Add the PseudoDojoFamily functionality
#26
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URL code is a bit of a joke now, but it gets the job done. |
sphuber
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Dec 8, 2020
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The Pseudo Dojo project provides multiple pseudopotential family configurations for the functionals LDA, PBE and PBEsol. In addition, it also provides families with various treatments for relativistic effects and the pseudopotentials come in various formats, including PSP8, PSML, UPF and JthXML. Just like the SSSP project, Pseudo Dojo provides recommended cutoffs for plane waves and the charge density. A new pseudopotential family class `PseudoDojoFamily` is added that implements the logic to define valid configurations and how to retrieve the pseudopotentials and recommended cutoffs that come with it. Currently, certain configurations that are in principle valid, as in they correspond to an existing family, are commented out. This is because they are currently inconsistent. Either cutoffs are missing or the md5 listed in the metadata does not match that of the included pseudopotential files. Once these problems are addressed on the Pseudo Dojo source, they can be uncommented such that they become available for installation through this plugin. Any family can be installed through `aiida-pseudo install pseudo-dojo` which exposes options to select the desired configuration.
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Alright, let's get this show on the road! Thanks a lot for the great work @zooks97 . I just realized that it would be nice to get a list of valid configurations from the command line, because now when you ask for an invalid one, it just says that but doesn't give a lot of info. But we keep that for a future feature.
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Fixes #14