mattergraph-core 0.1.0__py3-none-any.whl

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Files changed (31) hide show
  1. mattergraph/__init__.py +31 -0
  2. mattergraph/datasets.py +716 -0
  3. mattergraph/derived/__init__.py +21 -0
  4. mattergraph/derived/elastic.py +286 -0
  5. mattergraph/graph/__init__.py +20 -0
  6. mattergraph/graph/atom_features.py +53 -0
  7. mattergraph/graph/crystal_graph.py +187 -0
  8. mattergraph/graph/edge_features.py +8 -0
  9. mattergraph/normalization/__init__.py +29 -0
  10. mattergraph/normalization/formulas.py +12 -0
  11. mattergraph/normalization/properties.py +62 -0
  12. mattergraph/normalization/structures.py +65 -0
  13. mattergraph/normalization/units.py +86 -0
  14. mattergraph/py.typed +0 -0
  15. mattergraph/schema/__init__.py +24 -0
  16. mattergraph/schema/context.py +110 -0
  17. mattergraph/schema/dataset.py +45 -0
  18. mattergraph/schema/generation.py +43 -0
  19. mattergraph/schema/material.py +119 -0
  20. mattergraph/schema/property.py +96 -0
  21. mattergraph/schema/provenance.py +63 -0
  22. mattergraph/schema/result.py +58 -0
  23. mattergraph/schema/simulation.py +32 -0
  24. mattergraph/schema/structure.py +117 -0
  25. mattergraph/scoring/__init__.py +3 -0
  26. mattergraph/scoring/scorecard.py +285 -0
  27. mattergraph/store.py +145 -0
  28. mattergraph/utils/__init__.py +1 -0
  29. mattergraph_core-0.1.0.dist-info/METADATA +61 -0
  30. mattergraph_core-0.1.0.dist-info/RECORD +31 -0
  31. mattergraph_core-0.1.0.dist-info/WHEEL +4 -0
mattergraph/__init__.py ADDED
@@ -0,0 +1,31 @@
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+ """MatterGraph core: materials schema, crystal graphs, and basic scoring."""
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+
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+ from importlib import metadata
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+
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+ from mattergraph.schema.context import PropertyContext, Quantity, SourceArtifact
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+ from mattergraph.schema.dataset import DatasetManifest
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+ from mattergraph.schema.material import Material
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+ from mattergraph.schema.property import MaterialProperty
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+ from mattergraph.schema.provenance import ProvenanceRecord
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+ from mattergraph.schema.result import SimulationResultEnvelope
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+ from mattergraph.scoring.scorecard import Scorecard
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+ from mattergraph.store import MaterialStore
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+
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+ __all__ = [
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+ "DatasetManifest",
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+ "Material",
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+ "MaterialProperty",
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+ "PropertyContext",
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+ "ProvenanceRecord",
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+ "Quantity",
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+ "SimulationResultEnvelope",
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+ "SourceArtifact",
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+ "MaterialStore",
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+ "Scorecard",
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+ "__version__",
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+ ]
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+
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+ try:
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+ __version__ = metadata.version("mattergraph-core")
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+ except metadata.PackageNotFoundError:
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+ __version__ = "0.0.0"