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nomad-coe / nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
https://nomad-lab.eu
Apache License 2.0
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nomad.yaml option to disable POTCAR stripping for Oasis #25

Closed ondracka closed 2 years ago

ondracka commented 2 years ago

This is only needed for upstream NOMAD but not for Oasis with restricted access.

Also the current download of entries with POTCAR is a bit inconsistent in upstream NOMAD. If someone who is not an author of some VASP entry downloads it, he will only get the POTCAR.stripped file as expected. However, if the author downloads it back he will get back both the normal POTCAR as well as the stripped one. I'm not sure if it makes sense to actually include both, I would expect to get just the POTCAR... but that is just a very minor thing.

markus1978 commented 2 years ago

We are currently discussing to actually remove the original POTCAR file altogether (due to licensing restrictions). Of course that could be handled differently on an Oasis. For example, we could optionalize the whole POTCAR handling complexly and strip/remove only on the central NOMAD. However, this would put some responsibility on the Oasis maintainers as they have to make sure that the files are only used by people that have the VASP license.

ondracka commented 2 years ago

From my point of view an opt-in option for Oasis to disable the special treatment of POTCARs should be OK, but than again if the VASP license actually mandates that no one without active license should be able to download any POTCAR under any circumstances, than this could not be reasonable enforced so yeah, just delete it...