molsuite

Shared env across molsuite projects

uv venv $SCRATCH/uv-molsuite
source $SCRATCH/uv-molsuite/bin/activate
uv pip install -e ../moldecode[dev] -e ../molanalysis[dev] -e ../molsim[dev] -e ../molflow[dev]
pytest -q  # this should pass

You can also do the following,

./scripts/dev_install.sh --recreate-venv