mat3ra-esse 2025.8.9.post0__py3-none-any.whl → 2025.8.20.post0__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 (56) hide show
  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/schemas.py +1 -1
  3. mat3ra/esse/models/core/reference/__init__.py +5 -5
  4. mat3ra/esse/models/core/reference/experiment/__init__.py +2 -2
  5. mat3ra/esse/models/job/__init__.py +21 -21
  6. mat3ra/esse/models/material/__init__.py +8 -8
  7. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +17 -17
  8. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +17 -17
  9. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +8 -8
  10. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +8 -8
  11. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +26 -26
  12. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +17 -17
  13. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +17 -17
  14. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +17 -17
  15. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +8 -8
  16. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +8 -8
  17. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +8 -8
  18. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +8 -8
  19. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +8 -8
  20. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +8 -8
  21. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +26 -26
  22. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +8 -8
  23. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
  24. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  25. mat3ra/esse/models/property/meta.py +2 -2
  26. mat3ra/esse/models/property/raw.py +2 -2
  27. mat3ra/esse/models/property/source.py +2 -2
  28. mat3ra/esse/models/software/template.py +2 -1
  29. mat3ra/esse/models/software_directory/modeling/unit/execution.py +1 -1
  30. mat3ra/esse/models/software_directory/scripting/unit/execution.py +1 -1
  31. mat3ra/esse/models/workflow/__init__.py +19 -19
  32. mat3ra/esse/models/workflow/subworkflow/__init__.py +6 -6
  33. mat3ra/esse/models/workflow/subworkflow/unit.py +6 -6
  34. mat3ra/esse/models/workflow/unit/__init__.py +8 -8
  35. mat3ra/esse/models/workflow/unit/input/_input.py +1 -1
  36. mat3ra/esse/models/workflow/unit/input/_inputItem.py +3 -1
  37. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/METADATA +1 -1
  38. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/RECORD +41 -56
  39. mat3ra/esse/models/software_directory/ml/__init__.py +0 -3
  40. mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
  41. mat3ra/esse/models/software_directory/ml/unit/__init__.py +0 -3
  42. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
  43. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
  44. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
  45. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
  46. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
  47. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
  48. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
  49. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
  50. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
  51. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
  52. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
  53. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
  54. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/WHEEL +0 -0
  55. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/licenses/LICENSE.md +0 -0
  56. {mat3ra_esse-2025.8.9.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/top_level.txt +0 -0
@@ -222,7 +222,7 @@ class DataIOUnitSchema(BaseModel):
222
222
  statusTrack: Optional[List[StatusTrackItem]] = None
223
223
 
224
224
 
225
- class Type107(Enum):
225
+ class Type92(Enum):
226
226
  reduce = "reduce"
227
227
 
228
228
 
@@ -319,7 +319,7 @@ class ReduceUnitSchema(BaseModel):
319
319
  statusTrack: Optional[List[StatusTrackItem]] = None
320
320
 
321
321
 
322
- class Type108(Enum):
322
+ class Type93(Enum):
323
323
  condition = "condition"
324
324
 
325
325
 
@@ -432,7 +432,7 @@ class ConditionUnitSchema(BaseModel):
432
432
  statusTrack: Optional[List[StatusTrackItem]] = None
433
433
 
434
434
 
435
- class Type109(Enum):
435
+ class Type94(Enum):
436
436
  assertion = "assertion"
437
437
 
438
438
 
@@ -518,7 +518,7 @@ class AssertionUnitSchema(BaseModel):
518
518
  statusTrack: Optional[List[StatusTrackItem]] = None
519
519
 
520
520
 
521
- class Type110(Enum):
521
+ class Type95(Enum):
522
522
  execution = "execution"
523
523
 
524
524
 
@@ -773,7 +773,7 @@ class ExecutionUnitSchemaBase(BaseModel):
773
773
  statusTrack: Optional[List[StatusTrackItem]] = None
774
774
 
775
775
 
776
- class Type111(Enum):
776
+ class Type96(Enum):
777
777
  assignment = "assignment"
778
778
 
779
779
 
@@ -864,7 +864,7 @@ class AssignmentUnitSchema(BaseModel):
864
864
  scope: Optional[str] = None
865
865
 
866
866
 
867
- class Type112(Enum):
867
+ class Type97(Enum):
868
868
  processing = "processing"
869
869
 
870
870
 
@@ -1192,7 +1192,7 @@ class Subworkflow(BaseModel):
1192
1192
  """
1193
1193
 
1194
1194
 
1195
- class Type113(Enum):
1195
+ class Type98(Enum):
1196
1196
  io = "io"
1197
1197
 
1198
1198
 
@@ -1326,7 +1326,7 @@ class DataIOUnitSchema7(BaseModel):
1326
1326
  statusTrack: Optional[List[StatusTrackItem]] = None
1327
1327
 
1328
1328
 
1329
- class Type114(Enum):
1329
+ class Type99(Enum):
1330
1330
  reduce = "reduce"
1331
1331
 
1332
1332
 
@@ -1412,7 +1412,7 @@ class ReduceUnitSchema7(BaseModel):
1412
1412
  statusTrack: Optional[List[StatusTrackItem]] = None
1413
1413
 
1414
1414
 
1415
- class Type115(Enum):
1415
+ class Type100(Enum):
1416
1416
  condition = "condition"
1417
1417
 
1418
1418
 
@@ -1514,7 +1514,7 @@ class ConditionUnitSchema7(BaseModel):
1514
1514
  statusTrack: Optional[List[StatusTrackItem]] = None
1515
1515
 
1516
1516
 
1517
- class Type116(Enum):
1517
+ class Type101(Enum):
1518
1518
  assertion = "assertion"
1519
1519
 
1520
1520
 
@@ -1600,11 +1600,11 @@ class AssertionUnitSchema7(BaseModel):
1600
1600
  statusTrack: Optional[List[StatusTrackItem]] = None
1601
1601
 
1602
1602
 
1603
- class Type117(Enum):
1603
+ class Type102(Enum):
1604
1604
  execution = "execution"
1605
1605
 
1606
1606
 
1607
- class ExecutableSchema18(BaseModel):
1607
+ class ExecutableSchema10(BaseModel):
1608
1608
  name: str
1609
1609
  """
1610
1610
  The name of the executable. e.g. pw.x
@@ -1652,7 +1652,7 @@ class ExecutableSchema18(BaseModel):
1652
1652
  """
1653
1653
 
1654
1654
 
1655
- class FlavorSchema18(BaseModel):
1655
+ class FlavorSchema10(BaseModel):
1656
1656
  executableId: Optional[str] = None
1657
1657
  """
1658
1658
  _id of the executable this flavor belongs to
@@ -1720,8 +1720,8 @@ class ExecutionUnitSchemaBase7(BaseModel):
1720
1720
  type of the unit
1721
1721
  """
1722
1722
  application: ApplicationSchemaBase = Field(..., title="application schema (base)")
1723
- executable: Optional[ExecutableSchema18] = Field(None, title="executable schema")
1724
- flavor: Optional[FlavorSchema18] = Field(None, title="flavor schema")
1723
+ executable: Optional[ExecutableSchema10] = Field(None, title="executable schema")
1724
+ flavor: Optional[FlavorSchema10] = Field(None, title="flavor schema")
1725
1725
  input: Any
1726
1726
  """
1727
1727
  unit input (type to be specified by the application's execution unit)
@@ -1792,7 +1792,7 @@ class ExecutionUnitSchemaBase7(BaseModel):
1792
1792
  statusTrack: Optional[List[StatusTrackItem]] = None
1793
1793
 
1794
1794
 
1795
- class Type118(Enum):
1795
+ class Type103(Enum):
1796
1796
  assignment = "assignment"
1797
1797
 
1798
1798
 
@@ -1883,7 +1883,7 @@ class AssignmentUnitSchema7(BaseModel):
1883
1883
  scope: Optional[str] = None
1884
1884
 
1885
1885
 
1886
- class Type119(Enum):
1886
+ class Type104(Enum):
1887
1887
  processing = "processing"
1888
1888
 
1889
1889
 
@@ -1973,7 +1973,7 @@ class ProcessingUnitSchema7(BaseModel):
1973
1973
  statusTrack: Optional[List[StatusTrackItem]] = None
1974
1974
 
1975
1975
 
1976
- class Type120(Enum):
1976
+ class Type105(Enum):
1977
1977
  map = "map"
1978
1978
 
1979
1979
 
@@ -2079,7 +2079,7 @@ class MapUnitSchema(BaseModel):
2079
2079
  statusTrack: Optional[List[StatusTrackItem]] = None
2080
2080
 
2081
2081
 
2082
- class Type121(Enum):
2082
+ class Type106(Enum):
2083
2083
  subworkflow = "subworkflow"
2084
2084
 
2085
2085
 
@@ -222,7 +222,7 @@ class DataIOUnitSchema(BaseModel):
222
222
  statusTrack: Optional[List[StatusTrackItem]] = None
223
223
 
224
224
 
225
- class Type80(Enum):
225
+ class Type66(Enum):
226
226
  reduce = "reduce"
227
227
 
228
228
 
@@ -319,7 +319,7 @@ class ReduceUnitSchema(BaseModel):
319
319
  statusTrack: Optional[List[StatusTrackItem]] = None
320
320
 
321
321
 
322
- class Type81(Enum):
322
+ class Type67(Enum):
323
323
  condition = "condition"
324
324
 
325
325
 
@@ -432,7 +432,7 @@ class ConditionUnitSchema(BaseModel):
432
432
  statusTrack: Optional[List[StatusTrackItem]] = None
433
433
 
434
434
 
435
- class Type82(Enum):
435
+ class Type68(Enum):
436
436
  assertion = "assertion"
437
437
 
438
438
 
@@ -518,7 +518,7 @@ class AssertionUnitSchema(BaseModel):
518
518
  statusTrack: Optional[List[StatusTrackItem]] = None
519
519
 
520
520
 
521
- class Type83(Enum):
521
+ class Type69(Enum):
522
522
  execution = "execution"
523
523
 
524
524
 
@@ -773,7 +773,7 @@ class ExecutionUnitSchemaBase(BaseModel):
773
773
  statusTrack: Optional[List[StatusTrackItem]] = None
774
774
 
775
775
 
776
- class Type84(Enum):
776
+ class Type70(Enum):
777
777
  assignment = "assignment"
778
778
 
779
779
 
@@ -864,7 +864,7 @@ class AssignmentUnitSchema(BaseModel):
864
864
  scope: Optional[str] = None
865
865
 
866
866
 
867
- class Type85(Enum):
867
+ class Type71(Enum):
868
868
  processing = "processing"
869
869
 
870
870
 
@@ -222,7 +222,7 @@ class DataIOUnitSchema(BaseModel):
222
222
  statusTrack: Optional[List[StatusTrackItem]] = None
223
223
 
224
224
 
225
- class Type98(Enum):
225
+ class Type83(Enum):
226
226
  reduce = "reduce"
227
227
 
228
228
 
@@ -319,7 +319,7 @@ class ReduceUnitSchema(BaseModel):
319
319
  statusTrack: Optional[List[StatusTrackItem]] = None
320
320
 
321
321
 
322
- class Type99(Enum):
322
+ class Type84(Enum):
323
323
  condition = "condition"
324
324
 
325
325
 
@@ -432,7 +432,7 @@ class ConditionUnitSchema(BaseModel):
432
432
  statusTrack: Optional[List[StatusTrackItem]] = None
433
433
 
434
434
 
435
- class Type100(Enum):
435
+ class Type85(Enum):
436
436
  assertion = "assertion"
437
437
 
438
438
 
@@ -518,7 +518,7 @@ class AssertionUnitSchema(BaseModel):
518
518
  statusTrack: Optional[List[StatusTrackItem]] = None
519
519
 
520
520
 
521
- class Type101(Enum):
521
+ class Type86(Enum):
522
522
  execution = "execution"
523
523
 
524
524
 
@@ -773,7 +773,7 @@ class ExecutionUnitSchemaBase(BaseModel):
773
773
  statusTrack: Optional[List[StatusTrackItem]] = None
774
774
 
775
775
 
776
- class Type102(Enum):
776
+ class Type87(Enum):
777
777
  assignment = "assignment"
778
778
 
779
779
 
@@ -864,7 +864,7 @@ class AssignmentUnitSchema(BaseModel):
864
864
  scope: Optional[str] = None
865
865
 
866
866
 
867
- class Type103(Enum):
867
+ class Type88(Enum):
868
868
  processing = "processing"
869
869
 
870
870
 
@@ -222,7 +222,7 @@ class DataIOUnitSchema(BaseModel):
222
222
  statusTrack: Optional[List[StatusTrackItem]] = None
223
223
 
224
224
 
225
- class Type89(Enum):
225
+ class Type74(Enum):
226
226
  reduce = "reduce"
227
227
 
228
228
 
@@ -319,7 +319,7 @@ class ReduceUnitSchema(BaseModel):
319
319
  statusTrack: Optional[List[StatusTrackItem]] = None
320
320
 
321
321
 
322
- class Type90(Enum):
322
+ class Type75(Enum):
323
323
  condition = "condition"
324
324
 
325
325
 
@@ -432,7 +432,7 @@ class ConditionUnitSchema(BaseModel):
432
432
  statusTrack: Optional[List[StatusTrackItem]] = None
433
433
 
434
434
 
435
- class Type91(Enum):
435
+ class Type76(Enum):
436
436
  assertion = "assertion"
437
437
 
438
438
 
@@ -518,7 +518,7 @@ class AssertionUnitSchema(BaseModel):
518
518
  statusTrack: Optional[List[StatusTrackItem]] = None
519
519
 
520
520
 
521
- class Type92(Enum):
521
+ class Type77(Enum):
522
522
  execution = "execution"
523
523
 
524
524
 
@@ -773,7 +773,7 @@ class ExecutionUnitSchemaBase(BaseModel):
773
773
  statusTrack: Optional[List[StatusTrackItem]] = None
774
774
 
775
775
 
776
- class Type93(Enum):
776
+ class Type78(Enum):
777
777
  assignment = "assignment"
778
778
 
779
779
 
@@ -864,7 +864,7 @@ class AssignmentUnitSchema(BaseModel):
864
864
  scope: Optional[str] = None
865
865
 
866
866
 
867
- class Type94(Enum):
867
+ class Type79(Enum):
868
868
  processing = "processing"
869
869
 
870
870
 
@@ -954,7 +954,7 @@ class ProcessingUnitSchema(BaseModel):
954
954
  statusTrack: Optional[List[StatusTrackItem]] = None
955
955
 
956
956
 
957
- class Type95(Enum):
957
+ class Type80(Enum):
958
958
  map = "map"
959
959
 
960
960
 
@@ -1060,7 +1060,7 @@ class MapUnitSchema(BaseModel):
1060
1060
  statusTrack: Optional[List[StatusTrackItem]] = None
1061
1061
 
1062
1062
 
1063
- class Type96(Enum):
1063
+ class Type81(Enum):
1064
1064
  subworkflow = "subworkflow"
1065
1065
 
1066
1066
 
@@ -18,7 +18,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
18
18
  """
19
19
  Content of the input file. e.g. &CONTROL calculation='scf' ...
20
20
  """
21
- rendered: str
21
+ rendered: Optional[str] = None
22
22
  """
23
23
  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
24
24
  """
@@ -4,6 +4,8 @@
4
4
 
5
5
  from __future__ import annotations
6
6
 
7
+ from typing import Optional
8
+
7
9
  from pydantic import BaseModel
8
10
 
9
11
 
@@ -16,7 +18,7 @@ class ExecutionUnitInputItemSchemaForPhysicsBasedSimulationEngines(BaseModel):
16
18
  """
17
19
  Content of the input file. e.g. &CONTROL calculation='scf' ...
18
20
  """
19
- rendered: str
21
+ rendered: Optional[str] = None
20
22
  """
21
23
  Rendered content of the input file. e.g. &CONTROL calculation='scf' ...
22
24
  """
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: mat3ra-esse
3
- Version: 2025.8.9.post0
3
+ Version: 2025.8.20.post0
4
4
  Summary: Excellent Source of Schemas and Examples.
5
5
  Author-email: "Exabyte Inc." <info@mat3ra.com>
6
6
  License: # LICENSE
@@ -2,9 +2,9 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
2
2
  mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
3
3
  mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
4
4
  mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
5
- mat3ra/esse/data/examples.py,sha256=4RnMfttGXa_mRh7w5KHZS8RDpI2dIXPSGdQyWPLnbrY,145664
5
+ mat3ra/esse/data/examples.py,sha256=B2XyP89-7LPTjCKm4s9K1IHVVwaqQZ2f6sXUTo0-tKY,142761
6
6
  mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
7
- mat3ra/esse/data/schemas.py,sha256=Ik2Um9fo4eXPbOZXwHevcqUV3dFh2DXPRaXYzwHS-ps,3191685
7
+ mat3ra/esse/data/schemas.py,sha256=_jAW3t5ObdQRrRLfcdtq-mhhacqBvsNBOPSYOnS9G_k,3000787
8
8
  mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
9
9
  mat3ra/esse/models/element.py,sha256=xuuFQRP6wE4SFXggipRsAexGPo10DorQqoWUG_pUnPA,2950
10
10
  mat3ra/esse/models/project.py,sha256=fqUckRBLyCzVc_77-EtQUg_zFDV_zTYfnLmOoE77zPE,1148
@@ -61,9 +61,9 @@ mat3ra/esse/models/core/primitive/linked_list/base_node.py,sha256=tMndAwOtK_q1yX
61
61
  mat3ra/esse/models/core/primitive/linked_list/named_node.py,sha256=j2Lxpfxw9xyZqLwWOavYys_3mkwIE11_xjLh_zEVkAs,642
62
62
  mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py,sha256=nc9jRIgAsY5yZMhxwCuoA6ga9N7DVJKN3CpOXsfSCaA,855
63
63
  mat3ra/esse/models/core/primitive/linked_list/node_with_type.py,sha256=9eq7NEjUHxdHxVMv2Ddda0D8b--fHuEvELZK6QHbi28,614
64
- mat3ra/esse/models/core/reference/__init__.py,sha256=AxiJT5og73tLMzoHRNN4UC9FxCxbrv2MVWBF3XTRvQU,6436
64
+ mat3ra/esse/models/core/reference/__init__.py,sha256=3L3QKssmECoXOu0JHhSinrW-3Wf0oZfod2yTguuvwXc,6436
65
65
  mat3ra/esse/models/core/reference/exabyte.py,sha256=6nHPBWI3GpsQq5NAODeTnE67LM76rZAs-c800gu_xfs,486
66
- mat3ra/esse/models/core/reference/experiment/__init__.py,sha256=Bo68jhINrrrsFxvogG9Y4z1H62nMsk7FDJdyr3TiKMo,3476
66
+ mat3ra/esse/models/core/reference/experiment/__init__.py,sha256=IEMhCo4Ae2r6dA2-ziQLJAWcy4qrC3braENi3Fuadq4,3476
67
67
  mat3ra/esse/models/core/reference/experiment/condition.py,sha256=bZyiij_gBzLtlbCu3oAn3Skg_ZZXxhDZ4lg5v9siwIs,544
68
68
  mat3ra/esse/models/core/reference/experiment/location.py,sha256=5Kq6nceyVXAo09X-fpyDM0i2EfcqJbUKQwr8FAaINdo,332
69
69
  mat3ra/esse/models/core/reference/literature/__init__.py,sha256=SA4aLHkvP05ulEbbEUoy4lFHOh0uWP1MrrQTpifU8uw,2290
@@ -117,10 +117,10 @@ mat3ra/esse/models/in_memory_entity/named.py,sha256=WtheTd6YeAfv_MA-hMu42B2Y0ev3
117
117
  mat3ra/esse/models/in_memory_entity/named_defaultable.py,sha256=bgydOU25QtBQvM28z6t30rBptbhWYu7vW0EISwxvRkc,758
118
118
  mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py,sha256=UUTNYPI9rhlxZvqz0vkpf7Tq_dvt5dl0qi4DEHr0Ljw,839
119
119
  mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py,sha256=g7MEuIogvwz7m1PxZO3Ded7QLkBaseXcVOYaO0aga48,1447
120
- mat3ra/esse/models/job/__init__.py,sha256=B-DqAodIR7lA0ETj6CqwKgHr342FdZfV-8n_sMnyUpI,65077
120
+ mat3ra/esse/models/job/__init__.py,sha256=sExlBunpvePI0xofcfrCu7Syz9dUT3eLDWOjqSce7qg,65073
121
121
  mat3ra/esse/models/job/base.py,sha256=QZzYedxsoGbqQvIgLhBsCQDWvTlTgXM64-Jcy-Z4umc,8088
122
122
  mat3ra/esse/models/job/compute.py,sha256=strKlGY8VnnnFij3KxxZr2Hozf2_zhujhTb4cQxP5KU,5501
123
- mat3ra/esse/models/material/__init__.py,sha256=ZMAUxmfDM0DSDb4cMbOYmGG6DVfFhqvSCkUKH_oLP2A,11687
123
+ mat3ra/esse/models/material/__init__.py,sha256=IN_1DXVSsKEcWgvD-5QJdhv5cKcLvLznBj3MXplr7ZM,11687
124
124
  mat3ra/esse/models/material/consistency_check.py,sha256=6fF96LF_xOwT4k47Ez3ADx3-yVnREgwY95N5aA12o0c,934
125
125
  mat3ra/esse/models/material/conventional.py,sha256=y6PGJsMs4ktea-q9LGZnRIYscFjfWjdZFmeyehAJdBE,303
126
126
  mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -139,16 +139,16 @@ mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terra
139
139
  mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py,sha256=_lF5NfL0tNDigV8C7Lzxj7BAwFCa61q0UDzG7IHqkC0,66946
140
140
  mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
141
141
  mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py,sha256=I3pZiB4ivSxKo_8_VkOOmGk_GcKe-Q4bJSUfgd6JTHE,12135
142
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py,sha256=agQO-24UY_HExqjbcIb9JrnTT9baoDDEem9NxTCZpCs,23526
143
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py,sha256=Tui0-ovc6sNreBiLvQoD7Ndz44zHLIurK_QZ3T4tGfQ,23532
144
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py,sha256=_d2DG1JVPDCjsKvOpQhH0axhWDp9BR06K62mJ5r8ReQ,12365
142
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py,sha256=G7FhpSyBjaSrKTFubFG7u_9GWoOGruF-5NyaZp2ONUE,23526
143
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py,sha256=-Ybk2hibJVJ-XSWc8CAo7YHUnCfnTRqdNLRUUfM2_Qs,23532
144
+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py,sha256=Zz_v_zqqoqO4gwW4bLXHWudfz9cjonG7bsdapDVjKoo,12365
145
145
  mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
146
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py,sha256=_c4rgXKiN8vtiPBDCq2I0QSo92vHWNkx3ctC7NeePa4,11753
146
+ mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py,sha256=zKuVeOHWvwS_NjKBrfS83iM7FVU5HPs2Zi91EvLWgZc,11753
147
147
  mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
148
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py,sha256=LaO2IuxTr33p_gzLD45rSbS7WanbR8pByQlhTyK2Jqo,35465
149
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py,sha256=rlq44liXvAH7Nq11oCvk5Sds2FHNrJC3YANvsjWSMCM,25530
150
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py,sha256=UOTv3LoXrcQTMWZamTnJ66vLWScq-PtCqiJS2NWMEmQ,24774
151
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py,sha256=cjDaNyOtgnTxzE2hWirloJPdMYor_OB-Ur0BO8HFZhQ,25510
148
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py,sha256=ErtYO3qJettu_9W27R3rOlP1dkInRcVpQKewCt7miDQ,35465
149
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py,sha256=KeXCPwhUoUK8zCiLt03w7fUoAliagwbZ4B8QQUSgtKs,25530
150
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py,sha256=Fx7bcQczuO205d8rkP2Mk3I5rAY0wRBEs7kmc76g4Ok,24774
151
+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py,sha256=iTajPBp2zkzgZiZPnyDfln6s1rsJTweUTP_y5eR_ppk,25510
152
152
  mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
153
153
  mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py,sha256=DPYIs_ICWnjFkZlWArImG_j6l3YH1zBdHb3crQSxsaE,25469
154
154
  mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -161,14 +161,14 @@ mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensio
161
161
  mat3ra/esse/models/materials_category_components/entities/auxiliary/two_dimensional/termination.py,sha256=LE0QSArs0CTPvIQ6-osWymoeEGh7ebotWqUnFUNksII,2401
162
162
  mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
163
163
  mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py,sha256=MPGVcAYLAElkrl_dger2cywpTpPbmIRns_xD96JPmB0,12035
164
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py,sha256=7B3qYwFWhJgkNjJynlZrbkTyzq2hDSGBowLg1k0fyW4,14031
165
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py,sha256=L_jp4d7YJQ955YNmJojvasjNAvjQaPy1YGeGL7sba-E,14096
164
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py,sha256=RTDtykPGV6isRJTPwwR9oGfFBF_Gpq9unXptZwfYn4Y,14031
165
+ mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py,sha256=t3c99x6E1FKSowJV79eCdLx8akqE5dT7OOvDwW1NHyw,14096
166
166
  mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py,sha256=Eyb9jZfc6DWOM1ECkCsycHWCwFNRZ-CqXZtKQtoI8lo,34945
167
167
  mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
168
168
  mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py,sha256=PegLCC_-FHSSIPIhi3vR5LCuFZiNXB9ktjVKD03rxSs,11747
169
169
  mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/void.py,sha256=O4CSYSZkXs72ceagAbSf8Cn2qa3046ncl5874HQc5ek,2575
170
170
  mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
171
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py,sha256=m6Cp3CZSTZNR7QWZkINQWcrAdrJmVV-FdUOy66-e9hI,12187
171
+ mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py,sha256=9m_ZOU06sYG0y9tguegzY9K5W8eXQXN903dIpnrgEPo,12187
172
172
  mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
173
173
  mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/atom.py,sha256=3WX1b139aRToS55r7jWHCTETfXsMcM1CdJ2aqpnUZ_Y,1957
174
174
  mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py,sha256=HQvsRbEAvwebozf-6AvCQBsbqo_6lwMWrBOevpNPnmc,479
@@ -180,15 +180,15 @@ mat3ra/esse/models/materials_category_components/entities/reusable/one_dimension
180
180
  mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
181
181
  mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py,sha256=zb38Ca_-JqAR73Jk4WuJihNZiLmA7E34UnMcCK7ZnRM,12072
182
182
  mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/repetitions.py,sha256=t4qqfe4omBUSnrRFGgBjO15HwZtSEpNzs3GXrdHWZtw,802
183
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py,sha256=cNVCIPaN4te2J5eg0fK-FZ5ZARGMqghhkmr-5U78Lyo,12249
184
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py,sha256=p4LSIOL_sXaxpt8DfgSomS_BiFs6ryL2eJ5eSVAW1r8,12078
185
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py,sha256=HyKMyPaCyddP2__88Z7Q4w_Ew65MCTsBQLxyBJl1ptg,12199
183
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py,sha256=RXuwqdR_lwf8NpT2JE95l8YRaNpO75gSYpXmi0LN4gU,12249
184
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py,sha256=ywLJcPztxKCVPqnsBI-lYs97o7GmyaFFJNsb-UeqY2k,12078
185
+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py,sha256=kpYiKv_vlRXNaj8HOmT_iAWx6BcUUr8mQrO2TZtBak0,12199
186
186
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
187
187
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py,sha256=-HFh1fnbDB-g3ImfZPL17MFI6bp8CfCmUO13xeX3WIQ,14487
188
188
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py,sha256=03j_Oi4mKrTx5k5xu-XE3HSt9GOBh0g5cJ-OX0sDcV4,14508
189
189
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py,sha256=8fg-uAnNQZUWS2ohE0cKstoJ2mbN34jm1iXrI4FsEAs,14639
190
190
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py,sha256=JVssz7P3ceZx5MgrXKvDauCVAmeViXmQCEUV0VrIS0w,12270
191
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py,sha256=EW7CFruuiob5Tuaw-IU3m2DvgLubn-Vw9vvV86PFSY0,34747
191
+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py,sha256=0XVjgHGNe2dQY7wivg-faC5B3IZowX9RK2pl3nM2fqI,34747
192
192
  mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py,sha256=kO8vyBXFcXzMB-RH-Y5KKJHlIhj4-1pQ3447PDZxDMM,24464
193
193
  mat3ra/esse/models/materials_category_components/operations/core/combinations/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
194
194
  mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py,sha256=4IGswkEqNbfL-KM4jUG4Sb2GUWv9HwLu6onoPoQbB1I,292
@@ -196,7 +196,7 @@ mat3ra/esse/models/materials_category_components/operations/core/combinations/me
196
196
  mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py,sha256=p3pdL7qhxTKCfosOaZMw2q4OC4MkSZhEnAh0z9XcKV0,806
197
197
  mat3ra/esse/models/materials_category_components/operations/core/combinations/stack_component.py,sha256=JMxOvdKjNolVy1JHQF75bkpKDYM4iYHB058h0JmqE5c,21523
198
198
  mat3ra/esse/models/materials_category_components/operations/core/modifications/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
199
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py,sha256=Xy5XI468xs1Vd1SLsUwBYV_EnHl6LFB0t4gaE4a5XVo,12036
199
+ mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py,sha256=eTR5P3a9fKwaW3YvNv28rlpJtfNO6g_aH7UVcrG3kl0,12036
200
200
  mat3ra/esse/models/materials_category_components/operations/core/modifications/repeat.py,sha256=G0pT_vKMo3C9GnbRhGiDEJNDqbeDe_oJBl3WrnhUXEk,833
201
201
  mat3ra/esse/models/materials_category_components/operations/core/modifications/strain.py,sha256=-ofQnUtBVVf-AjO7h2Gc15qGFR6GF8P5x0s0lFkrSiw,577
202
202
  mat3ra/esse/models/method/__init__.py,sha256=KErSMWtloFyYMkQVa8lWT-fox0LgnDD3395K9aLbNNY,668
@@ -398,7 +398,7 @@ mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py,sha256=hlcW6GgS
398
398
  mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py,sha256=4_U9JxGoTN6O81IhdZU3O8QMjNLdpXTw8O-ueTvEIj8,1384
399
399
  mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py,sha256=-vSlIz6eI38cijkRYXCoCP5L55f9zM9Z3VLICdpzbi8,1421
400
400
  mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py,sha256=dFsa5qUQo8PDiZG_tZ-DQX7YiXflvb_gcGQHm9NXmMc,758
401
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=4ViXNIYuftBbPHQoKktZusibyR9NTAX5XFjRp0Ok3rs,4464
401
+ mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py,sha256=dYKxI021huov_GyU_ynpS5uBimUawJ8Nf0kVcHwnMDc,4464
402
402
  mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py,sha256=beQQrVAHxPqRr2rA6Ky_eAfP3TKyUhfvDYSdnegPAoI,1564
403
403
  mat3ra/esse/models/properties_directory/scalar/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
404
404
  mat3ra/esse/models/properties_directory/scalar/electron_affinity.py,sha256=3cxyhBwiKEGnR9OWrjRYBH1tWyYb5GAqUMEicV8ZDnM,614
@@ -419,7 +419,7 @@ mat3ra/esse/models/properties_directory/structural/elemental_ratio.py,sha256=wgP
419
419
  mat3ra/esse/models/properties_directory/structural/inchi.py,sha256=xCi4OEhXn8ie3zzA2W8fIM3lXNMxgk75tiZYFoQs1us,366
420
420
  mat3ra/esse/models/properties_directory/structural/inchi_key.py,sha256=bxthmbu3SOeuloWXgFnIOdKtf4cokXVIP_y8Ya9Pe08,381
421
421
  mat3ra/esse/models/properties_directory/structural/magnetic_moments.py,sha256=sgvKUcrr5iVhWTbalWt_-aGxUo9MFU9qLivCfmbr-nI,774
422
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=Oo38U4yQ0BnXO0ws4k8ULzPXMFneWfBNps4IaS9LKgg,1793
422
+ mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=UJs_OwDV6Cbg9fNJcpQAGFlrQ2lRliZuU2WIb_1I0PE,1793
423
423
  mat3ra/esse/models/properties_directory/structural/p_norm.py,sha256=A6EJUYY6dzGH7Uq1jTCLj42ePRPSsg7pE4dOL3bxQmA,445
424
424
  mat3ra/esse/models/properties_directory/structural/symmetry.py,sha256=aJLmfkhOBRXsJRUacU49465EEa0P_rRU8Dq8lDRFjO8,840
425
425
  mat3ra/esse/models/properties_directory/structural/volume.py,sha256=nxXXQKaknwfKp43tslUza_lpa2BPpLrrIvwoq4C1ca8,443
@@ -454,9 +454,9 @@ mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=_h5
454
454
  mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py,sha256=zQi62_9dhbhFfN-iaqvzftnuYWG8-iVKmVYIDID0v8w,915
455
455
  mat3ra/esse/models/property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
456
456
  mat3ra/esse/models/property/base.py,sha256=mb5Q1XgYt7WrFhUir0O99ufQNzhiJog0yfoqECokquA,5003
457
- mat3ra/esse/models/property/meta.py,sha256=i2vBnAMuEmTXNS00Id73OM4SicwTwtmaM8hGJ9-Qucw,4996
458
- mat3ra/esse/models/property/raw.py,sha256=OhVfEY-876sr9QwnxuvHGzW_GBhhOcV11rLlASZu_RE,5000
459
- mat3ra/esse/models/property/source.py,sha256=lr_eBXAwQ9c_I0hQUFUe9EOg7nDEgoG3CDOnsh_lo_A,3466
457
+ mat3ra/esse/models/property/meta.py,sha256=A_di93khOkXmjVnd3M5znRBB--nohD_rgonxJFQZ8Hc,4996
458
+ mat3ra/esse/models/property/raw.py,sha256=E7O5LjIaNvm_4xDBGkAPvmnm--toESDVLlnxnQGHMCQ,5000
459
+ mat3ra/esse/models/property/source.py,sha256=967kqZEdAD3NAqFtaHiM9KI14L7Vv6xaHT5BwIVgXg4,3466
460
460
  mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
461
461
  mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py,sha256=Ri6Ljt0BIssI8U6wT-84HYlxC3NkRHPrkrAPSy0qPt8,826
462
462
  mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
@@ -469,22 +469,7 @@ mat3ra/esse/models/software/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiO
469
469
  mat3ra/esse/models/software/application.py,sha256=_GYziemq6s_Cqvra7qT-ZdT_ib168hlqA7GxRS-KLk8,1359
470
470
  mat3ra/esse/models/software/executable.py,sha256=pLG2bpGO1baoOLNY1zK1AeNueSvSnJWqEVGRHejfex8,1630
471
471
  mat3ra/esse/models/software/flavor.py,sha256=jfuIS4FACisUbagX3zvdRD16TpRnQ9eui-mLVWg1nno,2333
472
- mat3ra/esse/models/software/template.py,sha256=t-D9dRt3FzY7p452VkzWxmr0pS9gKJ8qpyO5wcctIN4,1150
473
- mat3ra/esse/models/software_directory/ml/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
474
- mat3ra/esse/models/software_directory/ml/exabyteml.py,sha256=EZsHS_b2XShzzSP6DSW1L7v2THz6FlcN2Jj2kUYWiEA,582
475
- mat3ra/esse/models/software_directory/ml/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
476
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py,sha256=7gGQWOs79aGAL91vi8qn5ZI6vDKctecOlGnI9TaO9V8,24111
477
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py,sha256=VJNDfUsCYrlJwlPE9O0-wRsTvMEivYaeOiijo2Xbqz8,7651
478
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py,sha256=lwfGvIzfWPpiMpawLr4US-bBU-D1ek7FOdV42_ZhD-U,7455
479
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py,sha256=PfSycM-GIuYM1-9TkD3eYqdDR52Li5d78uRq5txuMPw,7665
480
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
481
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py,sha256=26GSLhnlyaDWbh0buTTt-FdyXinLLVIil9_pQirw82I,7630
482
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py,sha256=fLXqMvnLHQZNvphe8wn_w4sS1iXAmTnH7k0ctO4li68,6749
483
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py,sha256=SmlsA0yfb4pla5gigrK_Yo03jgkTzwojTSxg3-gPhBs,3901
484
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py,sha256=ibzP1_EAN8-NN8sib5xpzJTNX9CWZB2yZYZd5XvHw48,3478
485
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py,sha256=MqY7yewDmOCzxRWLX6f7NdVgDrIe1rWN2sHuEQbKRjA,3821
486
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py,sha256=XpoTWHsyF0AdIA4ZlSjiG6RNKvrT1ovVbGo5Vn_xkaw,3593
487
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py,sha256=LeK-ujOT6CooxArtJBhygxyZk5Bfe2p4b8amdSA_N8E,3483
472
+ mat3ra/esse/models/software/template.py,sha256=i3kPaOabpVPGahMajLdhFc0O-umW-a-CkFAEWWHLJtE,1212
488
473
  mat3ra/esse/models/software_directory/modeling/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
489
474
  mat3ra/esse/models/software_directory/modeling/deepmd.py,sha256=-9gwjuiMwx4hET0bXLaBj9ui9xV42C7N-Ua5jN5w2Pg,1952
490
475
  mat3ra/esse/models/software_directory/modeling/nwchem.py,sha256=rOrNHaRlC7whddT_gyb-haw8J9lmFSimA_lJUYIgbQg,1815
@@ -492,13 +477,13 @@ mat3ra/esse/models/software_directory/modeling/vasp.py,sha256=nAutKdGw4rnzzPVE5u
492
477
  mat3ra/esse/models/software_directory/modeling/espresso/__init__.py,sha256=buLYtcBmCwYAD0fUC05bRtfoeK2HAQsK04msdpDy6AI,808
493
478
  mat3ra/esse/models/software_directory/modeling/espresso/arguments.py,sha256=MVMYJEb_qQ8IkQjj3vuMBe2z0iF1BKxPzdGNRUyNIhg,2028
494
479
  mat3ra/esse/models/software_directory/modeling/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
495
- mat3ra/esse/models/software_directory/modeling/unit/execution.py,sha256=0cQbEAAwHTNIVlhuzR9-20ravimp0s4ICIa6m4ukMAE,8115
480
+ mat3ra/esse/models/software_directory/modeling/unit/execution.py,sha256=aBJ0-jYS7S0PcxIcKbFKUJKcq2ccvInkceTnqmBGeY4,8132
496
481
  mat3ra/esse/models/software_directory/scripting/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
497
482
  mat3ra/esse/models/software_directory/scripting/jupyter_lab.py,sha256=SP5FwLVFrP4ah3u1ilvGfjhJaQSUjea187qvHiSGUi4,1734
498
483
  mat3ra/esse/models/software_directory/scripting/python.py,sha256=_HxVAX-VE8FqkOFOz6rPdtgnpyiiGrwykim5sFBmRSM,2139
499
484
  mat3ra/esse/models/software_directory/scripting/shell.py,sha256=SID-msgkNSCsCVm6Ln5Zw0xMRkieOM2s0JUEOLeQak8,2051
500
485
  mat3ra/esse/models/software_directory/scripting/unit/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
501
- mat3ra/esse/models/software_directory/scripting/unit/execution.py,sha256=tSaaKxtJa0Bs7c5f0LVDtRykkQWi9kqKcvvWe_9lSDg,8084
486
+ mat3ra/esse/models/software_directory/scripting/unit/execution.py,sha256=oWxk_VRoT13oy60ciGdL-gjzy1J6jY7qpCWCTfWo8m4,8101
502
487
  mat3ra/esse/models/system/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
503
488
  mat3ra/esse/models/system/_material.py,sha256=LHmGZ_o56EHi9BfVRwRpDNzDZQOYywWl_eb4vIEZzPc,522
504
489
  mat3ra/esse/models/system/_parent_job.py,sha256=14FFwVJCaWy4EOMmRzN-qSHOpJpQYx6NbeKl7tMGzOs,510
@@ -534,13 +519,13 @@ mat3ra/esse/models/system/status.py,sha256=q1j3BgkOZtTBEVf5-S-4xMteCfpZj23OeXTvk
534
519
  mat3ra/esse/models/system/tags.py,sha256=47rtLMx0uXWXt7SgC1oo_ULTFjAKNy6e-z5dRjA6BbE,297
535
520
  mat3ra/esse/models/system/timestampable.py,sha256=K_OjETeZlGTis8AHWbUDsWfElwdUVOmgb6rd3V01B90,515
536
521
  mat3ra/esse/models/system/use_values.py,sha256=NUupiTBXAV4o0ChySaGAgxIyMvMEoqnb3MUGN1MgSo8,264
537
- mat3ra/esse/models/workflow/__init__.py,sha256=i2HF_FSGThbk7er8nnQqu0K_gfVAyjKb2SeRH1RiWRs,59874
522
+ mat3ra/esse/models/workflow/__init__.py,sha256=AE2N1cKBk4SRrN_t7mFff8yQb9bzCPf6LPNtsTduGs8,59866
538
523
  mat3ra/esse/models/workflow/base.py,sha256=7dDTOLX9JmBJlimUj8UlCrmKHWNuaOMiQpHGEuS0-IY,1252
539
524
  mat3ra/esse/models/workflow/base_flow.py,sha256=cvAa8lNFHyOyVsqs1dqE6vieRcnET_7Hn-du93BnHKA,5987
540
525
  mat3ra/esse/models/workflow/scope.py,sha256=d_JktEhzg7Ls9LN01cT9kr-Lyv0i9OKZFm6grADKQN4,319
541
- mat3ra/esse/models/workflow/subworkflow/__init__.py,sha256=hdC0W5i-zvfIiUpq5aXxeEY8oPrjIB3mSnEKCyoagMk,32059
542
- mat3ra/esse/models/workflow/subworkflow/unit.py,sha256=2-oB__x61YIyZVwgzRfnYpwyFl75L9GKMSP6-DYwiAU,25140
543
- mat3ra/esse/models/workflow/unit/__init__.py,sha256=64FEV2guDapaFsXK6vxHi3rYAF3akMrza995l1IPoa4,30179
526
+ mat3ra/esse/models/workflow/subworkflow/__init__.py,sha256=oVa_rlKPqb8KzSrnezHahyrdnO4aHngJr4q3-SL8kxY,32059
527
+ mat3ra/esse/models/workflow/subworkflow/unit.py,sha256=zdelH-rfFovjvpWTINZZV8tIzWhkAqigMs4dXFfBvwM,25136
528
+ mat3ra/esse/models/workflow/unit/__init__.py,sha256=jFjgHyqGMJOiUUaIYd0vFHuCg1bq8Rw009kGL_2d5hg,30179
544
529
  mat3ra/esse/models/workflow/unit/assertion.py,sha256=xcHjoNLKKIVThQC0E_uLX8xgcFlRocEYmJm4sXpI-kU,2808
545
530
  mat3ra/esse/models/workflow/unit/assignment.py,sha256=iq24Xmh2vNqU2iKQRkhGhckNfT_W0CQU1e_AdFbenj8,3347
546
531
  mat3ra/esse/models/workflow/unit/base.py,sha256=FRFFm07xLOwsxmD8ycG_Lc2kMHNMVnmy5oPtvUG6j_o,2589
@@ -551,8 +536,8 @@ mat3ra/esse/models/workflow/unit/processing.py,sha256=DyJe3LQ6k1CWmezkc0Vg5aB3_W
551
536
  mat3ra/esse/models/workflow/unit/reduce.py,sha256=nSu3YZOuruqwdzWxoTL8m8R5d5NIx9D3i27TqHvisW4,2992
552
537
  mat3ra/esse/models/workflow/unit/subworkflow.py,sha256=PkZFIbiW8Vhi8BTn1r8gi5f3T8GKVGK1BRCyFW9XYXE,2648
553
538
  mat3ra/esse/models/workflow/unit/input/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
554
- mat3ra/esse/models/workflow/unit/input/_input.py,sha256=E5XgVUuwtTIodyjVqfpksAym2DooMv5onyJpWqeIaLE,1302
555
- mat3ra/esse/models/workflow/unit/input/_inputItem.py,sha256=k8fVHW9kKRt8VGbBwUF22WJsF6qwUuySDsGoO4nXkqo,538
539
+ mat3ra/esse/models/workflow/unit/input/_input.py,sha256=uF1-EJ3eTOttOKlLiMI86ABg3yE3tFr2ayneWX9cRZU,1319
540
+ mat3ra/esse/models/workflow/unit/input/_inputItem.py,sha256=1U7k57TiosIR0ANCxQuKvDYW5KKNmLZ9Yn0r2pzqnMg,584
556
541
  mat3ra/esse/models/workflow/unit/input/_inputItemId.py,sha256=Fz8Nad2oYiSWv4_r_udzjTAn3klBXaM32Vx6Nx5h6mQ,555
557
542
  mat3ra/esse/models/workflow/unit/input/_inputItemScope.py,sha256=fTCCX3tnERlU7mUd24ufRor3ZEFUKyaRZ-noroZ_KF4,392
558
543
  mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py,sha256=EWese8D4VOvFbvTGxPS19Iw0RGu9uVo9r1VddFdYWnc,469
@@ -567,8 +552,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
567
552
  mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py,sha256=VouM6ETdIKTiktSTeEpP2pdHZuYHwHrir4W5TLoO_sE,354
568
553
  mat3ra/esse/models/workflow/unit/runtime/runtime_item.py,sha256=PujG7jcL8RDok9RSJiEKEB85-uGLoimVnK2k7gqyf2I,471
569
554
  mat3ra/esse/models/workflow/unit/runtime/runtime_items.py,sha256=Yi53LFKBWqx8oGA1Po38ulfSy-QaBP38VwWk45Q7ZJQ,943
570
- mat3ra_esse-2025.8.9.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
571
- mat3ra_esse-2025.8.9.post0.dist-info/METADATA,sha256=k3Q9ZsS_BEzVYqQkKja-uGUIEEyCbLqDugfnX4XAZfA,9012
572
- mat3ra_esse-2025.8.9.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
573
- mat3ra_esse-2025.8.9.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
574
- mat3ra_esse-2025.8.9.post0.dist-info/RECORD,,
555
+ mat3ra_esse-2025.8.20.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
556
+ mat3ra_esse-2025.8.20.post0.dist-info/METADATA,sha256=TXxo8AC_TN5UbKKEYgnzisBoqoCtqWvToUefKj2qHl4,9013
557
+ mat3ra_esse-2025.8.20.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
558
+ mat3ra_esse-2025.8.20.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
559
+ mat3ra_esse-2025.8.20.post0.dist-info/RECORD,,
@@ -1,3 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: schema
3
- # version: 0.28.5
@@ -1,28 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: software_directory/ml/exabyteml.json
3
- # version: 0.28.5
4
-
5
- from __future__ import annotations
6
-
7
- from enum import Enum
8
- from typing import Optional
9
-
10
- from pydantic import BaseModel
11
-
12
-
13
- class Name(Enum):
14
- exabyteml = "exabyteml"
15
-
16
-
17
- class Summary(Enum):
18
- exabyte_machine_learning_engine = "exabyte machine learning engine"
19
-
20
-
21
- class Version(Enum):
22
- field_0_2_0 = "0.2.0"
23
-
24
-
25
- class ExabyteMachineLearningEngineSchema(BaseModel):
26
- name: Optional[Name] = None
27
- summary: Optional[Summary] = None
28
- version: Optional[Version] = None
@@ -1,3 +0,0 @@
1
- # generated by datamodel-codegen:
2
- # filename: schema
3
- # version: 0.28.5