Installation

Requirements

• Python >= 3.9

• numpy

• scipy

• matplotlib

• ase

• networkx

• pandas

• PlottingTool

Install

Clone the repository and install in editable mode:

cd /path/to/EPRoducer
pip install -e .

This also installs the eproducer command-line tool. To verify:

eproducer -h

ORCA and MATLAB set up

The shell scripts of EPRoducer that run calculations (e.g. gval_workflow, extract_EPRspec and spectrum_from_gval) call load_modules, which sources $HOME/sw/load_modules.sh. Create that file so that it makes the next programs available:

• ORCA, used by gval_workflow. The variable orca must point to the ORCA binary, e.g.

  orca_path="<absolute path to the Orca directory>"
  export PATH=${orca_path}:$PATH
  export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:$orca_path"
  
  orca="$orca_path/orca"
  

• MATLAB with EasySpin in its path, used by extract_EPRspec and spectrum_from_gval (e.g. module load matlab in a cluster).

gval_postpro and extract_bonds_vmd also need vmd in your PATH.