History#

2026.10.20 – Bugfix: an SCF that did not converge ended the MDI engine

In the tblite MDI engine (used e.g. by the Dimer Builder), one structure whose SCF did not converge ended the engine, and with it the whole step. A failed SCF is now retried from a fresh start, then with more iterations and stronger damping, then from another starting guess – none of which changes the converged energy. If none converges, the engine returns NaN for that structure and carries on, so the step can leave the point out. For Li+ with ethylene carbonate the failures were at large separations, 7-9 Å, and the retries converged them.

2026.10.9 – Bugfix: GFN2-xTB through tblite crashed

Any GFN2-xTB calculation through tblite (the MDI engine, as used by the Dimer Builder) crashed with a segmentation fault: tblite 0.6 and 0.7 need dftd4 4.2, and that combination fails in dftd4’s polarizabilities. The environment now pins tblite-python 0.5.0 (dftd4 3.7), which works; with it the xtb program is 6.4.1. GFN1-xTB was not affected.
Internal: requires Python 3.12; CI installs with uv from PyPI (no conda test environment); the unused Docker installation option was removed.

2026.5.2: Plug-in created using the SEAMM plug-in cookiecutter.

2026.5.12: Initial working version