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grimme-lab/xtb: v6.7.1

Authors: Stefan Grimme; Christoph Bannwarth; Sebastian Ehlert;

grimme-lab/xtb: v6.7.1

Abstract

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

Related Organizations
Keywords

atomistic-simulations, tight-binding, quantum-chemistry, computational-chemistry

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average