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Update MACE to 0.3.6 #1032

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merged 1 commit into from
Oct 30, 2024
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orionarcher
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@orionarcher orionarcher commented Oct 28, 2024

Summary

This is a simple update to the MACE version, as mentioned in PR #1023.

Checklist

Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.

Before a pull request can be merged, the following items must be checked:

  • Code is in the standard Python style.
    The easiest way to handle this is to run the following in the correct sequence on
    your local machine. Start with running ruff and ruff format on your new code. This will
    automatically reformat your code to PEP8 conventions and fix many linting issues.
  • Doc strings have been added in the Numpy docstring format.
    Run ruff on your code.
  • Type annotations are highly encouraged. Run mypy to
    type check your code.
  • Tests have been added for any new functionality or bug fixes.
  • All linting and tests pass.

Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit install and a check will be run prior to allowing commits.

@JaGeo
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JaGeo commented Oct 29, 2024

@orionarcher Thanks. Could you update the other mace installation above as well? "forcefields"

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JaGeo commented Oct 30, 2024

Okay, decided to keep it this loose in case people want to switch to one of the other versions as well. Both should work.

@JaGeo JaGeo merged commit 42bc7b8 into materialsproject:main Oct 30, 2024
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@orionarcher
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orionarcher commented Oct 30, 2024

Thanks @JaGeo

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JaGeo commented Oct 30, 2024

😀 Sure!

@utf utf added the house-keeping Formatting and code quality tweaks label Nov 12, 2024
hrushikesh-s pushed a commit to hrushikesh-s/atomate2 that referenced this pull request Nov 16, 2024
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3 participants