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very simple base script #7

Merged
merged 1 commit into from
Aug 13, 2024
Merged

very simple base script #7

merged 1 commit into from
Aug 13, 2024

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soge8904
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Summary

I tried to copy the same functionalities as the qchem base code, incorporating JDFTXInfile.py, which seems to do most of the actual work. I kept the input parameters and the input structure as different attributes. I'm not 100% sure if this works with the rest of pymatgen or if they need to be combined.

TODO (if any)

A lot more error checking can be introduced.

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.

@cote3804 cote3804 merged commit 2ad2dbd into main Aug 13, 2024
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2 participants