Installation
============

APDFT does not perform calculations itself. You will need access to one of the supported QM codes as listed [here]. However, it is not required to install APDFT on the same machine as the QM code. This separation is often useful since the calculations need to run on a compute cluster while it is more convenient to do pre-processing interactively on a workstation. This is particularly true if the version of python on the compute cluster is not recent enough.

Installing APDFT
----------------

You can install APDFT from PyPI:

.. code ::

    pip install apdft

For regular users, this is sufficient.

Installing the development version
----------------------------------

First, clone APDFT from github:

.. code ::

    git clone https://github.com/ferchault/APDFT.git
    cd APDFT

APDFT requires python 3.6 or newer. If that is met, all dependencies can be installed as follows:

.. code ::
    
    pip3 install jinja2 basis_set_exchange Cython numpy scipy h5py pyscf cclib structlog colorama

Finally, the paths need to be set correctly:

.. code ::

    echo 'export PATH="'$(realpath src)':$PATH"' >> ~/.bashrc
    echo 'export PYTHONPATH="'$(realpath src)':$PYTHONPATH"' >> ~/.bashrc
    source ~/.bashrc

Now you are ready to run *cli.py* on the command line as a substitute for *apdft* which would be installed by pip. Have a look at :ref:`Getting Started` to see an example.