Hi everyone,
All BioBB packages have been tested to work locally. Their dependencies (ambertools and acpype packages) were tested as well.
In the case of NGL (nglview and simpletraj packages) they were tested to "run flawlessly". However, I could not see them "working" in a strict sense and I would like to explain why.
NGL packages are graphical utilities meant for jupyter notebooks. They are molecular viewers. I installed the spack upstream package py-notebook and tried to run a jupyter notebook but I was not able to make it work. I can provide more context of the error I was stucked in if someone is interested but since here in ebrains you already have your jupyter lab working I will skip this part. Once I surrendered, I installed the notebook package using mamba (i.e. conda) while the rest of the modules were still in spack. I could run my whole workflow but the NGL windows were not opening, although they didn't throw errors either. Given the precarious nature of my jupyter notebook it is not strange that NGL was not working properly, but I think it may have worked in a more canonical scenario. That's why I am merging these packages also. I truly think they may work as they are.
Best regards