First GH release of xtb, so we are finally open source now. For older version, compare the changelog at read-the-docs
- Bugfix: Fukui index calculation 🪲
- Bugfix: wrong forces in FIRE optimizer 🪲
- Bugfix: $cube instructions were not read 🪲
- Bugfix: Input error for $gbsa data group 🪲
- GFN0-xTB Hamiltonian consistent with ChemRxiv preprint
- periodic boundary conditions for GFN0-xTB
- preliminary implicit solvation model GBSA for GFN0-xTB