mat3ra-esse 2024.12.19.post1__py3-none-any.whl → 2025.1.27.post0__py3-none-any.whl
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- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/properties.py +2 -2
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/core/reference/__init__.py +1 -1
- mat3ra/esse/models/core/reference/modeling/__init__.py +1 -1
- mat3ra/esse/models/core/reference/modeling/exabyte.py +1 -1
- mat3ra/esse/models/element.py +4 -4
- mat3ra/esse/models/in_memory_entity/base.py +1 -34
- mat3ra/esse/models/in_memory_entity/defaultable.py +1 -34
- mat3ra/esse/models/in_memory_entity/has_consistency_check_has_metadata_named_defaultable.py +61 -0
- mat3ra/esse/models/in_memory_entity/named.py +1 -34
- mat3ra/esse/models/in_memory_entity/named_defaultable.py +1 -34
- mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +1 -34
- mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +0 -33
- mat3ra/esse/models/job/__init__.py +3 -617
- mat3ra/esse/models/job/base.py +1 -33
- mat3ra/esse/models/material/__init__.py +14 -14
- mat3ra/esse/models/material/consistency_check.py +40 -0
- mat3ra/esse/models/project.py +0 -33
- mat3ra/esse/models/properties_directory/derived_properties.py +6 -6
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +26 -26
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
- mat3ra/esse/models/property/base/__init__.py +0 -32
- mat3ra/esse/models/property/meta/__init__.py +0 -32
- mat3ra/esse/models/property/raw/__init__.py +0 -32
- mat3ra/esse/models/software/application.py +1 -34
- mat3ra/esse/models/software/executable.py +0 -33
- mat3ra/esse/models/software/flavor.py +0 -33
- mat3ra/esse/models/software/template.py +0 -33
- mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +3 -488
- mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +0 -92
- mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +0 -92
- mat3ra/esse/models/software_directory/ml/unit/execution/score.py +0 -92
- mat3ra/esse/models/software_directory/ml/unit/execution/train.py +0 -92
- mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +0 -52
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +0 -32
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +0 -32
- mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +0 -32
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +0 -32
- mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +0 -32
- mat3ra/esse/models/software_directory/modeling/deepmd.py +1 -33
- mat3ra/esse/models/software_directory/modeling/nwchem.py +1 -33
- mat3ra/esse/models/software_directory/modeling/unit/execution.py +0 -92
- mat3ra/esse/models/software_directory/modeling/vasp.py +1 -33
- mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +1 -33
- mat3ra/esse/models/software_directory/scripting/python.py +0 -32
- mat3ra/esse/models/software_directory/scripting/shell.py +1 -33
- mat3ra/esse/models/software_directory/scripting/unit/execution.py +0 -92
- mat3ra/esse/models/system/_material.py +1 -1
- mat3ra/esse/models/system/_parent_job.py +1 -1
- mat3ra/esse/models/system/_project.py +1 -1
- mat3ra/esse/models/system/consistency_check.py +1 -7
- mat3ra/esse/models/system/creator.py +1 -1
- mat3ra/esse/models/system/creator_account.py +1 -1
- mat3ra/esse/models/system/description.py +1 -1
- mat3ra/esse/models/system/entity_reference.py +1 -1
- mat3ra/esse/models/system/has_consistency_check.py +39 -0
- mat3ra/esse/models/system/in_set.py +1 -1
- mat3ra/esse/models/system/job_extended.py +1 -1
- mat3ra/esse/models/system/owner.py +1 -1
- mat3ra/esse/models/workflow/__init__.py +2 -596
- mat3ra/esse/models/workflow/base.py +0 -33
- mat3ra/esse/models/workflow/subworkflow/__init__.py +1 -284
- mat3ra/esse/models/workflow/subworkflow/unit.py +0 -212
- mat3ra/esse/models/workflow/unit/__init__.py +0 -252
- mat3ra/esse/models/workflow/unit/assertion.py +0 -32
- mat3ra/esse/models/workflow/unit/assignment.py +0 -32
- mat3ra/esse/models/workflow/unit/base.py +0 -32
- mat3ra/esse/models/workflow/unit/condition.py +0 -32
- mat3ra/esse/models/workflow/unit/execution.py +0 -92
- mat3ra/esse/models/workflow/unit/io/__init__.py +0 -32
- mat3ra/esse/models/workflow/unit/map.py +0 -32
- mat3ra/esse/models/workflow/unit/processing.py +0 -32
- mat3ra/esse/models/workflow/unit/reduce.py +0 -32
- mat3ra/esse/models/workflow/unit/subworkflow.py +0 -32
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/METADATA +2 -2
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/RECORD +80 -77
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/WHEEL +1 -1
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/LICENSE.md +0 -0
- {mat3ra_esse-2024.12.19.post1.dist-info → mat3ra_esse-2025.1.27.post0.dist-info}/top_level.txt +0 -0
mat3ra/esse/models/element.py
CHANGED
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class Name24(Enum):
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electronegativity = "electronegativity"
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class Electronegativity(BaseModel):
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name: Optional[Name24] = None
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ionization_potential = "ionization_potential"
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class IonizationPotential(BaseModel):
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name: Optional[Name25] = None
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units: Optional[Units20] = None
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value: float
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atomsTooClose = "atomsTooClose"
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atomsOverlap = "atomsOverlap"
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Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
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Severity level of the problem, which is used in UI to differentiate.
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Message generated by the consistency check describing the problem.
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class NameResultSchema(BaseModel):
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@@ -58,7 +26,6 @@ class NamedDefaultableRuntimeItemsInMemoryEntitySchema(BaseModel):
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"""
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|
entity's schema version. Used to distinct between different schemas.
|