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Commit aaf83ff9 authored by Chelsea Maria John's avatar Chelsea Maria John
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Merge branch 'master' into 'main' 

README

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# OpenCatalyst # OpenCatalyst
This repository contains the following: This repository contains the following:
- scripts to set up a python venv and run the codebase [open_cataylst](https://github.com/chelseajohn/hpc.git) on JSC JuwelsBooster - scripts to set up a python venv and run the codebase [open_cataylst](https://github.com/chelseajohn/hpc.git) on JSC JuwelsBooster
- Results of initial test_runs - Results of initial runs in OpenCatalystOutput folder
# Set up # Set up
- make a directory and clone the forked repository [hpc](https://github.com/chelseajohn/hpc.git) ;made compatible with JUWELS - make a directory and clone the forked repository [hpc](https://github.com/chelseajohn/hpc.git) ;made compatible with JUWELS
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