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                                            goxeq

hq submit bash completion should include only executable files

I use bash. Thanks for looking at this.

Cregen eliminates valid conformers as "clashes"

First of all, I think your later attempts to reproduce failed, because you may have inadvertently overwritten the `struc.xyz` file, since crest overwrites file with that name when it is...

Cregen eliminates valid conformers as "clashes"

I attempted to fix it by using the mechanism to ignore some atoms what were already there for `subRMSD`. Could something like this work? It seems to work for my...

Stack smashing for linear molecules

I tried to find the bug and this is what I found: ### Cause of the bug The problem is that in in `symmetry/symmetry.f90`, lines 74-77, we copy from string...