catlas

Repo graphical overview

Detailed documentation

https://ulissigroup.cheme.cmu.edu/catlas/intro.html

Installation

• Install ocp:
• $ git clone [email protected]: Open-Catalyst-Project/ocp
• $ cd ~/ocp && python setup.py develop
• Install catlas:
• $ git clone [email protected]: ulissigroup/catlas
• $ cd ~/catlas && python setup.py develop

Large file handling

Add large files to their appropriate place in the repo

• Model checkpoints -> catlas/ocp_checkpoints
• Inference on validation data for parity (link to download coming soon!)

Usage

Local / kubernetes cluster

$ python bin/predictions.py configs/path/to/config.yml configs/path/to/cluster.py

more info about using dask operator to manage resources on a kubectl cluster: kubernetes.dask.org

HPC (Perlmutter)

$ sbatch configs/dask_cluster/perlmutter/catlas_run.sh

For additional options see NERSC documentation

Monitoring

The default dashboard port is 8787

• localhost:8787/status