grimme-lab/xtb v6.6.0

xtb version 6.6.0

on GitHub

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.

New features

• Usage of an ideal conductor in ddCOSMO and the writing of COSMO files with xTB (#705)
• ONIOM (#673, #713, #714, #763)
• A generic docking algorithm (aISS) (#677, #716)
• --json option for GFN-FF (#750, #758)
• Option to force the writing of mdrestart files at each dump step (#760)
• IR module for DFTB+ output (#704)
• Integrate tblite library for evaluating xTB Hamiltonians (#626)

Bug fixes

• Using --alpb in the CLI will now explicitly activate the ALPB model (#767)
• PCEM conversion error (#720)
• Export API Symbols for MSVC (#663)
• GFN-FF bug with Carbonyl and Nitro cases (#734)

Refactoring

• Intel oneAPI 2023 compatibility (#752)
• Replace deprecated routines (#733, #742)
• Include SCC header with min printing (#757)

New Contributors

• Julia Kohn (@demonic-daisy) made their first contribution in #704
• Eisuke Kawashima (@e-kwsm) made their first contribution in #733

Full Changelog: v6.5.1...v6.6.0