stoms 0.2.0__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.
- stoms/__init__.py +1 -0
- stoms/atomsledger/__init__.py +120 -0
- stoms/atomsledger/backends/__init__.py +11 -0
- stoms/atomsledger/backends/hdf5.py +696 -0
- stoms/atomsledger/backends/postgres.py +1783 -0
- stoms/atomsledger/backends/sqlite.py +1820 -0
- stoms/atomsledger/catalog.py +28 -0
- stoms/atomsledger/exceptions.py +123 -0
- stoms/atomsledger/model.py +867 -0
- stoms/atomsledger/repository.py +110 -0
- stoms/atomsledger/serialization.py +501 -0
- stoms/atomsledger/service.py +1255 -0
- stoms/atomsledger/transfer.py +381 -0
- stoms/cli.py +580 -0
- stoms/parsers/__init__.py +1 -0
- stoms/parsers/vasp.py +748 -0
- stoms/py.typed +0 -0
- stoms-0.2.0.dist-info/METADATA +125 -0
- stoms-0.2.0.dist-info/RECORD +22 -0
- stoms-0.2.0.dist-info/WHEEL +4 -0
- stoms-0.2.0.dist-info/entry_points.txt +2 -0
- stoms-0.2.0.dist-info/licenses/LICENSE +177 -0
stoms/__init__.py
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"""Top-level package for the stoms project."""
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from .backends.sqlite import SQLiteRepository
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from .catalog import SQLiteCatalog
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from .exceptions import (
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AggregationConflictError,
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AggregationNotFoundError,
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AggregationValidationError,
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AtomsLedgerError,
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DuplicateRecordError,
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EquivalentAtomsWarning,
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IntegrityError,
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RecordNotFoundError,
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SerializationError,
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StoredQueryInUseError,
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StrictSelectionError,
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StructureContentConflictError,
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StructureContentMismatchError,
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)
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from .model import (
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Aggregation,
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AggregationID,
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AggregationMember,
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AggregationMemberInput,
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AggregationSummary,
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DatasetQuery,
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EvaluationInput,
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EvaluationQuery,
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EvaluationRecord,
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EvaluatorCatalogEntry,
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EvaluatorSelector,
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JSONValue,
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MethodSpec,
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NumericalProjection,
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Provenance,
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SelectedRecord,
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StoredQuery,
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StoredQueryID,
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StoredQuerySummary,
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StrictSelection,
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StructureCatalogEntry,
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StructureContentConflict,
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StructureContentMatch,
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StructureID,
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StructureInput,
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StructureQuery,
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StructureRecord,
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StructureSourceSpec,
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TrajectoryFrame,
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TrajectoryRecord,
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)
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from .service import AtomsLedger
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from .transfer import (
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TransferReport,
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export_sqlite,
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import_sqlite,
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transfer_repository,
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verify_repository_subset,
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)
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try:
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from .backends.postgres import PostgresRepository # noqa: F401
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except ModuleNotFoundError as error:
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if error.name != "psycopg":
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raise
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__all__ = [
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"AtomsLedger",
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"AtomsLedgerError",
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"Aggregation",
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"AggregationConflictError",
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"AggregationID",
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"AggregationMember",
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"AggregationNotFoundError",
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"AggregationSummary",
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"AggregationValidationError",
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"DatasetQuery",
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"DuplicateRecordError",
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"EvaluationInput",
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"EvaluationQuery",
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"EvaluationRecord",
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"EvaluatorCatalogEntry",
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"EvaluatorSelector",
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"EquivalentAtomsWarning",
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"IntegrityError",
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"JSONValue",
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"MethodSpec",
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"Provenance",
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"StoredQuery",
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"StoredQueryID",
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"StoredQuerySummary",
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"AggregationMemberInput",
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"StoredQueryInUseError",
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"RecordNotFoundError",
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"SQLiteRepository",
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"SQLiteCatalog",
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"SerializationError",
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"StructureContentConflict",
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"StructureContentConflictError",
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"StructureContentMismatchError",
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"NumericalProjection",
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"SelectedRecord",
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"StrictSelection",
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"StrictSelectionError",
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"StructureInput",
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"StructureID",
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"StructureCatalogEntry",
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"StructureContentMatch",
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"StructureQuery",
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"StructureRecord",
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"StructureSourceSpec",
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"TrajectoryFrame",
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"TrajectoryRecord",
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"TransferReport",
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"export_sqlite",
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"import_sqlite",
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"transfer_repository",
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"verify_repository_subset",
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]
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if "PostgresRepository" in globals():
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__all__.append("PostgresRepository")
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@@ -0,0 +1,11 @@
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from .sqlite import SQLiteRepository
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__all__ = ["SQLiteRepository"]
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try:
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from .postgres import PostgresRepository # noqa: F401
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except ModuleNotFoundError as error:
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if error.name != "psycopg":
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raise
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else:
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__all__.append("PostgresRepository")
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