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Abinit workflows: static, non-scf and relaxation.#2

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VicTrqt wants to merge 215 commits into
mainfrom
abinit_dfpt
Open

Abinit workflows: static, non-scf and relaxation.#2
VicTrqt wants to merge 215 commits into
mainfrom
abinit_dfpt

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@VicTrqt
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@VicTrqt VicTrqt commented May 8, 2026

Summary

Include a summary of major changes in bullet points:

  • Feature 1
  • Fix 1

Additional dependencies introduced (if any)

  • List all new dependencies needed and justify why. While adding dependencies that bring
    significantly useful functionality is perfectly fine, adding ones that add trivial
    functionality, e.g., to use one single easily implementable function, is frowned upon.
    Justify why that dependency is needed. Especially frowned upon are circular dependencies.

TODO (if any)

If this is a work-in-progress, write something about what else needs to be done.

  • Feature 1 supports A, but not B.

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.

emarazzi and others added 30 commits September 26, 2025 08:55
1st round of guido's review + linting
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4 participants