crest-lab/crest v2.12

crest version 2.12

on GitHub

What's Changed

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

Full Changelog: grimme-lab/crest@v2.11.2...v2.12