Maintenance and bugfix release. Many thanks to @pprcht, @susilehtola and @felixmusil for contributing to this release.
- Bugfix: Reference occupations for GFN2-xTB were incorrect for d-block elements 🪲
- Bugfix: CT file charges were not read correctly 🪲
- Bugfix: The loader API functions for xTB parameters did ignore the optional parameter files 🪲
- Bugfix: Wigner-Seitz cell generation was erroring on certain architectures 🪲
- Bugfix: OMP parallelisation of Hessian was not working with solvation models 🪲
- Bugfix: Turbomole gradient file is written with $gradient but should be $grad 🪲
- updated metadynamics pathfinder
- ALPB model is now available
- Failed geometry optimizations are now rescued to perform a final diagnostic SP before stopping the xtb run