The VASP recipes are the only ones with relax_cell = True as default
#1887
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Andrew-S-Rosen
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Mar 17, 2024
Closes #1887. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Andrew-S-Rosen
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Jun 25, 2024
…ipes (#2299) ## Summary of Changes As noted in #1887, the VASP recipes are the only ones throughout quacc with `relax_cell = True` by default (namely: `relax_job` and `ase_relax_job`). This can lead to unexpected behavior for users that run multiple codes in quacc. To streamline things, eventually we will make `relax_cell = False` by default. This would be a notable breaking change, so we will not do so for some time. The warning may be perceived as annoying, but it is perhaps worthwhile. ### Requirements - Your PR should be focused on a [single feature addition or bugfix](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/getting-started/best-practices-for-pull-requests#write-small-prs). - Your PR should have relevant, comprehensive [unit tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests). - Your PR should be on a custom branch and _not_ be named `main`. ### Notes - Before contributing for the first time, read the ["Guidelines" section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines). - If you are an external contributor, you will see a comment from [@buildbot-princeton](https://github.com/buildbot-princeton). This is solely for the maintainers. - When your code is ready for review, ping one of the [active maintainers](https://quantum-accelerators.github.io/quacc/about/contributors.html#active-maintainers).
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What would you like to report?
All the recipes with
relax_cell: boolas a keyword argument default toFalseexcept for VASP, where it defaults toTrue. This may lead to potentially confusing behavior for users of multiple sets of recipes.This one is a bit messy to deal with since it would be a major breaking change either way. I'm just going to log it here for now.
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