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JDFTXOutputs.bandstructure: BandStructure#4413

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shyuep merged 3 commits intomaterialsproject:masterfrom
benrich37:outputs-bandstructure
May 23, 2025
Merged

JDFTXOutputs.bandstructure: BandStructure#4413
shyuep merged 3 commits intomaterialsproject:masterfrom
benrich37:outputs-bandstructure

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Summary

Major changes:

  • feature 1: Added 'kpts' storable variable to JDFTXOutputs
    -- Currently only able to obtain from the 'bandProjections' file
  • feature 2: Added bandstructure attribute to JDFTXOutputs
    -- Standard pymatgen BandStrucure object
    -- Request-able as a store_var, but functions slightly differently
    --- Ensures 'eigenvals' and 'kpts' are in store_vars and then is deleted
    -- Initialized if JDFTXOutputs has successfully stored at least 'kpts' and 'eigenvals'
    -- Fills projections field if also has stored 'bandProjections'
  • feature 3: Added wk_list to JDFTXOutputs
    -- List of weights for each k-point
    -- Currently doesn't have a use, but will be helpful for ElecData initializing in crawfish

Todos

  • feature 1: Add reading 'kpts' from the standalone 'kPts' file dumped by JDFTx
  • feature 2: Outline how we might initialize BandStructureSymmLine(s) for calculations with explicitly defined 'kpoint' tags, as using 'kpoint's instead of kpoint-folding is most likely an indicator of a band-structure calculation

benrich37 and others added 2 commits May 17, 2025 19:09
…ture` if successfully stores 'eigenvals' and 'kpts'. Initializes projections in `BandStructure` if successfully stores 'bandprojections'.
@benrich37 benrich37 requested review from mkhorton and shyuep as code owners May 19, 2025 20:36
@benrich37 benrich37 changed the title JDFTXOutputs - bandstructure JDFTXOutputs.bandstructure: BandStructure May 19, 2025
@shyuep shyuep enabled auto-merge (squash) May 20, 2025 13:33
@shyuep shyuep disabled auto-merge May 23, 2025 00:21
@shyuep shyuep merged commit 12c573a into materialsproject:master May 23, 2025
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@benrich37 benrich37 deleted the outputs-bandstructure branch May 23, 2025 00:21
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2 participants