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hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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Fix gzip contcar issue #745

Closed fraricci closed 2 years ago

fraricci commented 2 years ago

This should fix the issue of the interpolation FW which currently does not find the CONTCAR file if its gzipped. If the CONTCAR file is not gzipped, it still works fine.

More generally, this fix allows CopyFilesFromCalcLoc to decompress compressed file after copy if wanted.

This fix should solve previous raised issues (I can find them back now).

itsduowang commented 2 years ago

Thanks @fraricci for your contribution. I will merge this PR now and please let me know if there is any further problems or questions. Cheers! : )