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Bugfixes (xTB, pySCF, CP2K interface and WrapTheory) - #517

Merged

RagnarB83 merged 22 commits into

masterfrom

NEW

Aug 31, 2026

Merged

Bugfixes (xTB, pySCF, CP2K interface and WrapTheory)#517
RagnarB83 merged 22 commits into
masterfrom
NEW

Commits on Aug 8, 2026
- xtb-gradient grab bugfix: failed for larger systems, now fixed
  RagnarB83
  committed
  5da2583
Commits on Aug 11, 2026
- fix: stop PySCF runs before using unconverged states
  wuls968
  committed
  df32a2a
Commits on Aug 18, 2026
- Merge pull request #515 from wuls968/fix/pyscf-scf-convergence-check
  RagnarB83
  authored
  97aa09a
Commits on Aug 19, 2026
- cp2k interface update for cp2k 2026.2: fix for xtb-tblite calculations
  RagnarB83
  committed
  1ead87a
- Merge branch 'NEW' of https://github.com/RagnarB83/ash into NEW
  RagnarB83
  committed
  7d3daf4
Commits on Aug 20, 2026
- WrapTheory: basic support for PBC (untested)
  RagnarB83
  committed
  22e55b7
- fix
  RagnarB83
  committed
  6b8bfb5
Commits on Aug 24, 2026
- CP2K: Skala Gauxc option
  RagnarB83
  committed
  0025515
- cp2k: fix for nonperiodic calcs
  RagnarB83
  committed
  31ca241
- cp2k: skala gauxc fix
  RagnarB83
  committed
  bef0a98
- fx
  RagnarB83
  committed
  e0c4df3
- cp2k: fix for nonperiodic calculations (was broken)
  RagnarB83
  committed
  49872a7
- fix
  RagnarB83
  committed
  9da4323
Commits on Aug 26, 2026
- localized_orbital_analysis function
  RagnarB83
  committed
  fee0452
- added tm ox assignment to localized_orbital analysis
  RagnarB83
  committed
  33dfdba
- ox state changes
  RagnarB83
  committed
  716f1c8
- linter fix
  RagnarB83
  committed
  869c91f
- cp2k: fix for skala gauxc addition
  RagnarB83
  committed
  c04d349
- fix
  RagnarB83
  committed
  b0c09ed
- gcp: debug printing
  RagnarB83
  committed
  f09a0cd
- gcp-interface: accounting for different behaviour of gcp-correction (2.3.2 vs 2.4.0), filename of gradient behaviour
  RagnarB83
  committed
  3787806
- grab_gradient turbomole routine now less sensitive to encoding issues
  RagnarB83
  committed
  072801b

Commits

Commits on Aug 8, 2026

Commits on Aug 11, 2026

Commits on Aug 18, 2026

Commits on Aug 19, 2026

Commits on Aug 20, 2026

Commits on Aug 24, 2026

Commits on Aug 26, 2026