phasesresearchlab / dfttk Goto Github PK
View Code? Open in Web Editor NEWDensity functional theory workflows for finite temperature thermodynamics based on atomate workflows.
License: MIT License
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yiwang62 sjtuzhanglei chuliangfu hitliaomq shunlishang leftshore1224 zhengyongping rachelelim nityasagarjena amkrajewskidfttk's Issues
custodian=>2023.5.* lost compatibility
When attempting to run DFTTK with all dependencies at current versions, an import error is thrown because the custodian removed one of the VASP error handlers in this' May release. Downgrading to 2023.3.10 fixes the issue.
Pass magnetic moments through to phonopy so AFM ordering can break symmetries correctly in generated structures
Use thermal electronic contribution in Gibbs energy workflow
Phonopy implemented this relatively recently. It would be nice to be able to remove some internal code and depend on phonopy for this as well.
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