diff --git a/README.md b/README.md index 14186a7..4eec5fe 100644 --- a/README.md +++ b/README.md @@ -40,21 +40,22 @@ HiPRGen is supported for MacOS and Linux and has been tested on MacOS 11.6 and 1 On the LRC cluster, an environment where HiPRGen can be run is set up as follows: ``` -module load python/3.9.12 +module load anaconda3/2024.02-1-11.4 conda init logout, log back in -module load python/3.8.2-gcc -module load gcc/7.4.0 -module load openmpi/4.0.1-gcc +module load gcc/11.4.0 +module load openmpi/4.1.6 pip3 install --user mpi4py conda create -n HiPRGen_RNMC python=3.8 conda activate HiPRGen_RNMC conda install -c conda-forge openbabel pygraphviz pycairo pip install pymatgen==2023.3.10 +pip install pydantic==V1.10.12 +cd $PROJ git clone https://github.com/BlauGroup/RNMC.git cd RNMC module load gsl @@ -65,9 +66,8 @@ export PATH=$PATH:$PROJ/RNMC/build can pick up from reloading the environment: conda activate HiPRGen_RNMC -module load python/3.8.2-gcc -module load gcc/7.4.0 -module load openmpi/4.0.1-gcc +module load gcc/11.4.0 +module load openmpi/4.1.6 module load gsl export PATH=$PATH:$PROJ/RNMC/build ```