NWChemEx Unofficial Install Script

Currently this scrips performs the NWChemEx setup for Ubuntu 24.04 LTS. To install NWChemEx via this script, you will need to first update your system and install the necessary packages for NWChemEx and its dependencies.

Update the system:

sudo apt update && sudo apt upgrade

Install the necessary packages:

sudo apt install python3.12-venv \
cmake \
build-essential \
git \
libopenmpi-dev \
python3.12-dev \
libboost-dev \
nwchem \
wget \
libeigen3-dev \
libopenblas-dev

With the dependencies installed, you can then navigate to your desired install path and clone this repository and start the install process:

git clone https://github.com/jlheflin/NWChemEx-BashInstallScript.git
cd NWChemEx-BashInstallScript
bash ./install_nwchemex.sh

This will clone the NWChemEx stack, the Libint2 source package, and build both from source using cmake. All necessary paths and exports will then be printed out to a file called setup_env.sh, from there you can source the file and have a working environment for NWChemEx:

source ./setup_env.sh

This will export the PYTHONPATH and LD_LIBRARY_PATH variables, rendering the shell ready for Python development activities.

To test that the environment setup is working, you can run the follwing commands:

python3.12 -c "import friendzone"
python3.12 -c "import nwchemex"
python3.12 -c "import chemcache"
python3.12 -c "import chemist"
python3.12 -c "import integrals"
python3.12 -c "import nux"
python3.12 -c "import parallelzone"
python3.12 -c "import pluginplay"
python3.12 -c "import scf"
python3.12 -c "import simde"
python3.12 -c "import tensorwrapper"

If you encounter no errors, you have successfully sourced the setup_env.sh file and are ready to start using NWChemEx!

The install_nwchemex.sh script can be modified to specify the specific version of Libint2, or even the specific URL you want to pull NWChemEx from. This script was made to be as hands off as possible for the user, so if you encounter issues please let me know!