Module not found is thrown on import pysages if installation procedure is performed with mamba or micromamba on HPC clusters, particularly if the underlying python is loaded as a module.
Steps to reproduce (on midway2):
# Load necessary modules
module load python/intel-2020.up1
module load gcc/10.2.0 cuda/11.2 cmake/3.19
# Create environment
mamba create -n pysages
mamba activate pysages
mamba install openmm cupy
pip install --upgrade "jax[cuda11_pip]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
# Install OpenMM dlext
git clone https://github.com/SSAGESLabs/openmm-dlext.git
cmake -S . -B build
cmake --build build --target install
# Install pysages
pip install git+https://github.com/SSAGESLabs/PySAGES.git
# Attempt to import
python
import pysages
Module not foundis thrown onimport pysagesif installation procedure is performed with mamba or micromamba on HPC clusters, particularly if the underlying python is loaded as a module.Steps to reproduce (on midway2):