various fixes #161
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various fixes #161
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SamCox822
commented
Nov 1, 2024
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SamCox822
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- default pressure=1
- auto-update precommit
- pqa local only -> remove unnecessary api key checks
SamCox822
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qcampbel
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Nov 1, 2024
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I read through all changes and all seem logical. While you're at it, can you also fix
- RGY tool, the fig paths are saved in path registry without ‘png’
- simulation tool to return a list of available forcefield files if the FF arguments are incorrect. you can find the list on top of that file, I believe
I can fix them for you later this afternoon or Monday if you're too busy
can we fix those in a separate PR since they're unrelated? I'd like to get this PR merged in ASAP as it causes a common error with claude LLMs and I'll need to rerun them with this error |
qcampbel
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Nov 4, 2024
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Jan 15, 2025
* Update uniprot.py (#157) * various fixes (#161) * more various fixes (rgy) (#162) --------- Co-authored-by: Sam Cox <[email protected]>
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