mat3ra-esse 2025.8.14.post0__py3-none-any.whl → 2025.8.20.post0__py3-none-any.whl

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  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/workflow/__init__.py +19 -19
  29. mat3ra/esse/models/workflow/subworkflow/__init__.py +6 -6
  30. mat3ra/esse/models/workflow/subworkflow/unit.py +6 -6
  31. mat3ra/esse/models/workflow/unit/__init__.py +8 -8
  32. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/METADATA +1 -1
  33. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/RECORD +36 -51
  34. mat3ra/esse/models/software_directory/ml/__init__.py +0 -3
  35. mat3ra/esse/models/software_directory/ml/exabyteml.py +0 -28
  36. mat3ra/esse/models/software_directory/ml/unit/__init__.py +0 -3
  37. mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +0 -879
  38. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +0 -3
  39. mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -293
  40. mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -293
  41. mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -286
  42. mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -297
  43. mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -276
  44. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -167
  45. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -144
  46. mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -163
  47. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -148
  48. mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -144
  49. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/WHEEL +0 -0
  50. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/licenses/LICENSE.md +0 -0
  51. {mat3ra_esse-2025.8.14.post0.dist-info → mat3ra_esse-2025.8.20.post0.dist-info}/top_level.txt +0 -0
@@ -222,7 +222,7 @@ class DataIOUnitSchema(BaseModel):
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  condition = "condition"
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  statusTrack: Optional[List[StatusTrackItem]] = None
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  assertion = "assertion"
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  execution = "execution"
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@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: mat3ra-esse
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- Version: 2025.8.14.post0
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+ Version: 2025.8.20.post0
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  Summary: Excellent Source of Schemas and Examples.
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  Author-email: "Exabyte Inc." <info@mat3ra.com>
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  License: # LICENSE
@@ -2,9 +2,9 @@ mat3ra/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  mat3ra/esse/__init__.py,sha256=nN0dOkxbOK6sWOTNr8aBGi9bQsI9sy6B2nn0UP29-sI,1244
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  mat3ra/esse/utils.py,sha256=-FexdtkOYGEWmwJUwWDuJferibc7M1YzUH738Bffuxo,1727
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  mat3ra/esse/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- mat3ra/esse/data/examples.py,sha256=4RnMfttGXa_mRh7w5KHZS8RDpI2dIXPSGdQyWPLnbrY,145664
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+ mat3ra/esse/data/examples.py,sha256=B2XyP89-7LPTjCKm4s9K1IHVVwaqQZ2f6sXUTo0-tKY,142761
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  mat3ra/esse/data/properties.py,sha256=geWFIVIJbdn2Q_JG3Mz36oQ_dXeZZwnmlS_NgszvHUY,6099
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- mat3ra/esse/data/schemas.py,sha256=5xfSeOWHwZY7pBEIH-8ummGTFJPqOWwxAZvGsmIRfqA,3191669
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+ mat3ra/esse/data/schemas.py,sha256=_jAW3t5ObdQRrRLfcdtq-mhhacqBvsNBOPSYOnS9G_k,3000787
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  mat3ra/esse/models/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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  mat3ra/esse/models/element.py,sha256=xuuFQRP6wE4SFXggipRsAexGPo10DorQqoWUG_pUnPA,2950
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@@ -61,9 +61,9 @@ mat3ra/esse/models/core/primitive/linked_list/base_node.py,sha256=tMndAwOtK_q1yX
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  mat3ra/esse/models/core/primitive/linked_list/named_node.py,sha256=j2Lxpfxw9xyZqLwWOavYys_3mkwIE11_xjLh_zEVkAs,642
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  mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py,sha256=nc9jRIgAsY5yZMhxwCuoA6ga9N7DVJKN3CpOXsfSCaA,855
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- mat3ra/esse/models/core/reference/__init__.py,sha256=AxiJT5og73tLMzoHRNN4UC9FxCxbrv2MVWBF3XTRvQU,6436
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+ mat3ra/esse/models/core/reference/__init__.py,sha256=3L3QKssmECoXOu0JHhSinrW-3Wf0oZfod2yTguuvwXc,6436
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  mat3ra/esse/models/core/reference/exabyte.py,sha256=6nHPBWI3GpsQq5NAODeTnE67LM76rZAs-c800gu_xfs,486
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- mat3ra/esse/models/core/reference/experiment/__init__.py,sha256=Bo68jhINrrrsFxvogG9Y4z1H62nMsk7FDJdyr3TiKMo,3476
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+ mat3ra/esse/models/core/reference/experiment/__init__.py,sha256=IEMhCo4Ae2r6dA2-ziQLJAWcy4qrC3braENi3Fuadq4,3476
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- mat3ra/esse/models/job/__init__.py,sha256=B-DqAodIR7lA0ETj6CqwKgHr342FdZfV-8n_sMnyUpI,65077
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+ mat3ra/esse/models/job/__init__.py,sha256=sExlBunpvePI0xofcfrCu7Syz9dUT3eLDWOjqSce7qg,65073
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- mat3ra/esse/models/material/__init__.py,sha256=ZMAUxmfDM0DSDb4cMbOYmGG6DVfFhqvSCkUKH_oLP2A,11687
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+ mat3ra/esse/models/material/__init__.py,sha256=IN_1DXVSsKEcWgvD-5QJdhv5cKcLvLznBj3MXplr7ZM,11687
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  mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py,sha256=Khec_bQt22_UudNLJljxWJHuNkGBdUPiOQK0weEBcZ4,78
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- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py,sha256=agQO-24UY_HExqjbcIb9JrnTT9baoDDEem9NxTCZpCs,23526
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- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py,sha256=Tui0-ovc6sNreBiLvQoD7Ndz44zHLIurK_QZ3T4tGfQ,23532
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- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py,sha256=_d2DG1JVPDCjsKvOpQhH0axhWDp9BR06K62mJ5r8ReQ,12365
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+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py,sha256=G7FhpSyBjaSrKTFubFG7u_9GWoOGruF-5NyaZp2ONUE,23526
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+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py,sha256=-Ybk2hibJVJ-XSWc8CAo7YHUnCfnTRqdNLRUUfM2_Qs,23532
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+ mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py,sha256=Zz_v_zqqoqO4gwW4bLXHWudfz9cjonG7bsdapDVjKoo,12365
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- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py,sha256=_c4rgXKiN8vtiPBDCq2I0QSo92vHWNkx3ctC7NeePa4,11753
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+ mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py,sha256=zKuVeOHWvwS_NjKBrfS83iM7FVU5HPs2Zi91EvLWgZc,11753
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- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py,sha256=LaO2IuxTr33p_gzLD45rSbS7WanbR8pByQlhTyK2Jqo,35465
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- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py,sha256=rlq44liXvAH7Nq11oCvk5Sds2FHNrJC3YANvsjWSMCM,25530
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- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py,sha256=UOTv3LoXrcQTMWZamTnJ66vLWScq-PtCqiJS2NWMEmQ,24774
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- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py,sha256=cjDaNyOtgnTxzE2hWirloJPdMYor_OB-Ur0BO8HFZhQ,25510
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+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py,sha256=ErtYO3qJettu_9W27R3rOlP1dkInRcVpQKewCt7miDQ,35465
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+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py,sha256=KeXCPwhUoUK8zCiLt03w7fUoAliagwbZ4B8QQUSgtKs,25530
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+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py,sha256=Fx7bcQczuO205d8rkP2Mk3I5rAY0wRBEs7kmc76g4Ok,24774
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+ mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py,sha256=iTajPBp2zkzgZiZPnyDfln6s1rsJTweUTP_y5eR_ppk,25510
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- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py,sha256=HyKMyPaCyddP2__88Z7Q4w_Ew65MCTsBQLxyBJl1ptg,12199
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+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py,sha256=RXuwqdR_lwf8NpT2JE95l8YRaNpO75gSYpXmi0LN4gU,12249
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+ mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py,sha256=kpYiKv_vlRXNaj8HOmT_iAWx6BcUUr8mQrO2TZtBak0,12199
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- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py,sha256=EW7CFruuiob5Tuaw-IU3m2DvgLubn-Vw9vvV86PFSY0,34747
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+ mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py,sha256=0XVjgHGNe2dQY7wivg-faC5B3IZowX9RK2pl3nM2fqI,34747
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+ mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py,sha256=eTR5P3a9fKwaW3YvNv28rlpJtfNO6g_aH7UVcrG3kl0,12036
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@@ -419,7 +419,7 @@ mat3ra/esse/models/properties_directory/structural/elemental_ratio.py,sha256=wgP
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+ mat3ra/esse/models/properties_directory/structural/molecular_pattern.py,sha256=UJs_OwDV6Cbg9fNJcpQAGFlrQ2lRliZuU2WIb_1I0PE,1793
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@@ -454,9 +454,9 @@ mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py,sha256=_h5
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+ mat3ra/esse/models/property/meta.py,sha256=A_di93khOkXmjVnd3M5znRBB--nohD_rgonxJFQZ8Hc,4996
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+ mat3ra/esse/models/property/raw.py,sha256=E7O5LjIaNvm_4xDBGkAPvmnm--toESDVLlnxnQGHMCQ,5000
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@@ -470,21 +470,6 @@ mat3ra/esse/models/software/application.py,sha256=_GYziemq6s_Cqvra7qT-ZdT_ib168h
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- mat3ra/esse/models/software_directory/ml/unit/execution/score.py,sha256=lwfGvIzfWPpiMpawLr4US-bBU-D1ek7FOdV42_ZhD-U,7455
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- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py,sha256=fLXqMvnLHQZNvphe8wn_w4sS1iXAmTnH7k0ctO4li68,6749
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- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py,sha256=SmlsA0yfb4pla5gigrK_Yo03jgkTzwojTSxg3-gPhBs,3901
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- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py,sha256=ibzP1_EAN8-NN8sib5xpzJTNX9CWZB2yZYZd5XvHw48,3478
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- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py,sha256=MqY7yewDmOCzxRWLX6f7NdVgDrIe1rWN2sHuEQbKRjA,3821
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- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py,sha256=XpoTWHsyF0AdIA4ZlSjiG6RNKvrT1ovVbGo5Vn_xkaw,3593
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- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py,sha256=LeK-ujOT6CooxArtJBhygxyZk5Bfe2p4b8amdSA_N8E,3483
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@@ -534,13 +519,13 @@ mat3ra/esse/models/system/status.py,sha256=q1j3BgkOZtTBEVf5-S-4xMteCfpZj23OeXTvk
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- mat3ra/esse/models/workflow/__init__.py,sha256=i2HF_FSGThbk7er8nnQqu0K_gfVAyjKb2SeRH1RiWRs,59874
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+ mat3ra/esse/models/workflow/__init__.py,sha256=AE2N1cKBk4SRrN_t7mFff8yQb9bzCPf6LPNtsTduGs8,59866
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- mat3ra/esse/models/workflow/subworkflow/unit.py,sha256=2-oB__x61YIyZVwgzRfnYpwyFl75L9GKMSP6-DYwiAU,25140
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+ mat3ra/esse/models/workflow/subworkflow/__init__.py,sha256=oVa_rlKPqb8KzSrnezHahyrdnO4aHngJr4q3-SL8kxY,32059
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+ mat3ra/esse/models/workflow/subworkflow/unit.py,sha256=zdelH-rfFovjvpWTINZZV8tIzWhkAqigMs4dXFfBvwM,25136
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+ mat3ra/esse/models/workflow/unit/__init__.py,sha256=jFjgHyqGMJOiUUaIYd0vFHuCg1bq8Rw009kGL_2d5hg,30179
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@@ -567,8 +552,8 @@ mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py,sha256=CIb
567
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  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-2025.8.14.post0.dist-info/licenses/LICENSE.md,sha256=CBGo1CDw-8EWCk7x9HOiF-OShdnHY6j__TjFyZPpQME,563
571
- mat3ra_esse-2025.8.14.post0.dist-info/METADATA,sha256=poRiM-KvHmK0zQsMMzm4IGUipHv5_LEmUTDBnpa5gl0,9013
572
- mat3ra_esse-2025.8.14.post0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
573
- mat3ra_esse-2025.8.14.post0.dist-info/top_level.txt,sha256=GizAtvIqqIcCWShlThl_mgig_bZs_LFyqVah6wrGHIs,7
574
- mat3ra_esse-2025.8.14.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