GrandFEP

1. Quick Installation

1.1 Prepare Env

mamba env create -f env.yml # edit cuda and MPI according to your cluster
mamba activate grandfep_env
pip install .

1.2 Later on the cluster

source /home/NAME/SOFTWARE/miniforge3/bin/activate grandfep_env
module add openmpi4/gcc/4.1.5 # only as an example
which mpirun                  # check if the correct mpirun is used

Full Documentation

huichenggong.github.io/GrandFEP

2. Contact

Chenggong Hui
[email protected]
[email protected]