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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Request for "Download all" button on Pseudopotential Library website #113

Open djstaros opened 2 days ago

djstaros commented 2 days ago

Hi all,

I think it might be nice at some point in the future to add a "Download all" button to the PP website which downloads all the available pseudos for the currently available elements. Perhaps eventually options to filter those which are downloaded based either on extension (.upf) or on type (e.g. "soft") would also be good to safeguard to some extent against indiscriminate/inappropriate use of various flavors of pseudos.

My thinking is in the context of databasing or automated DFT (or of course QMC) calculations of different solids which utilize the ccECP's. Is there currently any discussion regarding such a feature?

prckent commented 1 day ago

Good point Dan. We could add automation to the website or perhaps create releases on GitHub with the potentials and basis sets as uploaded assets. Is there another pseudopotential site that you use and that is regularly updated with a preferred implementation of this?