JDFTXOutputs.bandstructure: BandStructure#4413
Merged
shyuep merged 3 commits intomaterialsproject:masterfrom May 23, 2025
Merged
JDFTXOutputs.bandstructure: BandStructure#4413shyuep merged 3 commits intomaterialsproject:masterfrom
JDFTXOutputs.bandstructure: BandStructure#4413shyuep merged 3 commits intomaterialsproject:masterfrom
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…ture` if successfully stores 'eigenvals' and 'kpts'. Initializes projections in `BandStructure` if successfully stores 'bandprojections'.
JDFTXOutputs.bandstructure: BandStructure
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Summary
Major changes:
-- Currently only able to obtain from the 'bandProjections' file
bandstructureattribute to JDFTXOutputs-- Standard pymatgen
BandStrucureobject-- Request-able as a
store_var, but functions slightly differently--- Ensures 'eigenvals' and 'kpts' are in
store_varsand then is deleted-- Initialized if JDFTXOutputs has successfully stored at least 'kpts' and 'eigenvals'
-- Fills
projectionsfield if also has stored 'bandProjections'wk_listtoJDFTXOutputs-- List of weights for each k-point
-- Currently doesn't have a use, but will be helpful for
ElecDatainitializing incrawfishTodos
BandStructureSymmLine(s) for calculations with explicitly defined 'kpoint' tags, as using 'kpoint's instead ofkpoint-foldingis most likely an indicator of a band-structure calculation