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NGLview on the Hoffman2 Cluster

Creation date: 1/31/2024 5:23 PM    Updated: 1/31/2024 5:24 PM    h2jupynb jupyter lab jupyter nb jupyter notebooks on h2 nlgview quantum chemistry
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Software repository: https://github.com/nglviewer/nglview

Installation instructions


1) connect to the cluster view terminal and SSH and request an interactive session, e.g.:


qrsh -l h_data=5G
module load python
mkdir $HOME/.venv
python -m venv .venv/nglview
source .venv/nglview/bin/activate
pip install nglview
python -m ipykernel install --user --name=nglview --display-name "nglview"
python3 -m pip install urllib3==1.26.18


2) now start the jupyter notebook via h2jupynb (see: Connecting via Jupyter Notebook to H2C):


h2jupynb -u <YOURH2CUSERNAME> -k .venv/nglview # add -m for memory, -t for time, -s for slots as needed


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