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cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow
https://cole-group.github.io/FEgrow/
MIT License
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Issue with linker and r group selection in Jupyter tutorial #57

Closed dww100 closed 10 months ago

dww100 commented 10 months ago

I installed the current version of the repo from github using the documentation instructions but could not run through the tutorial using the Jupyter from the created conda environment. I can use the Kernel in an older Jupyter install.

This may be related to the following issue in the mols2grid dependency: https://github.com/cbouy/mols2grid/issues/59

bieniekmateusz commented 10 months ago

Thanks @dww100 , could you tell us please what the ipykernel and ipywidgets versions you have?

bieniekmateusz commented 10 months ago

I can reproduce this when creating a new environment (python 3.11). I'll have a look.

Separately, using the old environment I could not reproduce it yet. The log: I updated to the latest ipykernel 6.26.0 and that worked fine with ipywidgets 7.7.4 as well as ipywidgets 8.1.1 (which forced dowgrading of mols2grid 2.00 to 0.2.4). Trying to get back mols2grid 2.0.0 gets me to ipywidgets 7.8.0 with the new. All python 3.10.

bieniekmateusz commented 10 months ago

For me it turned out to be notebook=7.0.0 - 7.0.6 versions that cause this issue, with the previous version notebook=6.5.3 working fine. (https://github.com/cbouy/mols2grid/issues/59)

I added a version constraint to our environment.yml file. Please let me know if that's not working you.