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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Dependencies pyproject.toml #491

Closed galjos closed 6 days ago

galjos commented 6 days ago

Please put the dependencies in the pyproject.toml. This would make the installation way easier. Thanks.

[project]
dependencies = [
...
]
ilyes319 commented 6 days ago

We are using the setup.cfg for installation and the dependencies are there. In which way would your change make it simpler?

galjos commented 6 days ago

Didn't see that. Then, please delete the dependency installation from your README.md, this confused me. And if we are already there, can you include torch-dftd to your dependencies.

ilyes319 commented 6 days ago

This is an optional dependency, only used for a very restricted part of the code. As written in the readme, the recommended way to install mace is through pypi that will automatically resolved dependencies.

galjos commented 6 days ago

Ok, then thanks for your time.