CREST Release versions 2.12.x
2.12
- Finalized QCG implementation consistent with publication JCTC, 2022, 18, 3174-3189 by @cplett in #94 #104 #103 #116
- Fixes for compiling with GCC by @awvwgk in #92
- Attempt at cleaning up the ‘axis’ routine mess across the code. by @pprcht in #95
- Update of topology check option
--notpo
by @pprcht in #102 - Modified CREGEN to handle relative energies in ensemble file by @pprcht in #113
- Changes to printouts and some code-cleanup by @pprcht in #118
- Several bugfixes by @cplett, @MtoLStoN, @pprcht in #101 #115 #117
Full Changelog: https://github.com/grimme-lab/crest/compare/v2.11.2…v2.12