From e02e4fdad36bd61ce4c77d084163aa89f8957f36 Mon Sep 17 00:00:00 2001
From: "Samuel M. Blau" <smblau@lbl.gov>
Date: Mon, 23 Oct 2023 11:23:27 -0700
Subject: [PATCH] Update README.md

---
 README.md | 31 +++++++++++++++++++------------
 1 file changed, 19 insertions(+), 12 deletions(-)

diff --git a/README.md b/README.md
index cb0ca2b..13e75af 100644
--- a/README.md
+++ b/README.md
@@ -39,28 +39,35 @@ 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:
 
 ```
-cd $HOME
-module load python/3.8.2-gcc
-pip install --user mpi4py pymatgen
-wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
-bash Miniconda3-latest-Linux-x86_64.sh
+module load python/3.9.12
+conda init
+
+logout, log back in
 
-# load miniconda
-source ./.bashrc
+module load python/3.8.2-gcc
+module load gcc/7.4.0
+module load openmpi/4.0.1-gcc
 
+pip3 install --user mpi4py
 conda create -n HiPRGen_RNMC python=3.8
 conda activate HiPRGen_RNMC
 conda install -c conda-forge openbabel pygraphviz pymatgen pycairo
 
-
-git clone https://github.com/BlauGroup/HiPRGen.git
 git clone https://github.com/BlauGroup/RNMC.git
 cd RNMC
 module load gsl
-CC=g++ ./build.sh
+CXX=g++ ./build.sh
+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 gsl
 export PATH=$PATH:$PROJ/RNMC/build
-cd ../HiPRGen
-python test.py 2
 ```
 
 ### Tests