Installation

To avoid issues with other python installations, it is recommended to use a virtual environment and instsall the required packages there, activate the environment, and then compile it:

python -m venv .venv
source .venv/bin/activate
pip install -r src/requirements.txt
make --directory=src

As of version 1.2, a few strategic parts of the code have been rewritten in FORTRAN thus leading to a considerable speed up. These FORTRAN subroutines are then integrated into the AIMS code thanks to the f2py project. Accordingly, these FORTRAN subroutines need to be compiled before running AIMS. A Makefile has been provided for convenience. Hence, one simply needs to type the command:

make

The user may change the choice of FORTRAN compiler as well as the compilation options by editing the Makefile.