Merge: bugfixes and improvements#481

Merged

RagnarB83 merged 136 commits into

May 8, 2026

Commits on Oct 28, 2025

some ML updates: create_ML_training_data now supporting xyz_files, active-learning test
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macetheory: train method device defaults to None, will use init attribute if None
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Commits on Oct 29, 2025

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- boltzmann_populations: tweaks
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Commits on Nov 13, 2025

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fairchem theory: cleanup bugfix
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Commits on Nov 30, 2025

- tblitetheory: printing energy
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Commits on Dec 1, 2025

Knarr: geodesic interpolation and TSguess can now be used together
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Commits on Dec 2, 2025

xtb interface: Fix for GFN-FF
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Commits on Dec 18, 2025

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turbomole interface: catch wrong parallelization keyword if requested
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- CP2K: skip MO printing
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Commits on Feb 25, 2026

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- cleaner cell vectors to params conversion functions
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Commits on Mar 15, 2026

- fix for flake8 linting error
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Commits on Mar 16, 2026

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Commits on Mar 21, 2026

- DFTB: kpoint handling changed
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Commits on Mar 22, 2026

calc_surface: bugfixes when using extraconstraints
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Commits on Mar 23, 2026

- DLFIND Optimizer: not global
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Commits on Mar 24, 2026

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- fix for inertia and dipole in module_freq, linear cases
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- calc_surface: Timings for surfacepoint, Resetting Hessian for Cart_optimizer before each surfacepoint
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Commits on Apr 6, 2026

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Commits on Apr 11, 2026

Cart_optimizer: fix for inconsistent sign of dihedral, better printing of constraints, kf values can now be modified, now obeying printlevel
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Commits on Apr 13, 2026

- Sella: working interface
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Commits on Apr 14, 2026

- freezing string method: almost working
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Commits on Apr 16, 2026

create_ML_training_data: theory cleanup before calling. Allows calling function multiple times
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Commits on Apr 20, 2026

- subash.sh: fix for plumed multi-walker jobs
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Commits on Apr 23, 2026

Commits on Apr 26, 2026

- UFF XML file: not fully checked yet
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Commits on Apr 27, 2026

Commits on Apr 28, 2026

- write_pdbfile: minor fix
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Commits on May 5, 2026

- UFF: updated XML file, not fully tested yet
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Commits on May 6, 2026

- pyscftheory: support for skala in general. use pySCFTheory(functional="skala-1.1") e.g. in pyscf
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Commits on May 8, 2026

- photoelectron: OODFT_CC option (not ready)
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