
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 https://github.com/grimme-lab/xtb/pull/984 add identation to CI in https://github.com/grimme-lab/xtb/pull/978 Add dependecies in meson build in https://github.com/grimme-lab/xtb/pull/991 fix gfnff restart in https://github.com/grimme-lab/xtb/pull/992 GFNFF: Update ntrans in latPoint structure in https://github.com/grimme-lab/xtb/pull/993 Reduce memory usage in egbond_hb for GFN-FF in https://github.com/grimme-lab/xtb/pull/994 Update gfnff_lists JSON output by @Thomas3R in https://github.com/grimme-lab/xtb/pull/1005 include preprocessor definitions in https://github.com/grimme-lab/xtb/pull/1008 add --ceh flag in https://github.com/grimme-lab/xtb/pull/1010 Allow disabling cell optimization via command line argument in https://github.com/grimme-lab/xtb/pull/1011 fix CI in https://github.com/grimme-lab/xtb/pull/1021 error tblite/ptb + solvation in https://github.com/grimme-lab/xtb/pull/1020 update solvation docs in https://github.com/grimme-lab/xtb/pull/1028 mapping between tblite and xtb in https://github.com/grimme-lab/xtb/pull/1026 refactor geometry optimization (part 2) in https://github.com/grimme-lab/xtb/pull/982 Increase number of characters for Schoenflies notation from 4 to 6 in https://github.com/grimme-lab/xtb/pull/1056 Change sign of Fukui indices in https://github.com/grimme-lab/xtb/pull/1057 Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF in https://github.com/grimme-lab/xtb/pull/1061 Fix ESP SegFaults with GCC in https://github.com/grimme-lab/xtb/pull/728 Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.7.0...v6.7.1
atomistic-simulations, tight-binding, quantum-chemistry, computational-chemistry
atomistic-simulations, tight-binding, quantum-chemistry, computational-chemistry
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