mat3ra-esse 2025.5.17.post0__py3-none-any.whl → 2025.5.17.post2__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Potentially problematic release.


This version of mat3ra-esse might be problematic. Click here for more details.

Files changed (84) hide show
  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/schemas.py +1 -1
  3. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +6 -6
  4. mat3ra/esse/models/coordinates_shape_enum.py +15 -0
  5. mat3ra/esse/models/core/reusable/axis_enum.py +13 -0
  6. mat3ra/esse/models/core/reusable/coordinate_conditions/base.py +21 -0
  7. mat3ra/esse/models/core/reusable/coordinate_conditions/box.py +24 -0
  8. mat3ra/esse/models/core/reusable/coordinate_conditions/cylinder.py +26 -0
  9. mat3ra/esse/models/core/reusable/coordinate_conditions/enum.py +15 -0
  10. mat3ra/esse/models/core/reusable/coordinate_conditions/plane.py +24 -0
  11. mat3ra/esse/models/core/reusable/coordinate_conditions/sphere.py +24 -0
  12. mat3ra/esse/models/core/reusable/coordinate_conditions/triangular_prism.py +27 -0
  13. mat3ra/esse/models/core/reusable/energy.py +2 -2
  14. mat3ra/esse/models/element.py +6 -6
  15. mat3ra/esse/models/material/__init__.py +14 -14
  16. mat3ra/esse/models/material/reusable/coordinate_conditions/base.py +21 -0
  17. mat3ra/esse/models/material/reusable/coordinate_conditions/box.py +24 -0
  18. mat3ra/esse/models/material/reusable/coordinate_conditions/cylinder.py +26 -0
  19. mat3ra/esse/models/material/reusable/coordinate_conditions/plane.py +24 -0
  20. mat3ra/esse/models/material/reusable/coordinate_conditions/sphere.py +24 -0
  21. mat3ra/esse/models/material/reusable/coordinate_conditions/triangular_prism.py +27 -0
  22. mat3ra/esse/models/{materials_category/defects/slab/configuration.py → material/reusable/slab/slab_configuration_with_termination.py} +195 -18
  23. mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/configuration.py → material/reusable/slab/slab_with_termination.py} +198 -23
  24. mat3ra/esse/models/material/reusable/slab/two_slabs_stack.py +618 -0
  25. mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom/base_configuration.py → material/reusable/slab_configuration_with_termination.py} +318 -24
  26. mat3ra/esse/models/material/reusable/stack/slab_configuration_with_termination.py +593 -0
  27. mat3ra/esse/models/material/reusable/stack/slab_in_stack.py +720 -0
  28. mat3ra/esse/models/material/reusable/stack/stack_of_slabs.py +737 -0
  29. mat3ra/esse/models/material/reusable/stack/stack_of_two_slabs.py +737 -0
  30. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_2d.py +25 -0
  31. mat3ra/esse/models/material/reusable/supercell/supercell_matrix_3d.py +27 -0
  32. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/adatom/configuration.py +14 -14
  33. mat3ra/esse/models/materials_category/defects/{zero_dimensional/slab → by_host/two_dimensional/layered}/configuration.py +149 -34
  34. mat3ra/esse/models/materials_category/defects/by_host/two_dimensional/{configuration.py → point/configuration.py} +19 -15
  35. mat3ra/esse/models/materials_category/defects/configuration.py +18 -14
  36. mat3ra/esse/models/materials_category/defects/one_dimensional/terrace/configuration.py +157 -19
  37. mat3ra/esse/models/materials_category/defects/two_dimensional/{slab_grain_boundary → grain_boundary_plane}/configuration.py +499 -404
  38. mat3ra/esse/models/materials_category/defects/two_dimensional/island/condition_json.py +28 -0
  39. mat3ra/esse/models/materials_category/defects/two_dimensional/island/configuration.py +163 -48
  40. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/pair/__init__.py +3 -0
  41. mat3ra/esse/models/materials_category/defects/zero_dimensional/complex/{pair.py → pair/configuration.py} +137 -133
  42. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/configuration.py +14 -14
  43. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/interstitial/configuration.py +14 -14
  44. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/substitution/configuration.py +14 -14
  45. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/vacancy/configuration.py +14 -14
  46. mat3ra/esse/models/materials_category/multi_material/interfaces/__init__.py +3 -0
  47. mat3ra/esse/models/materials_category/multi_material/interfaces/configuration.py +737 -0
  48. mat3ra/esse/models/materials_category/single_material/two_dimensional/slab/configuration.py +17 -21
  49. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  50. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  51. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  52. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  53. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  54. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  55. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  56. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  57. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  58. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  59. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  60. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  61. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  62. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  63. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  64. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  65. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  66. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/METADATA +1 -1
  67. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/RECORD +77 -58
  68. mat3ra/esse/models/materials_category/defects/enums/atom_placement_method.py +0 -22
  69. mat3ra/esse/models/materials_category/defects/enums/complex_defect_type.py +0 -18
  70. mat3ra/esse/models/materials_category/defects/enums/coordinates_shape.py +0 -21
  71. mat3ra/esse/models/materials_category/defects/enums/slab_defect_type.py +0 -19
  72. mat3ra/esse/models/materials_category/defects/enums.py +0 -13
  73. mat3ra/esse/models/materials_category/defects/zero_dimensional/defect_pair/configuration.py +0 -1026
  74. mat3ra/esse/models/materials_category/defects/zero_dimensional/point/base_configuration.py +0 -30
  75. /mat3ra/esse/models/{materials_category/defects/by_host/two_dimensional → core/reusable/coordinate_conditions}/__init__.py +0 -0
  76. /mat3ra/esse/models/{materials_category/defects/slab → material/reusable/coordinate_conditions}/__init__.py +0 -0
  77. /mat3ra/esse/models/{materials_category/defects/two_dimensional/slab_grain_boundary → material/reusable/stack}/__init__.py +0 -0
  78. /mat3ra/esse/models/{materials_category/defects/zero_dimensional/adatom → material/reusable/supercell}/__init__.py +0 -0
  79. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/complex → by_host/two_dimensional/layered}/__init__.py +0 -0
  80. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/defect_pair → by_host/two_dimensional/point}/__init__.py +0 -0
  81. /mat3ra/esse/models/materials_category/defects/{zero_dimensional/slab → two_dimensional/grain_boundary_plane}/__init__.py +0 -0
  82. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/WHEEL +0 -0
  83. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/licenses/LICENSE.md +0 -0
  84. {mat3ra_esse-2025.5.17.post0.dist-info → mat3ra_esse-2025.5.17.post2.dist-info}/top_level.txt +0 -0
@@ -252,13 +252,13 @@ class Value(Enum):
252
252
  Og = "Og"
253
253
 
254
254
 
255
- class Value15(Enum):
255
+ class Value25(Enum):
256
256
  X = "X"
257
257
  Vac = "Vac"
258
258
 
259
259
 
260
260
  class AtomicElementSchema(BaseModel):
261
- value: Union[Value, Value15]
261
+ value: Union[Value, Value25]
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 Name32(Enum):
409
+ class Name72(Enum):
410
410
  density = "density"
411
411
 
412
412
 
413
- class Units19(Enum):
413
+ class Units34(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[Units19] = None
419
+ units: Optional[Units34] = None
420
420
  value: float
421
421
 
422
422
 
423
- class Units20(Enum):
423
+ class Units35(Enum):
424
424
  angstrom = "angstrom"
425
425
 
426
426
 
427
427
  class ScalarSchema(BaseModel):
428
- units: Optional[Units20] = None
428
+ units: Optional[Units35] = None
429
429
  value: float
430
430
 
431
431
 
432
- class Name33(Enum):
432
+ class Name73(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 Name34(Enum):
452
+ class Name74(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 Name35(Enum):
465
+ class Name75(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 Name36(Enum):
478
+ class Name76(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 Name37(Enum):
487
+ class Name77(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 Name38(Enum):
566
+ class Name78(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: Name38
579
+ name: Name78
580
580
  """
581
581
  Name of the consistency check that is performed, which is listed in an enum.
582
582
  """
@@ -252,13 +252,13 @@ class Value(Enum):
252
252
  Og = "Og"
253
253
 
254
254
 
255
- class Value17(Enum):
255
+ class Value27(Enum):
256
256
  X = "X"
257
257
  Vac = "Vac"
258
258
 
259
259
 
260
260
  class AtomicElementSchema(BaseModel):
261
- value: Union[Value, Value17]
261
+ value: Union[Value, Value27]
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 Name40(Enum):
409
+ class Name80(Enum):
410
410
  density = "density"
411
411
 
412
412
 
413
- class Units22(Enum):
413
+ class Units37(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[Units22] = None
419
+ units: Optional[Units37] = None
420
420
  value: float
421
421
 
422
422
 
423
- class Units23(Enum):
423
+ class Units38(Enum):
424
424
  angstrom = "angstrom"
425
425
 
426
426
 
427
427
  class ScalarSchema(BaseModel):
428
- units: Optional[Units23] = None
428
+ units: Optional[Units38] = None
429
429
  value: float
430
430
 
431
431
 
432
- class Name41(Enum):
432
+ class Name81(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 Name42(Enum):
452
+ class Name82(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 Name43(Enum):
465
+ class Name83(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 Name44(Enum):
478
+ class Name84(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 Name45(Enum):
487
+ class Name85(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 Name46(Enum):
566
+ class Name86(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: Name46
579
+ name: Name86
580
580
  """
581
581
  Name of the consistency check that is performed, which is listed in an enum.
582
582
  """
@@ -252,13 +252,13 @@ class Value(Enum):
252
252
  Og = "Og"
253
253
 
254
254
 
255
- class Value21(Enum):
255
+ class Value31(Enum):
256
256
  X = "X"
257
257
  Vac = "Vac"
258
258
 
259
259
 
260
260
  class AtomicElementSchema(BaseModel):
261
- value: Union[Value, Value21]
261
+ value: Union[Value, Value31]
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 Name56(Enum):
409
+ class Name96(Enum):
410
410
  density = "density"
411
411
 
412
412
 
413
- class Units28(Enum):
413
+ class Units43(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[Units28] = None
419
+ units: Optional[Units43] = None
420
420
  value: float
421
421
 
422
422
 
423
- class Units29(Enum):
423
+ class Units44(Enum):
424
424
  angstrom = "angstrom"
425
425
 
426
426
 
427
427
  class ScalarSchema(BaseModel):
428
- units: Optional[Units29] = None
428
+ units: Optional[Units44] = None
429
429
  value: float
430
430
 
431
431
 
432
- class Name57(Enum):
432
+ class Name97(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 Name58(Enum):
452
+ class Name98(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 Name59(Enum):
465
+ class Name99(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 Name60(Enum):
478
+ class Name100(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 Name61(Enum):
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 Name62(Enum):
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: Name62
579
+ name: Name102
580
580
  """
581
581
  Name of the consistency check that is performed, which is listed in an enum.
582
582
  """
@@ -252,13 +252,13 @@ class Value(Enum):
252
252
  Og = "Og"
253
253
 
254
254
 
255
- class Value19(Enum):
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, Value19]
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 Name48(Enum):
409
+ class Name88(Enum):
410
410
  density = "density"
411
411
 
412
412
 
413
- class Units25(Enum):
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[Units25] = None
419
+ units: Optional[Units40] = None
420
420
  value: float
421
421
 
422
422
 
423
- class Units26(Enum):
423
+ class Units41(Enum):
424
424
  angstrom = "angstrom"
425
425
 
426
426
 
427
427
  class ScalarSchema(BaseModel):
428
- units: Optional[Units26] = None
428
+ units: Optional[Units41] = None
429
429
  value: float
430
430
 
431
431
 
432
- class Name49(Enum):
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 Name50(Enum):
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 Name51(Enum):
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 Name52(Enum):
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 Name53(Enum):
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 Name54(Enum):
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: Name54
579
+ name: Name94
580
580
  """
581
581
  Name of the consistency check that is performed, which is listed in an enum.
582
582
  """
@@ -0,0 +1,3 @@
1
+ # generated by datamodel-codegen:
2
+ # filename: schema
3
+ # version: 0.28.5