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tdpham2 merged 1 commit into from
Sep 5, 2026
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docs: add calculation examples #19

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4 changes: 4 additions & 0 deletions .github/workflows/ci.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -28,6 +28,10 @@ jobs:
run: |
ruff check tests/test_api*.py tests/test_foundations.py tests/test_operation_cli.py tests/test_mcp_api.py tests/test_packaged_resources.py tests/test_unified_smoke.py tests/fixtures/*.py examples/unified_smoke.py
ruff format --check tests/test_api*.py tests/test_foundations.py tests/test_operation_cli.py tests/test_mcp_api.py tests/test_packaged_resources.py tests/test_unified_smoke.py tests/fixtures/*.py examples/unified_smoke.py
- name: Check calculation examples
run: |
ruff check tests/test_calculation_examples.py examples/zeopp.py examples/graspa.py examples/graspa_mixture_setup.py examples/mlip.py
ruff format --check tests/test_calculation_examples.py examples/zeopp.py examples/graspa.py examples/graspa_mixture_setup.py examples/mlip.py

test:
runs-on: ubuntu-latest
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8 changes: 8 additions & 0 deletions README.md
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Expand Up @@ -95,6 +95,14 @@ matkit mlip run-batch --input-dir cifs --backend nvalchemi-mace \
--checkpoint medium --device cuda --batch-size 16
```

### Calculation examples

The [calculation examples guide](examples/README.md) covers Zeo++ pore analysis
and screening, pure-component gRASPA execution and pressure sweeps, mixture
preparation, and MLIP evaluation/relaxation/batches across all three current
backends. It includes runnable Python programs, equivalent CLI specifications,
and result inspection using public MatKit interfaces.

### GPU examples

[`examples/mlip_gpu.py`](examples/mlip_gpu.py) runs one backend per Python
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