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Description
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
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