Skip to content

Instantly share code, notes, and snippets.

@pabloferz

pabloferz/setup.sh

Created July 28, 2022 19:49
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save pabloferz/004dc2eede25301ea5cdbd4744c5e664 to your computer and use it in GitHub Desktop.
Save pabloferz/004dc2eede25301ea5cdbd4744c5e664 to your computer and use it in GitHub Desktop.
Download ZIP
Setup PySAGES for OpenMM and HOOMD-blue
Raw
setup.sh
cd
rsync -a --exclude=*/__pycache__ /data/scratch/pysages . &> /dev/null
find pysages -type f \( -name "*.py" -name "*.sh" \) -exec sed -i "s|/data/scratch|$HOME|g" {} +
. pysages/modules.sh
python -m pip -q install ParmEd
python -m pip -q install netCDF4
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment