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>.

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.

$ 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.