Skip to content

v.5.19.0

Compare
Choose a tag to compare
@rneder rneder released this 12 Jun 06:44
· 2539 commits to master since this release

DISCUS
deco
Added a new "chelate" decoration mode. The ligand is bound with two bond to a single surface atom, Added the missing documentation on the "acceptor" and "donor" modes.

DIFFEV

The internal working of the job distribution behind the 'run_mpi' command was improved to ensure that jobs for a given child are all placed onto the identical node in a multi node compute system
Fixed a bug related to the documentation iof the random seeds in the macro "diffev_best"

Fixed a few bugs in the command language related to character functions like getenv etc