Bugfix for Vasprun reading with POTCAR for chemical shift calculations#3204
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MichaelWolloch wants to merge 7 commits intomaterialsproject:masterfrom
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Bugfix for Vasprun reading with POTCAR for chemical shift calculations#3204MichaelWolloch wants to merge 7 commits intomaterialsproject:masterfrom
MichaelWolloch wants to merge 7 commits intomaterialsproject:masterfrom
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…ectly handl the edge case of a chemical shift calculation with an associated POTCAR in the same directory. Also added a test for this and added back internal hash testing for POTCARs.
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Thanks for your contribution. However, we have moved this to pymatgen-core. Please resubmit a PR there when ready. |
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Summary
Major changes:
This work is a result of updating atomate to work with the newest pymatgen and custodian releases and figuring out a hard to spot bug that was present there since May. Please see hackingmaterials/atomate#778 (comment) for details.
Another discussion related to this was taking place in #3068. There the hashing system was (hotly) debated and the initial problem was fixed (afaik). I still think that this PR has a nicer version, which is easy to read and preserves the internal hashes. This is why I re-enabled that unit-test. However, I am fine with commenting that out again or use the new
PMG_POTCAR_CHECKSenvironmental variable to make it conditional?