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CREST Release versions 2.12.x

2.12

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  • 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

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Copyright © 2022 Philipp Pracht.

CREST is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.