goxeq

hq submit bash completion should include only executable files

3

The shell completion script (cf #290) for hq submit does not take into account that only executable files are acceptable as commands and also lists non-executable files. So, if I...

Cregen eliminates valid conformers as "clashes"

9

Hello, While performing conformational search in crest (version 2.12, downloaded form github), it removes all structures as "clashes" even though they are completely fine by visual inspection. Command which fails:...