Marcus Johansson

Hi I tried to reproduce this, but failed, using the following: ``` virtualenv -p python3 chemcoord_libmsym cd chemcoord_libmsym source bin/activate git clone https://github.com/mcocdawc/chemcoord.git git clone https://github.com/mcodev31/libmsym.git pip install numpy scipy...

Thanks, that helped. I can't use conda on my current machine (need my current setup for work), but I'll set up a VM if needed. I reproduced the bug by...

Yeah, that's what I meant with > Just using copy seems to work as well in most cases But it doesn't just apply to symmetry operations (basis functions, character table...

Thanks, and sorry for the very slow response. There are so many things that I hope to get around to implementing with this library, but with a family and full...

Sorry, but if you look at https://pypi.org/project/libmsym/ I'm not the maintainer (and I really appreciate that someone else made the effort, given how little time I have nowadays).

Hi Each element has an `id` which is intended for cases like these. ```c typedef struct _msym_element { void *id; // custom identifier double m; // Mass double v[3]; //...

Yes, you supply it in each element when doing`msymSetElements`. That code only runs from `msymGenerateElements` in which case we want to remove the id for newly generated elements. I.e. if...

Not been doing much chemistry lately, but just downloaded Avogadro 2 from Flathub. It looks great! I can see that atom selection is working. I like the subgroup selection and...

Shouldn't be too difficult assuming one could add an orbital to an atom (or equivalence set). You could also show the symmetry species of all orbitals in e.g. a fchk,...

I made a (very quick and ugly) hack to the Avogadro symmetry code to see if I could extract the symmetry species of the orbitals in an fchk file for...