• Document how to install, set up QE and point to the pw.x executable

• Build QE from source (Github)
• Include the following in .jupyter/llsc_notebook_bashrc: export PYTHONNOUSERSITE=True export PYTHONPATH=/home/gridsan/$USER/.conda/envs/$ENV/bin/python export PATH="${PATH}:/home/gridsan/$USER/.conda/envs/$ENV/bin"
• Launch Jupyter notebook with as many cores as desired
• Create .env file with PWSCF_COMMAND and PSEUDOPOTENTIALS pointing to the correct files/directories
• Run this at the top of the notebook: os.environ['SLURM_TASKS_PER_NODE'] = os.environ['SLURM_CPUS_PER_TASK'] os.environ['SLURM_CPUS_PER_TASK'] = "1"

What the fuck: The application appears to have been direct launched using "srun", but OMPI was not built with SLURM's PMI support and therefore cannot execute. There are several options for building PMI support under SLURM, depending upon the SLURM version you are using: