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Add elastic workflow for FHI-aims #871

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merged 3 commits into from
Jul 18, 2024
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tpurcell90
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Summary

  1. Create the workflow for FHI-aims
  2. Add a new property for sign of the stress tensor. VASP uses the opposite sign
    from FHI-aims

Additional dependencies introduced (if any)

None

TODO (if any)

None

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
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1) Create the workflow for FHI-aims
2) Add a new property for sign of the stress tensor. VASP uses the opposite sign
   from FHI-aims
@tpurcell90
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Are any changes needed for this PR?

@tpurcell90
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ready to merge?

@JaGeo
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JaGeo commented Jul 1, 2024

As this is a larger pull request, @utf needs to check and decide.

@utf
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utf commented Jul 18, 2024

This looks great, thanks @tpurcell90.

@utf utf merged commit aaa1f7b into materialsproject:main Jul 18, 2024
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BryantLi-BLI pushed a commit to BryantLi-BLI/atomate2 that referenced this pull request Jul 29, 2024
1) Create the workflow for FHI-aims
2) Add a new property for sign of the stress tensor. VASP uses the opposite sign
   from FHI-aims
@utf utf added the feature A new feature being added label Aug 20, 2024
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3 participants