Code

Defaults for ecutwfc and ecutrho#200

Code

Draft

elinscott wants to merge 7 commits intomasterepfl-theos/koopmans:masterfrom auto_ecutwfcepfl-theos/koopmans:auto_ecutwfcCopy head branch name to clipboard

+46-2

Commits

Commits on Mar 3, 2023

• Add aiida-pseudo's recommended cutoffs for pseudo-dojo pseudpotentials

  elinscott

  committed
  6695450

  Copy full SHA for 6695450

• Write function for extracting recommended cutoffs from a json file

  elinscott

  committed
  647eb92

  Copy full SHA for 647eb92

• Add auto-generation of cutoffs where possible

  elinscott

  committed
  0f2f9a5

  Copy full SHA for 0f2f9a5

• Fixed typo

  elinscott

  committed
  a72839f

  Copy full SHA for a72839f

• Fixed prefixes in cutoff databases

  elinscott

  committed
  4309d36

  Copy full SHA for 4309d36

• Change automated ecutrho to only be applied if ecutwfc is absent

  elinscott

  committed
  a1f8b10

  Copy full SHA for a1f8b10

• Fixed formatted string

  elinscott

  committed
  d3535cb

  Copy full SHA for d3535cb