Code

Bands#12

Code

Open

WuyihanVictor wants to merge 6 commits intoepfl-matmat:masterepfl-matmat/AiidaDFTK.jl:masterfrom WuyihanVictor:bandsWuyihanVictor/AiidaDFTK.jl:bandsCopy head branch name to clipboard

+107-16

Commits

Commits on Mar 7, 2024

• initial commit for compute_bands, take in an explicit kpath, store kpath eigenvalues occupations

  WuyihanVictor

  committed
  3c7a850

  Copy full SHA for 3c7a850

Commits on Mar 12, 2024

• add scf maxtime

  WuyihanVictor

  committed
  0769022

  Copy full SHA for 0769022

Commits on Apr 21, 2024

• check SCF convergence before POSTSCF, and output SCF JSON after JLD2

  WuyihanVictor

  committed
  882f47b

  Copy full SHA for 882f47b

Commits on Apr 29, 2024

• save compute_bands.json

  WuyihanVictor

  committed
  adae54f

  Copy full SHA for adae54f

• Update iron.json

  WuyihanVictor

  authored
  60df973

  Copy full SHA for 60df973

Commits on Jul 4, 2024

• test

  WuyihanVictor

  committed
  88169bb

  Copy full SHA for 88169bb