473
|
default = "default"
|
|
1474
1474
|
atomsTooClose = "atomsTooClose"
|
|
1475
1475
|
atomsOverlap = "atomsOverlap"
|
|
1476
1476
|
|
|
1477
1477
|
|
|
1478
1478
|
class MaterialConsistencyCheckSchema21(BaseModel):
|
|
1479
|
-
name:
|
|
1479
|
+
name: Name183
|
|
1480
1480
|
"""
|
|
1481
1481
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
1482
1482
|
"""
|
|
@@ -1899,7 +1899,7 @@ class LatticeSchema22(BaseModel):
|
|
|
1899
1899
|
)
|
|
1900
1900
|
|
|
1901
1901
|
|
|
1902
|
-
class
|
|
1902
|
+
class Name184(Enum):
|
|
1903
1903
|
volume = "volume"
|
|
1904
1904
|
|
|
1905
1905
|
|
|
@@ -1913,7 +1913,7 @@ class VolumeSchema22(BaseModel):
|
|
|
1913
1913
|
value: float
|
|
1914
1914
|
|
|
1915
1915
|
|
|
1916
|
-
class
|
|
1916
|
+
class Name185(Enum):
|
|
1917
1917
|
density = "density"
|
|
1918
1918
|
|
|
1919
1919
|
|
|
@@ -1936,7 +1936,7 @@ class ScalarSchema23(BaseModel):
|
|
|
1936
1936
|
value: float
|
|
1937
1937
|
|
|
1938
1938
|
|
|
1939
|
-
class
|
|
1939
|
+
class Name186(Enum):
|
|
1940
1940
|
symmetry = "symmetry"
|
|
1941
1941
|
|
|
1942
1942
|
|
|
@@ -1956,7 +1956,7 @@ class SymmetrySchema22(BaseModel):
|
|
|
1956
1956
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
1957
1957
|
|
|
1958
1958
|
|
|
1959
|
-
class
|
|
1959
|
+
class Name187(Enum):
|
|
1960
1960
|
elemental_ratio = "elemental_ratio"
|
|
1961
1961
|
|
|
1962
1962
|
|
|
@@ -1969,7 +1969,7 @@ class ElementalRatio22(BaseModel):
|
|
|
1969
1969
|
"""
|
|
1970
1970
|
|
|
1971
1971
|
|
|
1972
|
-
class
|
|
1972
|
+
class Name188(Enum):
|
|
1973
1973
|
p_norm = "p-norm"
|
|
1974
1974
|
|
|
1975
1975
|
|
|
@@ -1982,7 +1982,7 @@ class PNorm22(BaseModel):
|
|
|
1982
1982
|
value: float
|
|
1983
1983
|
|
|
1984
1984
|
|
|
1985
|
-
class
|
|
1985
|
+
class Name189(Enum):
|
|
1986
1986
|
inchi = "inchi"
|
|
1987
1987
|
|
|
1988
1988
|
|
|
@@ -1991,7 +1991,7 @@ class InChIRepresentationSchema22(BaseModel):
|
|
|
1991
1991
|
value: str
|
|
1992
1992
|
|
|
1993
1993
|
|
|
1994
|
-
class
|
|
1994
|
+
class Name190(Enum):
|
|
1995
1995
|
inchi_key = "inchi_key"
|
|
1996
1996
|
|
|
1997
1997
|
|
|
@@ -2024,14 +2024,14 @@ class DerivedPropertiesSchema22(
|
|
|
2024
2024
|
] = Field(..., discriminator="name")
|
|
2025
2025
|
|
|
2026
2026
|
|
|
2027
|
-
class
|
|
2027
|
+
class Name191(Enum):
|
|
2028
2028
|
default = "default"
|
|
2029
2029
|
atomsTooClose = "atomsTooClose"
|
|
2030
2030
|
atomsOverlap = "atomsOverlap"
|
|
2031
2031
|
|
|
2032
2032
|
|
|
2033
2033
|
class MaterialConsistencyCheckSchema22(BaseModel):
|
|
2034
|
-
name:
|
|
2034
|
+
name: Name191
|
|
2035
2035
|
"""
|
|
2036
2036
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
2037
2037
|
"""
|