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Benasque 2025

Below we provide installation instructions for octopus for the TDDFT school in Benasque 2025

Installing required libraries

During the school we use several features of Octopus that require external libraries. As a first step these libraries have to be installed. Below we provide a few shell scripts that help to install the libraries and octopus. All of the scripts have to be executed in the same folder.

Installing libxc

Copy this bash code to a script with name build-libxc.sh. Note, that for libxc we have to enable the Fortran support.

Expand to see the shell script

Next, we have to make the script executable and run it

chmod +x build-libxc.sh
./build-libxc.sh

Installing CGAL library

Copy the following bash code to build-cgal.sh

Expand to see the shell script

As for the case of libxc, we also make this executable and run it

chmod +x build-cgal.sh
./build-cgal.sh

Installing Octopus

Once the required libraries are in place, we finally can install octopus.

Expand to see the shell script
More details on the CMake options and variables that are used in this build script can be found here …

chmod +x build-octopus.sh
./build-octopus.sh

Octopus Tutorials as Jupyter Notebooks

Several of the Octopus tutorials have already been converted to Jupyter notebooks. You can find them in this git repository:

https://gitlab.mpcdf.mpg.de/mpsd.training/benasque-tutorials-2025/