CREST Versions and Changelog¶
Recent binaries can be found on GitHub (Linux operating systems only).
Note
Release candidates and beta versions are not listed here.
- Version 2.10 (20th Apr. 2020)
- Major code cleanup (pt. 1)
- Moved
crest
fromxtb
to its own repository - Proper
SIGTERM
andSIGINT
handling implemented - Bugfix: Repaired integer overflow in ensemble sorting routine
- Reduced memory consumption in ensemble sorting
- Improved efficiency of ensemble sorting (for large ensembles)
- Implemented automatic bond length constraint (
-cbonds
)
- Version 2.9 (19th Feb. 2020)
- Version consistent with main publication at PCCP
- Literature references added, can be shown with
--cite
- Version 2.8.1
- Minor bug fixes e.g. in
-scratch
,-gbsa
- property mode now distinguished between
hess
andohess
- GFN-FF interface (requires xtb 6.3 or newer)
- Minor bug fixes e.g. in
- Version 2.8
- Automated geometry optimization prior to calculations
- New flags
-dry
,-scratch
,-cinp
,--constrain
,-subrmsd
- Initial framework for “property” mode (
-prop
)