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ulissigroup / GASpy

GNU Lesser General Public License v3.0
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Avoid producing electronic log files from the start #95

Closed samueldy closed 4 years ago

samueldy commented 4 years ago

vasp_functions.py._perform_relaxation seems to always delete electronic log files (CHG, CHGCAR, WAVECAR) after the relaxation is done.

https://github.com/ulissigroup/GASpy/blob/6977f75943db7c768260416a735617a8edfaf4c8/gaspy/vasp_functions.py#L318-L327

Writing these files at the end of a relaxation can take a lot of time and might cause a Firework to fizzle due to exceeding a Slurm time limit. As these files seem to always be deleted after relaxation, I think it would be better to specify dict(lwave=False, lcharg=False) in gaspy.defaults, or merge these settings into vasp_flags at runtime.

Thoughts?

ktran9891 commented 4 years ago

Yes, we noticed that a few months ago but never bothered to change it. Thanks for letting us know how it is affecting you adversely.

Would you be comfortable submitting a PR, or would you like someone on the Ulissi team to handle it?

samueldy commented 4 years ago

Sure, I'll draft a PR.

samueldy commented 4 years ago

Do you have an autopep8 config file for this repo? I'm trying to format my additions and it's changing other things in the file.

ktran9891 commented 4 years ago

We don't have an autopep8 at the moment. We do use flake8. Let me see if I can grab a config real quick.

ktran9891 commented 4 years ago

If it autochanges some other parts of files using this .flake8 config, then let it go ahead and I'll take a look in the PR.

samueldy commented 4 years ago

Sounds good. Thanks!

ktran9891 commented 4 years ago

Resolved as per #96