Modifying the EOS workchain so that i works with alloys #62
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added 3 commits
December 2, 2020 17:51
(WIP) changing instances of .format for f-strings. Changing the rescale routine to use pymatgen so that it works with alloys. Addresses JuDFTteam#61.
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Thanks @JPchico. Looks good to me and I will merge it in now. |
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Changes the rescaling functions so that they work with
pymatgeninstead of withaseso that they can work with alloys, sinceasecannot handle fractional occupations. Fixes #61Added
pre-commitconfiguration to follow formatting standard fromaiida-core.Modified the formatting to follow more closely what is being done in aiida-core.