Add missing directory kwarg on QCJob run() method
#323
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janosh
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janosh
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Mar 12, 2024
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@janosh: Yeah, it would be nice. I must admit, my familiarity is primarily with the VASP modules, so I'm not sure how viable/not viable it would be to address. I imagine it would involve a fair bit of monkeypatching. |
Andrew-S-Rosen
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Mar 12, 2024
## Summary of Changes Call Custodian directly rather than via a subprocess for Q-Chem. Requires: - materialsproject/custodian#323 - Custodian > 2024.2.15 ### Checklist - [X] I have read the ["Guidelines" section](https://quantum-accelerators.github.io/quacc/dev/contributing.html#guidelines) of the contributing guide. Don't lie! 😉 - [X] My PR is on a custom branch and is _not_ named `main`. - [X] I have added relevant, comprehensive [unit tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests). ### Notes - Your PR will likely not be merged without proper and thorough tests. - 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). --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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Summary
The
QCJobclass'run()method was missing adirectorykeyword argument, which is needed in order to have thesubprocesscall run in the pre-specified directory.