mattergraph-api 0.1.0__py3-none-any.whl

mattergraph_api/services/store_service.py

@@ -0,0 +1,38 @@
+from __future__ import annotations
+
+import os
+from pathlib import Path
+
+from mattergraph import MaterialStore
+
+from mattergraph_api.services.dataset_registry import dataset_registry
+from mattergraph_api.services.demo_service import get_demo_store
+
+_store: MaterialStore | None = None
+
+
+def _resolve_demo_path() -> Path | None:
+  env = os.environ.get("MATTERGRAPH_DEMO_DATA")
+  if env:
+    return Path(env)
+  return None
+
+
+def get_store() -> MaterialStore:
+  global _store  # noqa: PLW0603
+  if _store is None:
+    p = _resolve_demo_path()
+    _store = MaterialStore.from_jsonl(p) if p is not None and p.is_file() else get_demo_store()
+  return _store
+
+
+def resolve_store(dataset_id: str | None = None) -> MaterialStore:
+  """Return the bundled store or lazily materialize one selected local dataset."""
+  if dataset_id is None:
+    return get_store()
+  return dataset_registry.materialize(dataset_id)
+
+
+def reset_store(s: MaterialStore) -> None:
+  global _store  # noqa: PLW0603
+  _store = s

mattergraph_api/services/workflow_service.py

@@ -0,0 +1,195 @@
+from __future__ import annotations
+
+from typing import Any
+
+from pydantic import BaseModel, Field
+
+from mattergraph_api.services.demo_service import (
+  FIXTURE_DISCLAIMER,
+  FIXTURE_RELATIVE_PATH,
+  RUN_ID,
+  SLICE_NAME,
+  TARGET,
+  WORKFLOW_VERSION,
+  get_demo_dataset,
+  get_demo_manifest,
+  get_filtered_demo_dataset,
+  graph_summary,
+)
+
+
+class CandidateSliceSummary(BaseModel):
+  slice_id: str
+  slice_name: str
+  target: str
+  input_count: int
+  output_count: int
+  removed_count: int
+  filter_steps: list[dict[str, Any]] = Field(default_factory=list)
+  report: dict[str, Any] = Field(default_factory=dict)
+
+
+class GraphPreview(BaseModel):
+  material_id: str
+  formula: str
+  node_count: int
+  edge_count: int
+  node_feature_shape: list[int]
+  edge_feature_shape: list[int]
+  global_features: dict[str, float | int]
+
+
+class GraphExportSummary(BaseModel):
+  included_count: int
+  excluded_count: int
+  previews: list[GraphPreview] = Field(default_factory=list)
+
+
+class BenchmarkSummary(BaseModel):
+  target: str
+  row_count: int
+  columns: list[str]
+
+
+class BenchmarkPreviewRow(BaseModel):
+  material_id: str
+  formula: str
+  target: float | str | None
+  density: float | str | None = None
+  energy_above_hull: float | str | None = None
+  max_force: float | str | None = None
+  nsites: int | None = None
+  nelements: int | None = None
+
+
+class WorkflowProvenance(BaseModel):
+  fixture_path: str
+  loader: str
+  workflow_version: str
+  run_id: str
+  fixture_kind: str = "checksummed_real_snapshot"
+  disclaimer: str
+  upstream_revision: str
+  hull_revision: str
+  license: str
+  citation_doi: str
+  snapshot_sha256: str
+  field_sources: dict[str, str]
+
+
+class LeMaterialDemoWorkflowResponse(BaseModel):
+  workflow_id: str
+  source_dataset: str
+  source_subset: str
+  schema_report: dict[str, Any]
+  candidate_slice: CandidateSliceSummary
+  graph_export: GraphExportSummary
+  benchmark: BenchmarkSummary
+  benchmark_preview: list[BenchmarkPreviewRow]
+  provenance: WorkflowProvenance
+
+
+def build_lematerial_demo_workflow() -> LeMaterialDemoWorkflowResponse:
+  dataset = get_demo_dataset()
+  manifest = get_demo_manifest()
+  filtered = get_filtered_demo_dataset()
+  candidate_slice = filtered.create_slice(SLICE_NAME, target=TARGET)
+  slice_report = candidate_slice.report()
+  graph_export = filtered.to_graphs()
+  benchmark_frame = filtered.to_benchmark_frame(target=TARGET)
+  store = filtered.to_material_store()
+  graph_previews = []
+  for material in store.materials:
+    if material.structure is None:
+      continue
+    summary = graph_summary(material)
+    graph_previews.append(
+      GraphPreview(
+        material_id=material.material_id,
+        formula=material.formula,
+        node_count=len(summary["nodes"]),
+        edge_count=summary["edge_count"],
+        node_feature_shape=summary["node_feature_shape"],
+        edge_feature_shape=summary["edge_feature_shape"],
+        global_features=summary["global_features"],
+      )
+    )
+
+  return LeMaterialDemoWorkflowResponse(
+    workflow_id="lematerial_bulk_demo",
+    source_dataset=dataset.source_dataset,
+    source_subset=dataset.source_subset or "",
+    schema_report=dataset.schema_report(),
+    candidate_slice=CandidateSliceSummary(
+      slice_id=candidate_slice.slice_id,
+      slice_name=candidate_slice.slice_name,
+      target=candidate_slice.target or TARGET,
+      input_count=candidate_slice.input_count,
+      output_count=candidate_slice.output_count,
+      removed_count=slice_report["removed_count"],
+      filter_steps=slice_report["filter_steps"],
+      report=slice_report,
+    ),
+    graph_export=GraphExportSummary(
+      included_count=graph_export.included_count,
+      excluded_count=graph_export.excluded_count,
+      previews=graph_previews,
+    ),
+    benchmark=BenchmarkSummary(
+      target=TARGET,
+      row_count=len(benchmark_frame),
+      columns=[str(column) for column in benchmark_frame.columns],
+    ),
+    benchmark_preview=_benchmark_preview(benchmark_frame.to_dict(orient="records")),
+    provenance=WorkflowProvenance(
+      fixture_path=FIXTURE_RELATIVE_PATH,
+      loader="LeMatBulk.from_records",
+      workflow_version=WORKFLOW_VERSION,
+      run_id=RUN_ID,
+      disclaimer=FIXTURE_DISCLAIMER,
+      upstream_revision=manifest["upstream_revision"],
+      hull_revision=manifest["hull_revision"],
+      license=manifest["license"],
+      citation_doi=manifest["citation_doi"],
+      snapshot_sha256=manifest["snapshot_sha256"],
+      field_sources=manifest["field_sources"],
+    ),
+  )
+
+
+def _benchmark_preview(records: list[dict[str, Any]]) -> list[BenchmarkPreviewRow]:
+  preview: list[BenchmarkPreviewRow] = []
+  for row in records[:3]:
+    preview.append(
+      BenchmarkPreviewRow(
+        material_id=str(row["material_id"]),
+        formula=str(row["formula"]),
+        target=_json_scalar(row.get("target")),
+        density=_json_scalar(row.get("density")),
+        energy_above_hull=_json_scalar(row.get("energy_above_hull")),
+        max_force=_json_scalar(row.get("max_force")),
+        nsites=_json_int(row.get("nsites")),
+        nelements=_json_int(row.get("nelements")),
+      )
+    )
+  return preview
+
+
+def _json_scalar(value: Any) -> float | str | None:
+  if value is None:
+    return None
+  if hasattr(value, "item") and callable(value.item):
+    value = value.item()
+  if isinstance(value, (int, float)):
+    return float(value)
+  if isinstance(value, str):
+    return value
+  return str(value)
+
+
+def _json_int(value: Any) -> int | None:
+  if value is None:
+    return None
+  if hasattr(value, "item") and callable(value.item):
+    value = value.item()
+  return int(value)

mattergraph_api-0.1.0.dist-info/METADATA

@@ -0,0 +1,60 @@
+Metadata-Version: 2.4
+Name: mattergraph-api
+Version: 0.1.0
+Summary: FastAPI service for the MatterGraph demo and integrations.
+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: api,fastapi,materials-informatics,materials-science
+Classifier: Development Status :: 3 - Alpha
+Classifier: Framework :: FastAPI
+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: fastapi>=0.110
+Requires-Dist: mattergraph-connectors~=0.1.0
+Requires-Dist: mattergraph-core~=0.1.0
+Requires-Dist: mattergraph-sim~=0.1.0
+Requires-Dist: pydantic-settings>=2.2
+Requires-Dist: pydantic>=2.5
+Requires-Dist: pymatgen>=2024.1.1
+Requires-Dist: uvicorn[standard]>=0.29.0
+Description-Content-Type: text/markdown
+
+# mattergraph-api
+
+FastAPI demo service for [MatterGraph](https://github.com/cyrusmo/MatterGraph).
+
+This is a **demonstration surface**, not a production service: storage is an in-memory store loaded from a JSONL fixture, and the persistence layer under `mattergraph_api/db/` is a placeholder for installations that need one.
+
+## Routes
+
+| Route | Purpose |
+|---|---|
+| `GET /health` | Liveness |
+| `GET /materials`, `GET /materials/{mid}` | Browse normalized records |
+| `GET /search?element=` | Filter by element |
+| `POST /scores/rank` | Rank candidates with objectives, constraints, and weights |
+| `POST /simulations/ase/relax` | Run an ASE relaxation (503 if `ase` is unavailable) |
+| `GET /workflows/lematerial/demo` | End-to-end LeMat-Bulk screening walkthrough |
+
+## Install and run
+
+```bash
+pip install mattergraph-api
+export MATTERGRAPH_DEMO_DATA=data/demo/materials_sample.jsonl
+uvicorn mattergraph_api.main:app --host 0.0.0.0 --port 8000
+```
+
+## License
+
+Apache-2.0

mattergraph_api-0.1.0.dist-info/RECORD

@@ -0,0 +1,23 @@
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+mattergraph_api-0.1.0.dist-info/RECORD,,

mattergraph_api-0.1.0.dist-info/WHEEL

@@ -0,0 +1,4 @@
+Wheel-Version: 1.0
+Generator: hatchling 1.32.0
+Root-Is-Purelib: true
+Tag: py3-none-any