xtb version 6.7.1

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 xtb and CPCM-X and used the previous version of dftd4 (v3.4.0). 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 #984
• add identation to CI in #978
• Add dependecies in meson build in #991
• fix gfnff restart in #992
• GFNFF: Update ntrans in latPoint structure in #993
• Reduce memory usage in egbond_hb for GFN-FF in #994
• Update gfnff_lists JSON output by @Thomas3R in #1005
• include preprocessor definitions in #1008
• add --ceh flag in #1010
• Allow disabling cell optimization via command line argument in #1011
• fix CI in #1021
• error tblite/ptb + solvation in #1020
• update solvation docs in #1028
• mapping between tblite and xtb in #1026
• refactor geometry optimization (part 2) in #982
• Increase number of characters for Schoenflies notation from 4 to 6 in #1056
• Change sign of Fukui indices in #1057
• Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF in #1061
• Fix ESP SegFaults with GCC in #728

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