mattergraph-core 0.1.0__tar.gz

mattergraph_core-0.1.0/.gitignore

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+# Python
+__pycache__/
+*.py[cod]
+*.egg-info/
+.eggs/
+dist/
+build/
+.venv/
+venv/
+.mypy_cache/
+.ruff_cache/
+.pytest_cache/
+.hypothesis/
+.coverage
+coverage.xml
+htmlcov/
+
+# Docs build output
+site/
+
+# Env
+.env
+.env.local
+*.local
+
+# Node
+node_modules/
+apps/web/dist/
+apps/web/playwright-report/
+apps/web/test-results/
+*.tsbuildinfo
+.next/
+out/
+
+# IDE
+.idea/
+.vscode/
+*.swp
+
+# OS
+.DS_Store
+
+# Data artifacts (keep demo/ tracked)
+data/cache/
+*.sqlite3
+
+.claude
+apps/private-platform-ui/

mattergraph_core-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: mattergraph-core
+Version: 0.1.0
+Summary: Core schema, normalization, and crystal graphs for MatterGraph.
+Project-URL: Homepage, https://github.com/cyrusmo/MatterGraph
+Project-URL: Repository, https://github.com/cyrusmo/MatterGraph
+Project-URL: Issues, https://github.com/cyrusmo/MatterGraph/issues
+Project-URL: Changelog, https://github.com/cyrusmo/MatterGraph/blob/main/CHANGELOG.md
+Author: MatterGraph contributors
+License-Expression: Apache-2.0
+Keywords: crystal-structure,dft,materials-informatics,materials-science,pymatgen
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.10
+Requires-Dist: numpy>=1.24
+Requires-Dist: pandas>=2.0
+Requires-Dist: pydantic>=2.5
+Requires-Dist: pymatgen>=2024.1.1
+Description-Content-Type: text/markdown
+
+# mattergraph-core
+
+Core schema, normalization, and crystal graphs for [MatterGraph](https://github.com/cyrusmo/MatterGraph) — an open-source SDK for physics-aware, provenance-aware materials workflows.
+
+## What's in here
+
+- **Schema** — `Material`, `MaterialProperty`, `ProvenanceRecord`, `CrystalStructure`, `SimulationJobRef`. Pydantic v2 models with strict validation (`extra="forbid"`), designed so multiple sources can report the same property without collapsing provenance.
+- **Normalization** — unit conversion (energy, length, pressure, density, temperature), formula standardization, and canonical property names.
+- **Crystal graphs** — `CrystalGraphBuilder` turns a pymatgen `Structure` into a periodic neighbor graph with atom and edge features. Emits plain NumPy, so there is no PyG/DGL dependency.
+- **Workflow layer** — `MatterGraphDataset` and `CandidateSlice`: chainable, audited filters that produce reproducible, content-hashed candidate slices.
+- **Scoring** — a deliberately transparent `Scorecard` baseline (min–max normalized objectives plus hard constraints). Not a production decision engine.
+
+## Install
+
+```bash
+pip install mattergraph-core
+```
+
+## Example
+
+```python
+from mattergraph import MaterialStore, Scorecard
+
+store = MaterialStore.from_demo()
+scorecard = Scorecard(
+    objectives={"density": "minimize", "bulk_modulus": "maximize"},
+    constraints={"energy_above_hull": {"max": 0.05}},
+)
+print(scorecard.rank(store.materials).head())
+```
+
+## License
+
+Apache-2.0

mattergraph_core-0.1.0/README.md

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+# mattergraph-core
+
+Core schema, normalization, and crystal graphs for [MatterGraph](https://github.com/cyrusmo/MatterGraph) — an open-source SDK for physics-aware, provenance-aware materials workflows.
+
+## What's in here
+
+- **Schema** — `Material`, `MaterialProperty`, `ProvenanceRecord`, `CrystalStructure`, `SimulationJobRef`. Pydantic v2 models with strict validation (`extra="forbid"`), designed so multiple sources can report the same property without collapsing provenance.
+- **Normalization** — unit conversion (energy, length, pressure, density, temperature), formula standardization, and canonical property names.
+- **Crystal graphs** — `CrystalGraphBuilder` turns a pymatgen `Structure` into a periodic neighbor graph with atom and edge features. Emits plain NumPy, so there is no PyG/DGL dependency.
+- **Workflow layer** — `MatterGraphDataset` and `CandidateSlice`: chainable, audited filters that produce reproducible, content-hashed candidate slices.
+- **Scoring** — a deliberately transparent `Scorecard` baseline (min–max normalized objectives plus hard constraints). Not a production decision engine.
+
+## Install
+
+```bash
+pip install mattergraph-core
+```
+
+## Example
+
+```python
+from mattergraph import MaterialStore, Scorecard
+
+store = MaterialStore.from_demo()
+scorecard = Scorecard(
+    objectives={"density": "minimize", "bulk_modulus": "maximize"},
+    constraints={"energy_above_hull": {"max": 0.05}},
+)
+print(scorecard.rank(store.materials).head())
+```
+
+## License
+
+Apache-2.0

mattergraph_core-0.1.0/mattergraph/__init__.py

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+"""MatterGraph core: materials schema, crystal graphs, and basic scoring."""
+
+from importlib import metadata
+
+from mattergraph.schema.context import PropertyContext, Quantity, SourceArtifact
+from mattergraph.schema.dataset import DatasetManifest
+from mattergraph.schema.material import Material
+from mattergraph.schema.property import MaterialProperty
+from mattergraph.schema.provenance import ProvenanceRecord
+from mattergraph.schema.result import SimulationResultEnvelope
+from mattergraph.scoring.scorecard import Scorecard
+from mattergraph.store import MaterialStore
+
+__all__ = [
+  "DatasetManifest",
+  "Material",
+  "MaterialProperty",
+  "PropertyContext",
+  "ProvenanceRecord",
+  "Quantity",
+  "SimulationResultEnvelope",
+  "SourceArtifact",
+  "MaterialStore",
+  "Scorecard",
+  "__version__",
+]
+
+try:
+  __version__ = metadata.version("mattergraph-core")
+except metadata.PackageNotFoundError:
+  __version__ = "0.0.0"