Created
July 28, 2022 13:18
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Workshop PySAGES + ASE Installation
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| cd | |
| rsync -a --exclude=*/__pycache__ /data/scratch/pysages-ase . &> /dev/null | |
| find pysages-ase -type f \( -name *.py -name *.sh \) -exec sed -i "s|/data/scratch|$HOME|g" {} + | |
| module purge | |
| module load cuda | |
| source $HOME/pysages-ase/bin/activate | |
| alias python="python3" | |
| alias pip="pip3" | |
| export CC=gcc |
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