Bugfixes and some new features#505

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RagnarB83 wants to merge 40 commits into

Commits on May 11, 2026

Commits on May 12, 2026

Commits on May 20, 2026

Commits on May 22, 2026

Commits on May 26, 2026

flexible_align_pdb: now using openmm pdb writing
RagnarB83
committed

Commits on May 27, 2026

- bugfix: missing lanthanides and actinides from element_dict_atname
RagnarB83
committed
PES: cleanup for UHF/UKS logic. now avoiding UKS keyword (activates DFT unnecessarily) and using UHF instead (works for both HF and DFT)
RagnarB83
committed

Commits on May 28, 2026

update to element_dict_atnum as well
RagnarB83
committed

Commits on Jun 2, 2026

Commits on Jun 3, 2026

Commits on Jun 8, 2026

macetheory: print some timings
RagnarB83
committed

Commits on Jun 9, 2026

Commits on Jun 10, 2026

- Fragment.read_pdbfile_openmm: now not crashing when virtual sites are present. Adding M as element, will use mass and charge of 0. This should allow the use of e.g. water models with virtual sites.
RagnarB83
committed

Commits on Jun 11, 2026

- further fixes for virtual sites, now for amber files. hopefully working
RagnarB83
committed

Commits on Jun 13, 2026

Commits on Jun 18, 2026

Add files via upload
madhursharmaa
authored

Commits on Jun 19, 2026

Merge pull request #503 from madhursharmaa/NEW
RagnarB83
authored

Commits on Jun 26, 2026

- fix for grabspinpop_ORCA (failed for BS-state output in ORCA)
RagnarB83
committed

Commits on Jul 6, 2026

cfour NEB bug
madhursharmaa
authored

Commits on Jul 8, 2026

- openmm: drudelangevinintegrator (not ready)
RagnarB83
committed

Commits on Jul 14, 2026

Merge pull request #507 from madhursharmaa/NEW
RagnarB83
authored

Commits on Jul 16, 2026