Jupyterhub / Jupyter Notebooks

Jupyterhub is a server for Jupyter Notebooks, which let users run python scripts through a web terminal.

Create an accountor login with Google or your University to get access to the full functionality of ChemCompute, including saving experiment submissions.

How does Psi4 / JUPYTERHUB work?

  1. From the top menu select Psi4/Juptyerhub -- Use Psi4 or Jupyterhub
  2. Clone a repo from github
  3. To generate a link for your students to automatically pull a repo from github use This nbgitpuller link generator

Resource Limits / Quotas

  • Each user is limited to 4 cores CPU and 6 GB RAM usage
  • GPU nodes share a 40 GB A100 GPU between 1-5 users
  • Users have a 12.5 GB disk quota in their ~ directory
  • Users have a 5 GB disk quota in their ~/work directory. If you can't start a Jupyter Notebook it may be due to disk quota. Email me for an increase: perrim@sonoma.edu
  • Only ~/work is preserved between sessions. ~ is ephemeral and will be reset when you stop / start your container

Installed Packages Include:

  • Python, R, and Julia
  • Psi4
  • PySCF and GPU4PySCF
  • OpenMM and MDAnalysis
  • RDkit
  • Biopython, mafft

JUPYTERHUB Experiments (0)