Install

The simplest approach is to first install the various dependencies into a conda environment.

conda create --name profess cmake python=3 numpy scipy
conda activate profess
conda install -c conda-forge libxc armadillo fftw

Next, clone the profess repo, using --recursive to obtain necessary submodules.

git clone --recursive https://github.com/profess-dev/profess
cd profess

Then, build profess with cmake, replacing <conda-dir> with the path to your conda root directory.

mkdir build; cd build
cmake -DLIBXC_INCLUDE_DIR=<conda-dir>/envs/profess/include -DLIBXC_LIBRARY_DIR=<conda-dir>/envs/profess/lib ..
make
export PYTHONPATH=$PYTHONPATH:$PWD

Finally, run the tests.

cd ../test
python -m unittest