All pull requests

Pull requests

• feat(cli): bundle offline workflow guides and expose dpdata skills

  #1070·njzjz-bot opened Oct 25, 2026Contributor·

  ·
  3

• chore(deps): bump pypa/gh-action-pypi-publish from 1.14.2 to 1.14.3

  dependenciesgithub_actions
  #1069·dependabot[bot] opened Oct 23, 2026Bot·

  ·
  2

• feat(qe): support pw.x AIMD output

  #1068·SchrodingersCattt opened Oct 9, 2026Contributor·

  ·
  1

  6

• feat(system): control registered post-processing

  #1067·SchrodingersCattt opened Oct 9, 2026Contributor·

  ·
  1

  5

• docs(skills): organize workflows and data contracts

  #1066·SchrodingersCattt opened Oct 9, 2026Contributor·

  ·
  1

  13

• fix(abacus): transform forces for left-handed SCF cells

  #1065·SchrodingersCattt opened Oct 9, 2026Contributor·

  ·
  1

  3

• fix(dftbplus): keep cell and stress of periodic geometries

  #1064·adityaanikam opened Oct 8, 2026·

  ·
  1

  4

• feat(cp2k): parse STRESS| stress tensor block in cp2k/output

  #1062·ChiahsinChu opened Sep 24, 2026Contributor·

  ·
  5

• feat(qe): support ibrav 4-14 and derived cells in convert_celldm and PW/CP readers

  #1060·guhou-hvi opened Sep 19, 2026·2 tasks done·

  ·
  1

  5

• [pre-commit.ci] pre-commit autoupdate

  dependenciessize:XS
  #1057·pre-commit-ci[bot] opened Aug 24, 2026Bot·

  ·
  2

• chore(typing): check nested dpdata packages

  dpdatagithub_actionssize:XS
  #1028·njzjz-bot opened Jul 16, 2026Contributor·

  ·
  1

  5

• Add post_func_skip_list to control execution of post functions

  #644·ZLI-afk opened Apr 19, 2024·

  ·
  5

• add new format : qe/pw/md

  #472·pee8379 opened May 18, 2023Contributor·

  ·
  7

• discriminate frames with virials labels in Multisystem class

  #294·PKUfjh opened May 24, 2022Contributor·

  ·
  5