Bart Bruininks

It sounds like not too much work. I don't mind coding it up. I'll read the how to contribute and do my best, but Im not great with working in...

Ok I'll give it a go. Op ma 9 okt. 2023 15:21 schreef Oliver Beckstein ***@***.***>: > @BartBruininks contributions are *very* > welcome! Start with a PR and then it's...

Ok, i think I have added the virtual sites and everything is working in short: 1) add the virtual site parsers for each of the virtual_sites[1,2,3,4,n]. 2) write the respective...

I think/hope that I just send a PR to MDA. Op di 10 okt 2023 om 15:50 schreef Bart Bruininks ***@***.***>: > > Ok, i think I have added the...

Btw I seem to have a problem with installing MDAnalysis using pip -e . in the package folder: It install just fine in my venv python3.10.13 but then when I...

Not sure what this was, but restaring computer and rebuilding venv seems to have fixed this. Op di 10 okt 2023 om 17:11 schreef Bart Bruininks ***@***.***>: > > Btw...

Sorry for the spam, but nope it was not fixed, looked like it but I get the same problem now again. Ill stop for now and I hope there are...

Sorry for my unclarity. I think the issue vsites -> bonds is fixed in the ITPReader. However, the problem I had with actually installing the git clone is not.

I have placed my problems there, also I followed those instruction for venv pip install, but I run into different issues for every python version above 3.9. For 3.12 the...

More on the topic of this FIX, if we can agree that this is as intended (vsite interactions are added to bonds), I could also implement it for the TPR...