xtb version 6.7.0

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.

New features

• CPCM-X in #838
• outer region saturation by in #848
• writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) in #828
• Implement dipole moment in GFN-FF in #869
• Add "--tmcosmo" mode for writing .cosmo files with TM convention in #864
• Dimer Projection Method DIPRO for xtb in #856
• add CMake option INSTALL_MODULES in #921
• constrain all atoms in #928
• Periodic boundary conditions in GFN-FF in #929
• REVISED: Implementation of the density tight-binding (PTB) method by in #963
• Sandwich Potential in #930
• raman activities with adjustable wavelength and T in #967
• add Stale workflow in #972

Refactoring & reformatting

• Use "--dftbplus" instead of "--dftb+" in the thermo submodule. in #847
• update ONIOM and TAtomList in #851
• add ONIOM references and update derived mode in #853
• accuracy -> set%acc in #866
• Introducing a scaling factor for directed docking in #868
• Update URL to docs in README.md in #873
• accuracy parameter in variable declaration missing in #882
• add embd term to scc energy in #892
• refactor CMake build in #900
• refactor ORCA calculator in #916
• ONIOM results in #917
• aISS writes best structure in file format of input in #919
• consistent SCC options in #924
• add description of xtbtopo.mol in #951
• refactor geometry optimization (part 1) in #947
• remove timing printout for --ohess flag in #958
• aISS docking update for next QCG version in #956
• Add charge and uhf information into setup in #960
• reformat files relevant for PTB PR with fprettify in #964
• use accu_hess in #969
• add info on the "exact rf" instruction in #970

Bug fixes

• Update Subprojects to newest stable Version. in #841
• Resolves #849 Bug in special torsion potential in #854
• Fix namespace option with cpcmx in #855
• Fix manual override of charge for pdb files in #881
• specify ifort location in #906
• Change pdb no H error to warning in #910
• resolve debug compilation errors in #907
• Fix Typo in Manual in #923
• temporary fix for CI in #937
• fix preprocessor definitions in #946
• mindless benchmark fix uhf in #953
• Fix build error "macro names must be identifiers" in #962
• fix stale handling in #976

New Contributors

• @chem-william made their first contribution in #873
• @njzjz made their first contribution in #921
• @JoelEinbinder made their first contribution in #962
• @benbaed made their first contribution in #967

Full Changelog: v6.6.1...v6.7.0