Semiempirical Extended Tight-Binding Program Package
Many thanks to Benedict Bädorf (@benbaed), Sebastian Ehlert (@awvwgk), Joel Einbinder (@JoelEinbinder), Julia Kohn (@demonic-daisy), Marcel Müller (@marcelmbn), Christoph Plett (@cplett), Thomas Rose (@Thomas3R), Marcel Stahn (@MtoLStoN), and Jinzha Zeng (@njzjz) for contributing to this release.
Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.6.1...v6.7.0
Many thanks to Sebastian Ehlert (@awvwgk), Johannes Gorges (@gorges97), Albert Katbashev (@Albkat), Susi Lehtola (@susilehtola), Hagen Neugebauer (@haneug), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release.
Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.6.0...v6.6.1
Many thanks to Ty Balduf (@TyBalduf), Sebastian Ehlert (@awvwgk), Albert Katbashev (@Albkat), Eisuke Kawashima (@e-kwsm), Julia Kohn (@demonic-daisy), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release.
--json
option for GFN-FF (#750, #758)--alpb
in the CLI will now explicitly activate the ALPB model (#767)Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.1...v6.6.0
Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release.
Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.0...v6.5.1
Many thanks to Christian Hölzer (@hoelzerC), Albert Katbashev (@Albkat), Jeroen Koopman (@JayTheDog), Hagen Neugebauer (@haneug), Felix Pultar (@pultar), Thomas Rose (@Thomas3R), Jordy Schifferstein (@Jordy-prog), Marcel Stahn (@MtoLStoN) for their contributions to this project and making this release possible.
Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.4.1...v6.5.0
Twitter: https://twitter.com/GrimmeLab/status/1526101122234167296
Bugfix and maintenance release, some new features sneaked in here as well (COSMO solvation model).
Thanks to Marcel Stahn (@MtoLStoN), Sebastian Spicher (@sespic), Christoph Plett (@cplett), Cyrille Lavigne (@clavigne) and Miguel Steiner (@steinmig) for contributing to this version.
Feature release with new GPU acceleration, improved ALPB parameters, better optimizer settings and options, and general performance improvements for GFN1-xTB and GFN2-xTB. Thanks to Sebastian Spicher (@sespic), Marcel Müller (@marcelmbn), Hagen Neugebauer (@haneug), Thomas Rose (@Thomas3R), Marcel Stahn (@MtoLStoN), Julius Stückrath (@jbstueckrath), Patrick Atkinson (@patrickatkinson), Cyrille Lavigne (@clavigne) and Igor Gerasimov (@FulgurIgor) for contributing to this version.
--fod
) did not set electronic temperature correctly (https://github.com/grimme-lab/xtb/pull/382) :beetle:Created on 2024/04/30, 21:24 UTC by @Albkat with commit 1f97a60be4245f3bb13ec16b66b1845467d6086e.
This is an automated distribution of the latest xtb
version. This version is only minimally tested and may be unstable or even crash. Use with caution!
https://github.com/grimme-lab/xtb/actions/runs/8901685761
Maintenance and bugfix release. Thanks to @haneug, @MtoLStoN, @sespic, @pprcht, @Thomas3R, @susilehtola and @timostrunk for contributing to this version.
--alpb
/--gbsa
gas
/vac
will not enable the solvation model--bhess
runtype to get hessians on non-equilibrium structures$thermo/imagthr=real
)$thermo/scale=real
)$hess/scale=real
)--json
flag to enable dumping xtbout.json
Maintenance and bugfix release. Many thanks to @pprcht, @susilehtola and @felixmusil for contributing to this release.