.. _installation:

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

**pyRET** is tested using `python-3.13`. Interfacing with **Quantum ESPRESSO** uses **pymatgen** to interface with structure files. To use this feature, install **pymatgen** using **conda** by followin the instructions in `<https://pymatgen.org/installation.html>`.

.. code-block:: bash
    $ conda install --channel conda-forge pymatgen

The basic packages of **PyRET** can be installed with pip. To install using **pip**, first clone the git repository, and then run pip install from the py-RET directory.

.. code-block:: bash

   $ git clone https://github.com/MICCoMpy/PyRET
   $ cd PyRET
   $ pip install .

**PyRET** depends on the following packages:
	- ``numpy``
	- ``scipy``
	- ``h5py``
	- ``matplotlib``
	- ``mpi4py``
	- ``pyscf``

These packages should be automatically installed using **pip**, but can also manually installed.

Interfacing with the Quantum Defect Embedding Theory (QDET) output containing multi-Slater determinants of the many-body energy eigenstates requires **PyRET** to read the **wfreq.json** output file generated by the **West code <https://west-code.org/>**. For this to work, **westpy <https://west-code.org/doc/westpy/latest/installation.html>** must be installed and added to the python environment path.

Importing wavefunctions and computation of the matrix elements can be done parallely using the **mpi4py** package. Alongside with **mpi4py** this will also require an existing MPI implementation (e.g. MPICH or OpenMPI).

Finally, in parallel mode, if wavefunctions are to be imported from **hdf5** files, the **h5py** package must be installed with MPI support.