v6.7.1

[Albkat]

Bugfix release for the upcoming ORCA 6. Please note that due to the deprecation of the C++ compiler, the Windows version is 6.7.1pre, as the compilation excluded C-API tests for CPCM-X and used the previous version of dftd4 (v3.5.4). In the next release, we will likely fully switch to the icx-cl compiler.

Many thanks to Sebastian Ehlert (@awvwgk), Igor S. Gerasimov(@foxtran), Thomas Rose (@Thomas3R) for contributing to this release. Special thanks to Marcel Stahn (@MtoLStoN) who made the compilation of the Windows version possible.

What's Changed

• fix no omp build in fix no omp build #984
• add identation to CI in add identation to CI #978
• Add dependecies in meson build in Add dependecies in meson build #991
• fix gfnff restart in fix gfnff restart #992
• GFNFF: Update ntrans in latPoint structure in GFNFF: Update ntrans in latPoint structure #993
• Reduce memory usage in egbond_hb for GFN-FF in Reduce memory usage in egbond_hb for GFN-FF #994
• Update gfnff_lists JSON output by @Thomas3R in Update gfnff_lists JSON output #1005
• include preprocessor definitions in include preprocessor definitions  #1008
• add --ceh flag in add --ceh flag #1010
• Allow disabling cell optimization via command line argument in Allow disabling cell optimization via command line argument #1011
• fix CI in fix CI #1021
• error tblite/ptb + solvation in error tblite/ptb + solvation #1020
• update solvation docs in update solvation docs #1028
• mapping between tblite and xtb in mapping between tblite and xtb #1026
• refactor geometry optimization (part 2) in refactor geometry optimization (part 2)  #982
• Increase number of characters for Schoenflies notation from 4 to 6 in Increase number of characters for Schoenflies notation from 4 to 6 #1056
• Change sign of Fukui indices in Change sign of Fukui indices  #1057
• Fixes Hessian calculations with GFN-FF fail #1054 by ensuring thread savety of hessian calculations with GFN-FF in Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF #1061
• Fix ESP SegFaults with GCC in Fix ESP SegFaults with GCC #728

Full Changelog: v6.7.0...v6.7.1

---

This discussion was created from the release v6.7.1.

[Albkat]

I have added the libiomp5md.dll library to the Windows version.