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need to adjust [project.optional-dependencies] section in  pyproject.toml for [strict] installation of autoplex.
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QuantumChemist authored May 6, 2024
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Expand Up @@ -33,3 +33,16 @@ Software for generating and benchmarking machine learning (ML) based interatomic
6. To run pre-commit on a specific file, use `pre-commit run --files path/to/your/modified/module/`

Please check out atomate2 for example code (https://github.com/materialsproject/atomate2)

# Installation
autoplex relies on the atomate2 and ase frameworks.

Deverlopers installation: Navigate to autoplex and install it by `pip install -e .[strict] python==3.11`.

Alternatively, the dependencies atomate2 and ase can be installed individually via
```bash
pip install atomate2

pip install ase@git+https://gitlab.com/ase/ase.git@aae51d57721847624cea569f3a2d4bb6aa5032b4
```

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