Code

DFTB+ interface upgrade#179

Code

Merged

danielhollas merged 12 commits intomasterPHOTOX/ABIN:masterfrom dftb-interface-cleanupPHOTOX/ABIN:dftb-interface-cleanupCopy head branch name to clipboardNov 5, 2024

+134-78

Commits

Commits on May 17, 2024

• WIP: DFTB+ interface upgrade

  danielhollas

  committed
  984c710

Commits on May 18, 2024

• More cleanup

  danielhollas

  committed
  3037dff

• Tweak CONTRIBUTING.md

  danielhollas

  committed
  d1408f7

Commits on Oct 15, 2024

• Use XYZ geometry as input

  danielhollas

  committed
  eb1bf4e

• Add note about the dftb+ executable

  danielhollas

  committed
  5742634

• Fixes

  danielhollas

  committed
  7c285b8

Commits on Oct 16, 2024

• Add check and output example

  danielhollas

  committed
  2768a50

• Merge branch 'master' into dftb-interface-cleanup

  danielhollas

  committed
  0f8a665

• README fixes

  danielhollas

  committed
  12596fa

• Check forces output format

  danielhollas

  committed
  3a1be80

• Fix!

  danielhollas

  committed
  ecc7288

Commits on Oct 28, 2024

• Merge branch 'master' into dftb-interface-cleanup

  danielhollas

  authored
  2fff83e