André Nyberg Borrfors

icon company University of Zürich icon location Zürich icon location Doctoral student in computational quantum chemistry

Results 3 issues of André Nyberg Borrfors

Improve error message for mismatching kinds in REFTRAJ

4 comment

In motion/integrator.F (line 1582 of the current master branch) there is a check to make sure the elements in the trajectory snapshots are consistent: ************** IF (element_symbol /= element_symbol_ref0) THEN...

enhancement

[SUSE /etc/inputrc] issues sourcing ble.sh

37 comment

GNU bash, version 4.4.23(1)-release (x86_64-suse-linux) [SUSE Linux Enterprise Server 15] ble.sh, version 0.4.0-devel4+b6344b3b (noarch) [git 2.35.3, GNU Make 4.2.1, GNU Awk 4.2.1, API: 2.0] bash-completion, version 2.7 (hash:a379b3f832e4e804323eb4c21c12f799cc5a1987, 73857 bytes)...

compatibility
External Problem/Bug

MD Reftraj wrong indexing

Reading in a ref trajectory and performing calculations works fine, but the resulting output files are not numbered correctly. *Example:* My trajectory.xyz file contains 5000 individual snapshots, where the index...