mattergraph 0.1.0__tar.gz

mattergraph-0.1.0/LICENSE

@@ -0,0 +1,201 @@
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mattergraph-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: mattergraph
+Version: 0.1.0
+Summary: Open-source materials data infrastructure for physics-aware ML and simulation workflows.
+Author: MatterGraph contributors
+License-Expression: Apache-2.0
+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
+Keywords: materials-science,materials-informatics,crystal-structure,dft,machine-learning,simulation
+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
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: mattergraph-core~=0.1.0
+Requires-Dist: mattergraph-connectors~=0.1.0
+Requires-Dist: mattergraph-benchmarks~=0.1.0
+Requires-Dist: mattergraph-sim~=0.1.0
+Requires-Dist: mattergraph-api~=0.1.0
+Provides-Extra: mp
+Requires-Dist: mattergraph-connectors[mp]~=0.1.0; extra == "mp"
+Provides-Extra: jarvis
+Requires-Dist: mattergraph-connectors[jarvis]~=0.1.0; extra == "jarvis"
+Provides-Extra: all
+Requires-Dist: mattergraph-connectors[all]~=0.1.0; extra == "all"
+Dynamic: license-file
+
+# MatterGraph
+
+[![PyPI](https://img.shields.io/pypi/v/mattergraph)](https://pypi.org/project/mattergraph/)
+![Python](https://img.shields.io/badge/python-3.10%2B-blue)
+![License](https://img.shields.io/badge/license-Apache--2.0-green)
+[![Docs](https://github.com/cyrusmo/MatterGraph/actions/workflows/docs.yml/badge.svg)](https://cyrusmo.github.io/MatterGraph/)
+![Status](https://img.shields.io/badge/status-alpha-orange)
+
+MatterGraph is an open-source SDK and workbench for physics-aware materials workflows.
+
+It helps researchers and developers turn standardized materials datasets into graph-ready, benchmark-ready, and candidate-screening artifacts. MatterGraph is dataset-agnostic and supports multi-source workflows across public materials resources.
+
+LeMaterial is a flagship upstream companion: LeMaterial provides standardized materials datasets; MatterGraph provides the downstream workflow surface for inspection, filtering, graph export, slicing, and evaluation.
+
+It is designed for teams building:
+
+- materials screening and comparison tools
+- graph-based materials ML models
+- simulation-backed discovery workflows
+- uncertainty-aware engineering decision support
+
+MatterGraph is **not** a black-box “AI materials scientist.” It is **infrastructure** for transparent, physics-aware materials workflows.
+
+## Why MatterGraph?
+
+Materials data is fragmented across repositories, schemas, units, structures, and property definitions. MatterGraph provides a **common, provenance-aware layer** for turning raw materials records into normalized, ML-ready, simulation-aware material objects.
+
+## What it does
+
+- Ingest public materials datasets
+- Normalize formulas, structures, units, and properties
+- Convert crystal structures into **crystal graph** representations
+- Track property provenance and basic confidence
+- Support **transparent baseline** scorecards with auditable ranking behavior
+- Provide adapters for benchmarking and **simulation job specs** (e.g. ASE)
+- Expose a **small demo API** and **minimal web UI** for end-to-end exploration
+- Inspect, validate, graph, rank, and export small local CSV/JSONL datasets without uploading them
+
+## Scope
+
+The public repository focuses on transparent, reusable infrastructure for open materials workflows. Production-specific orchestration, hosting, and organization-specific workflows are out of scope for this demo.
+
+MatterGraph Core focuses on transparent workflow primitives and guardrails. Proprietary ranking, active learning, orchestration, model routing, and customer-specific decision workflows remain private.
+
+## Install
+
+```bash
+pip install mattergraph
+```
+
+That installs the public toolkit without provider-specific SDKs. Opt into only the connector
+SDKs you need:
+
+```bash
+pip install 'mattergraph[mp]'       # Materials Project SDK
+pip install 'mattergraph[jarvis]'   # JARVIS SDK
+pip install 'mattergraph[all]'      # all optional public connector SDKs
+```
+
+Install an individual package for a smaller application surface:
+
+```bash
+pip install mattergraph-core         # schema, normalization, graphs, scoring
+pip install mattergraph-connectors   # NOMAD, OPTIMADE, local data, LeMat-Bulk
+pip install mattergraph-sim          # ASE job specs and runners
+pip install mattergraph-benchmarks   # metrics and Matbench adapter
+pip install mattergraph-api          # FastAPI demo service
+```
+
+## Quickstart (from source)
+
+```bash
+git clone https://github.com/cyrusmo/MatterGraph.git
+cd MatterGraph
+python3 -m venv .venv
+source .venv/bin/activate
+pip install uv
+uv sync --all-packages --group dev --extra all
+# Optional: copy .env.example to .env and set MP_API_KEY for Materials Project
+export MATTERGRAPH_DEMO_DATA=data/demo/materials_sample.jsonl
+uv run uvicorn mattergraph_api.main:app --reload --host 0.0.0.0 --port 8000
+```
+
+For the deterministic public capability walkthrough, start the API and UI together:
+
+```bash
+./scripts/run_public_demo.sh
+```
+
+This runs a preflight-checked, checksummed snapshot of 24 real LeMaterial records at
+`http://127.0.0.1:5173` without network calls or API credentials. The snapshot preserves the
+upstream revision, immutable IDs, license, citation, and field-level provenance.
+
+The UI opens in **Guided demo** mode. Choose **Local workbench** to inspect a CSV or JSONL file
+up to 5 MiB / 5,000 rows. Imported datasets are ephemeral: normalized JSONL remains in memory,
+the registry is capped at eight entries and 32 MiB, and only the selected dataset is
+materialized. Imported content is never sent to an external service or written to disk.
+
+Example: rank candidates with a **transparent baseline scorecard** (pool-relative min–max
+objectives plus hard constraints).
+
+```python
+import json
+from pathlib import Path
+
+from mattergraph import Scorecard
+from mattergraph_connectors import LeMatBulk
+
+artifact = json.loads(Path("data/demo/spc_real_snapshot.json").read_text())
+store = LeMatBulk.from_records(
+    artifact["records"], subset="compatible_pbe"
+).to_material_store()
+scorecard = Scorecard(
+    objectives={
+        "density": {"direction": "minimize", "weight": 0.6},
+        "energy_above_hull": {"direction": "minimize", "weight": 0.4},
+    },
+    constraints={
+        "energy_above_hull": {"max": 0.05},
+        "max_force": {"max": 0.2},
+    },
+)
+df = scorecard.rank(store.materials)
+print(df.head(10))
+```
+
+Example: turn LeMaterial-style records into a reproducible candidate slice.
+
+```python
+import json
+from pathlib import Path
+
+from mattergraph_connectors import LeMatBulk
+
+artifact = json.loads(Path("data/demo/spc_real_snapshot.json").read_text())
+dataset = LeMatBulk.from_records(artifact["records"], subset="compatible_pbe")
+
+candidate_slice = (
+    dataset
+    .filter_elements(include=["Ti", "Al", "N"])
+    .filter_complexity(max_nsites=16, max_nelements=3)
+    .create_slice("spc_tialn_candidates_v1", target="energy_above_hull")
+)
+
+print(candidate_slice.report())
+```
+
+## Architecture (conceptual)
+
+```text
+Raw dataset → MatterGraphDataset / Material → candidate slice / crystal graph / benchmark frame → scorecard or simulation job
+```
+
+## Roadmap
+
+High-level [ROADMAP.md](ROADMAP.md) covers connectors, the unified schema, workflow slicing, graph building, benchmark adapters, simulation interchange, and uncertainty. For the LeMaterial companion layer, see [docs/integrations/lematerial.md](docs/integrations/lematerial.md), and for local data see [docs/local-workbench.md](docs/local-workbench.md).
+
+## Packages
+
+| Package | Role |
+|--------|------|
+| `mattergraph-core` | Schema, normalization, `MatterGraphDataset`, `CandidateSlice`, crystal graphs, transparent `Scorecard`, `MaterialStore` |
+| `mattergraph-connectors` | MP, JARVIS, NOMAD public metadata, OPTIMADE, LeMat-Bulk companion adapter, bounded local CSV/JSONL import, OQMD stub |
+| `mattergraph-benchmarks` | Metrics, Matbench-style adapter (optional `matbench` install) |
+| `mattergraph-sim` | ASE / stub LAMMPS+QE around job specs |
+| `mattergraph-api` | FastAPI demo plus ephemeral local-dataset registry, graph summaries, slicing, audited ranking, export, and labeled CHGNet reference evidence |
+
+## License
+
+Apache 2.0 — see [LICENSE](LICENSE).

mattergraph-0.1.0/README.md

@@ -0,0 +1,170 @@
+# MatterGraph
+
+[![PyPI](https://img.shields.io/pypi/v/mattergraph)](https://pypi.org/project/mattergraph/)
+![Python](https://img.shields.io/badge/python-3.10%2B-blue)
+![License](https://img.shields.io/badge/license-Apache--2.0-green)
+[![Docs](https://github.com/cyrusmo/MatterGraph/actions/workflows/docs.yml/badge.svg)](https://cyrusmo.github.io/MatterGraph/)
+![Status](https://img.shields.io/badge/status-alpha-orange)
+
+MatterGraph is an open-source SDK and workbench for physics-aware materials workflows.
+
+It helps researchers and developers turn standardized materials datasets into graph-ready, benchmark-ready, and candidate-screening artifacts. MatterGraph is dataset-agnostic and supports multi-source workflows across public materials resources.
+
+LeMaterial is a flagship upstream companion: LeMaterial provides standardized materials datasets; MatterGraph provides the downstream workflow surface for inspection, filtering, graph export, slicing, and evaluation.
+
+It is designed for teams building:
+
+- materials screening and comparison tools
+- graph-based materials ML models
+- simulation-backed discovery workflows
+- uncertainty-aware engineering decision support
+
+MatterGraph is **not** a black-box “AI materials scientist.” It is **infrastructure** for transparent, physics-aware materials workflows.
+
+## Why MatterGraph?
+
+Materials data is fragmented across repositories, schemas, units, structures, and property definitions. MatterGraph provides a **common, provenance-aware layer** for turning raw materials records into normalized, ML-ready, simulation-aware material objects.
+
+## What it does
+
+- Ingest public materials datasets
+- Normalize formulas, structures, units, and properties
+- Convert crystal structures into **crystal graph** representations
+- Track property provenance and basic confidence
+- Support **transparent baseline** scorecards with auditable ranking behavior
+- Provide adapters for benchmarking and **simulation job specs** (e.g. ASE)
+- Expose a **small demo API** and **minimal web UI** for end-to-end exploration
+- Inspect, validate, graph, rank, and export small local CSV/JSONL datasets without uploading them
+
+## Scope
+
+The public repository focuses on transparent, reusable infrastructure for open materials workflows. Production-specific orchestration, hosting, and organization-specific workflows are out of scope for this demo.
+
+MatterGraph Core focuses on transparent workflow primitives and guardrails. Proprietary ranking, active learning, orchestration, model routing, and customer-specific decision workflows remain private.
+
+## Install
+
+```bash
+pip install mattergraph
+```
+
+That installs the public toolkit without provider-specific SDKs. Opt into only the connector
+SDKs you need:
+
+```bash
+pip install 'mattergraph[mp]'       # Materials Project SDK
+pip install 'mattergraph[jarvis]'   # JARVIS SDK
+pip install 'mattergraph[all]'      # all optional public connector SDKs
+```
+
+Install an individual package for a smaller application surface:
+
+```bash
+pip install mattergraph-core         # schema, normalization, graphs, scoring
+pip install mattergraph-connectors   # NOMAD, OPTIMADE, local data, LeMat-Bulk
+pip install mattergraph-sim          # ASE job specs and runners
+pip install mattergraph-benchmarks   # metrics and Matbench adapter
+pip install mattergraph-api          # FastAPI demo service
+```
+
+## Quickstart (from source)
+
+```bash
+git clone https://github.com/cyrusmo/MatterGraph.git
+cd MatterGraph
+python3 -m venv .venv
+source .venv/bin/activate
+pip install uv
+uv sync --all-packages --group dev --extra all
+# Optional: copy .env.example to .env and set MP_API_KEY for Materials Project
+export MATTERGRAPH_DEMO_DATA=data/demo/materials_sample.jsonl
+uv run uvicorn mattergraph_api.main:app --reload --host 0.0.0.0 --port 8000
+```
+
+For the deterministic public capability walkthrough, start the API and UI together:
+
+```bash
+./scripts/run_public_demo.sh
+```
+
+This runs a preflight-checked, checksummed snapshot of 24 real LeMaterial records at
+`http://127.0.0.1:5173` without network calls or API credentials. The snapshot preserves the
+upstream revision, immutable IDs, license, citation, and field-level provenance.
+
+The UI opens in **Guided demo** mode. Choose **Local workbench** to inspect a CSV or JSONL file
+up to 5 MiB / 5,000 rows. Imported datasets are ephemeral: normalized JSONL remains in memory,
+the registry is capped at eight entries and 32 MiB, and only the selected dataset is
+materialized. Imported content is never sent to an external service or written to disk.
+
+Example: rank candidates with a **transparent baseline scorecard** (pool-relative min–max
+objectives plus hard constraints).
+
+```python
+import json
+from pathlib import Path
+
+from mattergraph import Scorecard
+from mattergraph_connectors import LeMatBulk
+
+artifact = json.loads(Path("data/demo/spc_real_snapshot.json").read_text())
+store = LeMatBulk.from_records(
+    artifact["records"], subset="compatible_pbe"
+).to_material_store()
+scorecard = Scorecard(
+    objectives={
+        "density": {"direction": "minimize", "weight": 0.6},
+        "energy_above_hull": {"direction": "minimize", "weight": 0.4},
+    },
+    constraints={
+        "energy_above_hull": {"max": 0.05},
+        "max_force": {"max": 0.2},
+    },
+)
+df = scorecard.rank(store.materials)
+print(df.head(10))
+```
+
+Example: turn LeMaterial-style records into a reproducible candidate slice.
+
+```python
+import json
+from pathlib import Path
+
+from mattergraph_connectors import LeMatBulk
+
+artifact = json.loads(Path("data/demo/spc_real_snapshot.json").read_text())
+dataset = LeMatBulk.from_records(artifact["records"], subset="compatible_pbe")
+
+candidate_slice = (
+    dataset
+    .filter_elements(include=["Ti", "Al", "N"])
+    .filter_complexity(max_nsites=16, max_nelements=3)
+    .create_slice("spc_tialn_candidates_v1", target="energy_above_hull")
+)
+
+print(candidate_slice.report())
+```
+
+## Architecture (conceptual)
+
+```text
+Raw dataset → MatterGraphDataset / Material → candidate slice / crystal graph / benchmark frame → scorecard or simulation job
+```
+
+## Roadmap
+
+High-level [ROADMAP.md](ROADMAP.md) covers connectors, the unified schema, workflow slicing, graph building, benchmark adapters, simulation interchange, and uncertainty. For the LeMaterial companion layer, see [docs/integrations/lematerial.md](docs/integrations/lematerial.md), and for local data see [docs/local-workbench.md](docs/local-workbench.md).
+
+## Packages
+
+| Package | Role |
+|--------|------|
+| `mattergraph-core` | Schema, normalization, `MatterGraphDataset`, `CandidateSlice`, crystal graphs, transparent `Scorecard`, `MaterialStore` |
+| `mattergraph-connectors` | MP, JARVIS, NOMAD public metadata, OPTIMADE, LeMat-Bulk companion adapter, bounded local CSV/JSONL import, OQMD stub |
+| `mattergraph-benchmarks` | Metrics, Matbench-style adapter (optional `matbench` install) |
+| `mattergraph-sim` | ASE / stub LAMMPS+QE around job specs |
+| `mattergraph-api` | FastAPI demo plus ephemeral local-dataset registry, graph summaries, slicing, audited ranking, export, and labeled CHGNet reference evidence |
+
+## License
+
+Apache 2.0 — see [LICENSE](LICENSE).

mattergraph-0.1.0/_workspace_meta.py

@@ -0,0 +1,3 @@
+"""Meta-module so the root project can be built as a dependency-only metapackage."""
+
+__version__ = "0.1.0"

mattergraph-0.1.0/mattergraph.egg-info/PKG-INFO

@@ -0,0 +1,206 @@
+Metadata-Version: 2.4
+Name: mattergraph
+Version: 0.1.0
+Summary: Open-source materials data infrastructure for physics-aware ML and simulation workflows.
+Author: MatterGraph contributors
+License-Expression: Apache-2.0
+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
+Keywords: materials-science,materials-informatics,crystal-structure,dft,machine-learning,simulation
+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
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: mattergraph-core~=0.1.0
+Requires-Dist: mattergraph-connectors~=0.1.0
+Requires-Dist: mattergraph-benchmarks~=0.1.0
+Requires-Dist: mattergraph-sim~=0.1.0
+Requires-Dist: mattergraph-api~=0.1.0
+Provides-Extra: mp
+Requires-Dist: mattergraph-connectors[mp]~=0.1.0; extra == "mp"
+Provides-Extra: jarvis
+Requires-Dist: mattergraph-connectors[jarvis]~=0.1.0; extra == "jarvis"
+Provides-Extra: all
+Requires-Dist: mattergraph-connectors[all]~=0.1.0; extra == "all"
+Dynamic: license-file
+
+# MatterGraph
+
+[![PyPI](https://img.shields.io/pypi/v/mattergraph)](https://pypi.org/project/mattergraph/)
+![Python](https://img.shields.io/badge/python-3.10%2B-blue)
+![License](https://img.shields.io/badge/license-Apache--2.0-green)
+[![Docs](https://github.com/cyrusmo/MatterGraph/actions/workflows/docs.yml/badge.svg)](https://cyrusmo.github.io/MatterGraph/)
+![Status](https://img.shields.io/badge/status-alpha-orange)
+
+MatterGraph is an open-source SDK and workbench for physics-aware materials workflows.
+
+It helps researchers and developers turn standardized materials datasets into graph-ready, benchmark-ready, and candidate-screening artifacts. MatterGraph is dataset-agnostic and supports multi-source workflows across public materials resources.
+
+LeMaterial is a flagship upstream companion: LeMaterial provides standardized materials datasets; MatterGraph provides the downstream workflow surface for inspection, filtering, graph export, slicing, and evaluation.
+
+It is designed for teams building:
+
+- materials screening and comparison tools
+- graph-based materials ML models
+- simulation-backed discovery workflows
+- uncertainty-aware engineering decision support
+
+MatterGraph is **not** a black-box “AI materials scientist.” It is **infrastructure** for transparent, physics-aware materials workflows.
+
+## Why MatterGraph?
+
+Materials data is fragmented across repositories, schemas, units, structures, and property definitions. MatterGraph provides a **common, provenance-aware layer** for turning raw materials records into normalized, ML-ready, simulation-aware material objects.
+
+## What it does
+
+- Ingest public materials datasets
+- Normalize formulas, structures, units, and properties
+- Convert crystal structures into **crystal graph** representations
+- Track property provenance and basic confidence
+- Support **transparent baseline** scorecards with auditable ranking behavior
+- Provide adapters for benchmarking and **simulation job specs** (e.g. ASE)
+- Expose a **small demo API** and **minimal web UI** for end-to-end exploration
+- Inspect, validate, graph, rank, and export small local CSV/JSONL datasets without uploading them
+
+## Scope
+
+The public repository focuses on transparent, reusable infrastructure for open materials workflows. Production-specific orchestration, hosting, and organization-specific workflows are out of scope for this demo.
+
+MatterGraph Core focuses on transparent workflow primitives and guardrails. Proprietary ranking, active learning, orchestration, model routing, and customer-specific decision workflows remain private.
+
+## Install
+
+```bash
+pip install mattergraph
+```
+
+That installs the public toolkit without provider-specific SDKs. Opt into only the connector
+SDKs you need:
+
+```bash
+pip install 'mattergraph[mp]'       # Materials Project SDK
+pip install 'mattergraph[jarvis]'   # JARVIS SDK
+pip install 'mattergraph[all]'      # all optional public connector SDKs
+```
+
+Install an individual package for a smaller application surface:
+
+```bash
+pip install mattergraph-core         # schema, normalization, graphs, scoring
+pip install mattergraph-connectors   # NOMAD, OPTIMADE, local data, LeMat-Bulk
+pip install mattergraph-sim          # ASE job specs and runners
+pip install mattergraph-benchmarks   # metrics and Matbench adapter
+pip install mattergraph-api          # FastAPI demo service
+```
+
+## Quickstart (from source)
+
+```bash
+git clone https://github.com/cyrusmo/MatterGraph.git
+cd MatterGraph
+python3 -m venv .venv
+source .venv/bin/activate
+pip install uv
+uv sync --all-packages --group dev --extra all
+# Optional: copy .env.example to .env and set MP_API_KEY for Materials Project
+export MATTERGRAPH_DEMO_DATA=data/demo/materials_sample.jsonl
+uv run uvicorn mattergraph_api.main:app --reload --host 0.0.0.0 --port 8000
+```
+
+For the deterministic public capability walkthrough, start the API and UI together:
+
+```bash
+./scripts/run_public_demo.sh
+```
+
+This runs a preflight-checked, checksummed snapshot of 24 real LeMaterial records at
+`http://127.0.0.1:5173` without network calls or API credentials. The snapshot preserves the
+upstream revision, immutable IDs, license, citation, and field-level provenance.
+
+The UI opens in **Guided demo** mode. Choose **Local workbench** to inspect a CSV or JSONL file
+up to 5 MiB / 5,000 rows. Imported datasets are ephemeral: normalized JSONL remains in memory,
+the registry is capped at eight entries and 32 MiB, and only the selected dataset is
+materialized. Imported content is never sent to an external service or written to disk.
+
+Example: rank candidates with a **transparent baseline scorecard** (pool-relative min–max
+objectives plus hard constraints).
+
+```python
+import json
+from pathlib import Path
+
+from mattergraph import Scorecard
+from mattergraph_connectors import LeMatBulk
+
+artifact = json.loads(Path("data/demo/spc_real_snapshot.json").read_text())
+store = LeMatBulk.from_records(
+    artifact["records"], subset="compatible_pbe"
+).to_material_store()
+scorecard = Scorecard(
+    objectives={
+        "density": {"direction": "minimize", "weight": 0.6},
+        "energy_above_hull": {"direction": "minimize", "weight": 0.4},
+    },
+    constraints={
+        "energy_above_hull": {"max": 0.05},
+        "max_force": {"max": 0.2},
+    },
+)
+df = scorecard.rank(store.materials)
+print(df.head(10))
+```
+
+Example: turn LeMaterial-style records into a reproducible candidate slice.
+
+```python
+import json
+from pathlib import Path
+
+from mattergraph_connectors import LeMatBulk
+
+artifact = json.loads(Path("data/demo/spc_real_snapshot.json").read_text())
+dataset = LeMatBulk.from_records(artifact["records"], subset="compatible_pbe")
+
+candidate_slice = (
+    dataset
+    .filter_elements(include=["Ti", "Al", "N"])
+    .filter_complexity(max_nsites=16, max_nelements=3)
+    .create_slice("spc_tialn_candidates_v1", target="energy_above_hull")
+)
+
+print(candidate_slice.report())
+```
+
+## Architecture (conceptual)
+
+```text
+Raw dataset → MatterGraphDataset / Material → candidate slice / crystal graph / benchmark frame → scorecard or simulation job
+```
+
+## Roadmap
+
+High-level [ROADMAP.md](ROADMAP.md) covers connectors, the unified schema, workflow slicing, graph building, benchmark adapters, simulation interchange, and uncertainty. For the LeMaterial companion layer, see [docs/integrations/lematerial.md](docs/integrations/lematerial.md), and for local data see [docs/local-workbench.md](docs/local-workbench.md).
+
+## Packages
+
+| Package | Role |
+|--------|------|
+| `mattergraph-core` | Schema, normalization, `MatterGraphDataset`, `CandidateSlice`, crystal graphs, transparent `Scorecard`, `MaterialStore` |
+| `mattergraph-connectors` | MP, JARVIS, NOMAD public metadata, OPTIMADE, LeMat-Bulk companion adapter, bounded local CSV/JSONL import, OQMD stub |
+| `mattergraph-benchmarks` | Metrics, Matbench-style adapter (optional `matbench` install) |
+| `mattergraph-sim` | ASE / stub LAMMPS+QE around job specs |
+| `mattergraph-api` | FastAPI demo plus ephemeral local-dataset registry, graph summaries, slicing, audited ranking, export, and labeled CHGNet reference evidence |
+
+## License
+
+Apache 2.0 — see [LICENSE](LICENSE).

mattergraph-0.1.0/mattergraph.egg-info/SOURCES.txt

@@ -0,0 +1,10 @@
+LICENSE
+README.md
+_workspace_meta.py
+pyproject.toml
+mattergraph.egg-info/PKG-INFO
+mattergraph.egg-info/SOURCES.txt
+mattergraph.egg-info/dependency_links.txt
+mattergraph.egg-info/requires.txt
+mattergraph.egg-info/top_level.txt
+tests/test_release_checks.py

mattergraph-0.1.0/mattergraph.egg-info/dependency_links.txt

@@ -0,0 +1 @@
+

mattergraph-0.1.0/mattergraph.egg-info/requires.txt

@@ -0,0 +1,14 @@
+mattergraph-core~=0.1.0
+mattergraph-connectors~=0.1.0
+mattergraph-benchmarks~=0.1.0
+mattergraph-sim~=0.1.0
+mattergraph-api~=0.1.0
+
+[all]
+mattergraph-connectors[all]~=0.1.0
+
+[jarvis]
+mattergraph-connectors[jarvis]~=0.1.0
+
+[mp]
+mattergraph-connectors[mp]~=0.1.0

mattergraph-0.1.0/mattergraph.egg-info/top_level.txt

@@ -0,0 +1 @@
+_workspace_meta

mattergraph-0.1.0/pyproject.toml

@@ -0,0 +1,124 @@
+[project]
+name = "mattergraph"
+version = "0.1.0"
+description = "Open-source materials data infrastructure for physics-aware ML and simulation workflows."
+readme = "README.md"
+requires-python = ">=3.10"
+license = "Apache-2.0"
+authors = [{ name = "MatterGraph contributors" }]
+keywords = [
+  "materials-science",
+  "materials-informatics",
+  "crystal-structure",
+  "dft",
+  "machine-learning",
+  "simulation",
+]
+classifiers = [
+  "Development Status :: 3 - Alpha",
+  "Intended Audience :: Science/Research",
+  "Operating System :: OS Independent",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+  "Topic :: Scientific/Engineering :: Chemistry",
+  "Topic :: Scientific/Engineering :: Physics",
+]
+dependencies = [
+  "mattergraph-core~=0.1.0",
+  "mattergraph-connectors~=0.1.0",
+  "mattergraph-benchmarks~=0.1.0",
+  "mattergraph-sim~=0.1.0",
+  "mattergraph-api~=0.1.0",
+]
+
+[project.optional-dependencies]
+mp = ["mattergraph-connectors[mp]~=0.1.0"]
+jarvis = ["mattergraph-connectors[jarvis]~=0.1.0"]
+all = ["mattergraph-connectors[all]~=0.1.0"]
+
+[dependency-groups]
+dev = [
+  "pytest>=8.0",
+  "pytest-asyncio>=0.24.0",
+  "pytest-cov>=4.0",
+  "ruff>=0.4.0",
+  "httpx>=0.27.0",
+  "psutil>=6.0",
+  "pyyaml>=6.0",
+]
+docs = [
+  "mkdocs>=1.6",
+  "mkdocs-material>=9.5",
+  "pymdown-extensions>=10.0",
+]
+
+[tool.uv.workspace]
+members = [
+  "packages/mattergraph-core",
+  "packages/mattergraph-connectors",
+  "packages/mattergraph-benchmarks",
+  "packages/mattergraph-sim",
+  "packages/mattergraph-api",
+]
+
+[tool.uv.sources]
+mattergraph-core = { workspace = true }
+mattergraph-connectors = { workspace = true }
+mattergraph-benchmarks = { workspace = true }
+mattergraph-sim = { workspace = true }
+mattergraph-api = { workspace = true }
+
+[project.urls]
+Homepage = "https://github.com/cyrusmo/MatterGraph"
+Repository = "https://github.com/cyrusmo/MatterGraph"
+Issues = "https://github.com/cyrusmo/MatterGraph/issues"
+Changelog = "https://github.com/cyrusmo/MatterGraph/blob/main/CHANGELOG.md"
+
+[build-system]
+requires = ["setuptools>=77", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools]
+py-modules = ["_workspace_meta"]
+
+[tool.ruff]
+line-length = 100
+target-version = "py310"
+exclude = ["*.ipynb", ".venv"]
+
+[tool.ruff.lint]
+select = ["E", "F", "I", "UP", "B"]
+
+[tool.pytest.ini_options]
+testpaths = ["packages", "tests"]
+pythonpath = ["packages/mattergraph-core", "packages/mattergraph-connectors", "packages/mattergraph-benchmarks", "packages/mattergraph-sim", "packages/mattergraph-api"]
+asyncio_mode = "auto"
+asyncio_default_fixture_loop_scope = "function"
+markers = ["memory_budget: process-level RSS budget gate (run explicitly in CI)"]
+filterwarnings = [
+  "ignore:Set OLD_ERROR_HANDLING to false and catch the errors directly.:DeprecationWarning:spglib",
+]
+
+[tool.coverage.run]
+source = [
+  "mattergraph",
+  "mattergraph_connectors",
+  "mattergraph_benchmarks",
+  "mattergraph_sim",
+  "mattergraph_api",
+]
+omit = ["*/tests/*"]
+
+[tool.coverage.report]
+# The floor sits just under current coverage: it catches regressions without
+# blocking unrelated work. Raise it as connector and graph tests land.
+fail_under = 70
+show_missing = true
+exclude_lines = [
+  "pragma: no cover",
+  "if TYPE_CHECKING:",
+  "raise NotImplementedError",
+  "if __name__ == .__main__.:",
+]

mattergraph-0.1.0/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+

mattergraph-0.1.0/tests/test_release_checks.py

@@ -0,0 +1,111 @@
+from __future__ import annotations
+
+import importlib.util
+import json
+import sys
+from email.message import Message
+from pathlib import Path
+
+import pytest
+
+MODULE_PATH = Path(__file__).parents[1] / "scripts" / "release_checks.py"
+SPEC = importlib.util.spec_from_file_location("mattergraph_release_checks", MODULE_PATH)
+assert SPEC is not None and SPEC.loader is not None
+release_checks = importlib.util.module_from_spec(SPEC)
+sys.modules[SPEC.name] = release_checks
+SPEC.loader.exec_module(release_checks)
+
+EXPECTED_PACKAGES = release_checks.EXPECTED_PACKAGES
+ReleaseCheckError = release_checks.ReleaseCheckError
+_validate_requirement = release_checks._validate_requirement
+check_install_report = release_checks.check_install_report
+normalize_name = release_checks.normalize_name
+select_artifacts = release_checks.select_artifacts
+
+
+def _write_report(path: Path, host: str) -> None:
+  payload = {
+    "install": [
+      {
+        "metadata": {"name": name, "version": "0.1.0"},
+        "download_info": {"url": f"https://{host}/packages/{name}-0.1.0.whl"},
+      }
+      for name in sorted(EXPECTED_PACKAGES)
+    ]
+  }
+  path.write_text(json.dumps(payload))
+
+
+def test_install_report_requires_all_packages_from_target_index(tmp_path: Path) -> None:
+  report = tmp_path / "install-report.json"
+  _write_report(report, "test-files.pythonhosted.org")
+
+  check_install_report(report, "testpypi", "0.1.0")
+
+
+def test_install_report_rejects_wrong_package_origin(tmp_path: Path) -> None:
+  report = tmp_path / "install-report.json"
+  _write_report(report, "files.pythonhosted.org")
+
+  with pytest.raises(ReleaseCheckError, match="test-files.pythonhosted.org"):
+    check_install_report(report, "testpypi", "0.1.0")
+
+
+@pytest.mark.parametrize(
+  "requirement",
+  [
+    "mattergraph-core",
+    "mattergraph-core>=0.1.0",
+    "mattergraph-core @ file:///tmp/mattergraph-core",
+  ],
+)
+def test_internal_requirements_must_use_compatible_registry_versions(requirement: str) -> None:
+  with pytest.raises(ReleaseCheckError):
+    _validate_requirement(requirement, "0.1.0", Path("artifact.whl"))
+
+
+def test_distribution_names_use_pep_503_normalization() -> None:
+  assert normalize_name("MatterGraph_API") == "mattergraph-api"
+
+
+def test_select_artifacts_isolates_one_wheel_and_sdist(
+  tmp_path: Path, monkeypatch: pytest.MonkeyPatch
+) -> None:
+  dist = tmp_path / "dist"
+  dist.mkdir()
+  artifacts = []
+  for package in sorted(EXPECTED_PACKAGES):
+    for kind, suffix in (("wheel", ".whl"), ("sdist", ".tar.gz")):
+      path = dist / f"{package}-0.1.0{suffix}"
+      path.write_text(f"{package}-{kind}")
+      message = Message()
+      message["Name"] = package
+      artifacts.append(
+        release_checks.ArtifactMetadata(path=path, kind=kind, message=message, raw="")
+      )
+  monkeypatch.setattr(release_checks, "load_artifacts", lambda _: artifacts)
+
+  output = tmp_path / "publish-dist"
+  select_artifacts(dist, "MatterGraph_API", output)
+
+  assert sorted(path.name for path in output.iterdir()) == [
+    "mattergraph-api-0.1.0.tar.gz",
+    "mattergraph-api-0.1.0.whl",
+  ]
+
+
+def test_select_artifacts_rejects_unknown_package(tmp_path: Path) -> None:
+  with pytest.raises(ReleaseCheckError, match="Unknown MatterGraph package"):
+    select_artifacts(tmp_path / "dist", "not-mattergraph", tmp_path / "publish-dist")
+
+
+def test_testpypi_install_does_not_mix_dependency_indexes() -> None:
+  workflow = (Path(__file__).parents[1] / ".github" / "workflows" / "release.yml").read_text()
+
+  assert "--extra-index-url" not in workflow
+  assert "--index-url https://pypi.org/simple/" in workflow
+  assert "--index-url https://test.pypi.org/simple/" in workflow
+  assert "--no-deps" in workflow
+  assert "verify_existing" in workflow
+  for package in EXPECTED_PACKAGES:
+    assert f'"{package}==0.1.0"' in workflow