Skip to content

Version 1.1

Latest
Compare
Choose a tag to compare
@Trebonius91 Trebonius91 released this 03 Nov 20:27
· 60 commits to main since this release

Addition of the family of GFN-xTB methods (originating from the tblite program) as a PES description.
Support of external as well as custom PES functions added.
Fix of some bugs within the initial release: Update of the FFTW calls for the RPMD propagation, addition of the missing poly_qmdff program source code.