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
Contributors
JoelEinbinder, njzjz, and 8 other contributors