Installing ChemShell on Windows (WSL/Ubuntu)

For Windows users, the Windows Subsystem for Linux (WSL) is a convenient way to run scientific programs like ChemShell.

To install WSL, you can open a terminal (run as administrator) and use the following command,

wsl --install

By default, this will install Ubuntu into the WSL environment, and the rest of these instructions assume that you are using Ubuntu as your Linux distro (so the rest of the instructions should work for a pure Ubuntu build too)

Note

If you run into any problems with these instructions, you can ask for help on the ChemShell user forum

Once WSL is setup, you can try either a GNU or Intel build. Also, the code can be compiled either as a serial code that will run on one CPU, or as a parallel code that will run on many CPUs (using MPI).

The following commands should all be run in the WSL shell, not in the native Windows terminal.

GNU Serial

A GNU serial build will require the following packages to be installed before ChemShell is built:

sudo apt install build-essential
sudo apt install cmake
sudo apt install gfortran
sudo apt install libblas-dev
sudo apt install liblapack-dev
sudo apt install python3-dev
sudo apt install python3-numpy

Then, ChemShell can be built from the ChemShell root directory:

./setup --fc gfortran --cc gcc

GNU Parallel

The required packages for a GNU parallel build are similar, with a couple of additional requirements:

sudo apt install build-essential
sudo apt install cmake
sudo apt install gfortran
sudo apt install libblas-dev
sudo apt install liblapack-dev
sudo apt install python3-dev
sudo apt install python3-numpy
sudo apt install libopenmpi-dev
sudo apt install libscalapack-openmpi-dev

Then, ChemShell can be compiled with the command:

./setup --mpi --fc mpifort --cc mpicc

Intel Serial

Warning

The following instructions are for Intel OneAPI 2025.1.3. Different versions might require different commands and some Intel versions will not work correctly.

Firstly, an Intel build still requires a number of Ubuntu packages:

sudo apt install build-essential
sudo apt install cmake
sudo apt install python3-dev
sudo apt install python3-numpy

But unlike most dependencies, Intel compilers cannot be directly installed using the package manager. Instead the following commands will install the Intel compilers:

wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/4a5320d1-0b48-458d-9668-fd0e4501208c/intel-oneapi-base-toolkit-2025.1.3.7_offline.sh
sudo sh intel-oneapi-base-toolkit-2025.1.3.7_offline.sh
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0ed71121-bd80-4ba7-ab54-805138bf06a7/intel-oneapi-hpc-toolkit-2025.1.3.10_offline.sh
sudo sh intel-oneapi-hpc-toolkit-2025.1.3.10_offline.sh

Warning

To use the Intel compilers you must source them first (by default, source /opt/intel/oneapi/setvars.sh). You must do this to either build or run ChemShell.

The two individual installers will run in an interactive mode. Please choose the recommended install.

Finally, ChemShell can be compiled with the following command:

./setup --fc ifx --cc icx

Intel Parallel

Warning

The following instructions are for Intel OneAPI 2025.1.3. Different versions might require different commands and some Intel versions will not work correctly.

Firstly, an Intel build still requires a number of Ubuntu packages

sudo apt install build-essential
sudo apt install cmake
sudo apt install python3-dev
sudo apt install python3-numpy

But unlike most dependencies, Intel compilers cannot be directly installed using the package manager. Instead the following commands will install the Intel compilers:

wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/4a5320d1-0b48-458d-9668-fd0e4501208c/intel-oneapi-base-toolkit-2025.1.3.7_offline.sh
sudo sh intel-oneapi-base-toolkit-2025.1.3.7_offline.sh
wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0ed71121-bd80-4ba7-ab54-805138bf06a7/intel-oneapi-hpc-toolkit-2025.1.3.10_offline.sh
sudo sh intel-oneapi-hpc-toolkit-2025.1.3.10_offline.sh

Warning

To use the Intel compilers you must source them first (by default, source /opt/intel/oneapi/setvars.sh). You must do this to either build or run ChemShell.

The two individual installers will run in an interactive mode. Please choose the recommended install.

Finally, ChemShell can be compiled with the following command:

./setup --mpi --fc mpiifx --cc mpiicx

Testing

To test your build of ChemShell, issue the following commands:

cd test/
./test

This will start the ChemShell test suite.

Building the Documentation

If you want to build the documentation locally, the following additional packages are required

sudo apt install python3-sphinx
sudo apt install python3-numpydoc
sudo apt install python3-sphinx-rtd-theme

Then navigate to the docs directory and issue the command

make

When the documents are finished, you should find the files manual.html and tutorial.html in the directory.