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files for dask parallelization of catalysis system enumeration and inference using the Open Catalyst Project

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catlas

Installation

  • Install git-lfs:
  • $ pip install git-lfs
  • $ git-lfs install
  • 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

Usage

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

Monitor a run at one of these URLs

At the end of a run, delete extra pods and services:

  • kubectl delete service -l 'app=dask'
  • kubectl delete po -l 'app=dask'
  • kubectl delete poddisruptionbudgets dask-catlas-dev

Automated screens:

This repo runs automated screens either on pushing to the repo or locally. Find scheduler pods using kubectl get po -l 'dask.org/component=scheduler'

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