NGLview on the Hoffman2 Cluster

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

h2jupynb jupyter lab jupyter nb jupyter notebooks on h2 nlgview quantum chemistry

Creation date: 1/31/2024 5:23 PM Updated: 1/31/2024 5:24 PM