mat3ra-esse 2025.5.17.post1__py3-none-any.whl → 2025.5.17.post2__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/coordinates_shape_enum.py +15 -0
- mat3ra/esse/models/core/reusable/axis_enum.py +13 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/base.py +21 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/box.py +24 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +26 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py +15 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +24 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +24 -0
- mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +27 -0
- 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/reusable/coordinate_conditions/base.py +21 -0
- mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +24 -0
- mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +26 -0
- mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +24 -0
- mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +24 -0
- mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +27 -0
- mat3ra/esse/models/{materials_category/defects/by_host/two_dimensional/configuration.py → material/reusable/slab/slab_configuration_with_termination.py} +64 -25
- mat3ra/esse/models/{materials_category/defects/zero_dimensional/slab/configuration.py → material/reusable/slab/slab_with_termination.py} +191 -32
- mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/configuration.py → material/reusable/slab/two_slabs_stack.py} +223 -23
- mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/base_configuration.py → material/reusable/slab_configuration_with_termination.py} +318 -24
- mat3ra/esse/models/{materials_category/defects/slab/configuration.py → material/reusable/stack/slab_configuration_with_termination.py} +199 -18
- mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +720 -0
- mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +737 -0
- mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +737 -0
- mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +25 -0
- mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +27 -0
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/layered/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/point/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/{zero_dimensional/complex/pair.py → two_dimensional/grain_boundary_plane/configuration.py} +163 -497
- mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +28 -0
- mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +163 -48
- mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/configuration.py +130 -130
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +14 -14
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +14 -14
- mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +737 -0
- mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +17 -21
- 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-2025.5.17.post1.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/RECORD +74 -61
- mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py +0 -22
- mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py +0 -18
- mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py +0 -21
- mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py +0 -19
- mat3ra/esse/models/materials_category/defects/enums.py +0 -13
- mat3ra/esse/models/materials_category/defects/two_dimensional/slab_grain_boundary/configuration.py +0 -1105
- mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py +0 -1026
- mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py +0 -30
- mat3ra/esse/models/materials_category/defects/zero_dimensional/slab/__init__.py +0 -3
- /mat3ra/esse/models/{materials_category/defects/by_host/two_dimensional → core/reusable/coordinate_conditions}/__init__.py +0 -0
- /mat3ra/esse/models/{materials_category/defects/slab → material/reusable/coordinate_conditions}/__init__.py +0 -0
- /mat3ra/esse/models/{materials_category/defects/two_dimensional/slab_grain_boundary → material/reusable/stack}/__init__.py +0 -0
- /mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom → material/reusable/supercell}/__init__.py +0 -0
- /mat3ra/esse/models/materials_category/defects/{zero_dimensional/complex → two_dimensional/grain_boundary_plane}/__init__.py +0 -0
- /mat3ra/esse/models/materials_category/{defects/zero_dimensional/defect_pair → multi_material/interfaces}/__init__.py +0 -0
- {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.5.17.post1.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/top_level.txt +0 -0
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Vac = "Vac"
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class AtomicElementSchema(BaseModel):
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value: Union[Value, Value25]
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"""
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"""
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class Name72(Enum):
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density = "density"
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g_cm_3 = "g/cm^3"
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class DensitySchema(BaseModel):
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name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
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units: Optional[Units34] = None
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class Units35(Enum):
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angstrom = "angstrom"
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class ScalarSchema(BaseModel):
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class Name73(Enum):
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symmetry = "symmetry"
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name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
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class Name74(Enum):
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elemental_ratio = "elemental_ratio"
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class Name75(Enum):
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p_norm = "p-norm"
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mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py
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class Value27(Enum):
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name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
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class Units44(Enum):
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424
424
|
angstrom = "angstrom"
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425
425
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426
426
|
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427
427
|
class ScalarSchema(BaseModel):
|
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428
|
-
units: Optional[
|
|
428
|
+
units: Optional[Units44] = None
|
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429
429
|
value: float
|
|
430
430
|
|
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431
431
|
|
|
432
|
-
class
|
|
432
|
+
class Name97(Enum):
|
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433
433
|
symmetry = "symmetry"
|
|
434
434
|
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435
435
|
|
|
@@ -449,7 +449,7 @@ class SymmetrySchema(BaseModel):
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449
449
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
450
450
|
|
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451
451
|
|
|
452
|
-
class
|
|
452
|
+
class Name98(Enum):
|
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453
453
|
elemental_ratio = "elemental_ratio"
|
|
454
454
|
|
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455
455
|
|
|
@@ -462,7 +462,7 @@ class ElementalRatio(BaseModel):
|
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462
462
|
"""
|
|
463
463
|
|
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464
464
|
|
|
465
|
-
class
|
|
465
|
+
class Name99(Enum):
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466
466
|
p_norm = "p-norm"
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467
467
|
|
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468
468
|
|
|
@@ -475,7 +475,7 @@ class PNorm(BaseModel):
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475
475
|
value: float
|
|
476
476
|
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477
477
|
|
|
478
|
-
class
|
|
478
|
+
class Name100(Enum):
|
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479
479
|
inchi = "inchi"
|
|
480
480
|
|
|
481
481
|
|
|
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
|
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484
484
|
value: str
|
|
485
485
|
|
|
486
486
|
|
|
487
|
-
class
|
|
487
|
+
class Name101(Enum):
|
|
488
488
|
inchi_key = "inchi_key"
|
|
489
489
|
|
|
490
490
|
|
|
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
|
|
|
563
563
|
"""
|
|
564
564
|
|
|
565
565
|
|
|
566
|
-
class
|
|
566
|
+
class Name102(Enum):
|
|
567
567
|
default = "default"
|
|
568
568
|
atomsTooClose = "atomsTooClose"
|
|
569
569
|
atomsOverlap = "atomsOverlap"
|
|
@@ -576,7 +576,7 @@ class Severity(Enum):
|
|
|
576
576
|
|
|
577
577
|
|
|
578
578
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
579
|
-
name:
|
|
579
|
+
name: Name102
|
|
580
580
|
"""
|
|
581
581
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
582
582
|
"""
|
mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py
CHANGED
|
@@ -252,13 +252,13 @@ class Value(Enum):
|
|
|
252
252
|
Og = "Og"
|
|
253
253
|
|
|
254
254
|
|
|
255
|
-
class
|
|
255
|
+
class Value29(Enum):
|
|
256
256
|
X = "X"
|
|
257
257
|
Vac = "Vac"
|
|
258
258
|
|
|
259
259
|
|
|
260
260
|
class AtomicElementSchema(BaseModel):
|
|
261
|
-
value: Union[Value,
|
|
261
|
+
value: Union[Value, Value29]
|
|
262
262
|
"""
|
|
263
263
|
All elements, including extra elements
|
|
264
264
|
"""
|
|
@@ -406,30 +406,30 @@ class VolumeSchema(BaseModel):
|
|
|
406
406
|
value: float
|
|
407
407
|
|
|
408
408
|
|
|
409
|
-
class
|
|
409
|
+
class Name88(Enum):
|
|
410
410
|
density = "density"
|
|
411
411
|
|
|
412
412
|
|
|
413
|
-
class
|
|
413
|
+
class Units40(Enum):
|
|
414
414
|
g_cm_3 = "g/cm^3"
|
|
415
415
|
|
|
416
416
|
|
|
417
417
|
class DensitySchema(BaseModel):
|
|
418
418
|
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
419
|
-
units: Optional[
|
|
419
|
+
units: Optional[Units40] = None
|
|
420
420
|
value: float
|
|
421
421
|
|
|
422
422
|
|
|
423
|
-
class
|
|
423
|
+
class Units41(Enum):
|
|
424
424
|
angstrom = "angstrom"
|
|
425
425
|
|
|
426
426
|
|
|
427
427
|
class ScalarSchema(BaseModel):
|
|
428
|
-
units: Optional[
|
|
428
|
+
units: Optional[Units41] = None
|
|
429
429
|
value: float
|
|
430
430
|
|
|
431
431
|
|
|
432
|
-
class
|
|
432
|
+
class Name89(Enum):
|
|
433
433
|
symmetry = "symmetry"
|
|
434
434
|
|
|
435
435
|
|
|
@@ -449,7 +449,7 @@ class SymmetrySchema(BaseModel):
|
|
|
449
449
|
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
450
450
|
|
|
451
451
|
|
|
452
|
-
class
|
|
452
|
+
class Name90(Enum):
|
|
453
453
|
elemental_ratio = "elemental_ratio"
|
|
454
454
|
|
|
455
455
|
|
|
@@ -462,7 +462,7 @@ class ElementalRatio(BaseModel):
|
|
|
462
462
|
"""
|
|
463
463
|
|
|
464
464
|
|
|
465
|
-
class
|
|
465
|
+
class Name91(Enum):
|
|
466
466
|
p_norm = "p-norm"
|
|
467
467
|
|
|
468
468
|
|
|
@@ -475,7 +475,7 @@ class PNorm(BaseModel):
|
|
|
475
475
|
value: float
|
|
476
476
|
|
|
477
477
|
|
|
478
|
-
class
|
|
478
|
+
class Name92(Enum):
|
|
479
479
|
inchi = "inchi"
|
|
480
480
|
|
|
481
481
|
|
|
@@ -484,7 +484,7 @@ class InChIRepresentationSchema(BaseModel):
|
|
|
484
484
|
value: str
|
|
485
485
|
|
|
486
486
|
|
|
487
|
-
class
|
|
487
|
+
class Name93(Enum):
|
|
488
488
|
inchi_key = "inchi_key"
|
|
489
489
|
|
|
490
490
|
|
|
@@ -563,7 +563,7 @@ class FileSourceSchema(BaseModel):
|
|
|
563
563
|
"""
|
|
564
564
|
|
|
565
565
|
|
|
566
|
-
class
|
|
566
|
+
class Name94(Enum):
|
|
567
567
|
default = "default"
|
|
568
568
|
atomsTooClose = "atomsTooClose"
|
|
569
569
|
atomsOverlap = "atomsOverlap"
|
|
@@ -576,7 +576,7 @@ class Severity(Enum):
|
|
|
576
576
|
|
|
577
577
|
|
|
578
578
|
class MaterialConsistencyCheckSchema(BaseModel):
|
|
579
|
-
name:
|
|
579
|
+
name: Name94
|
|
580
580
|
"""
|
|
581
581
|
Name of the consistency check that is performed, which is listed in an enum.
|
|
582
582
|
"""
|