Installation

PyQchem can be installed directly from the source code (python package) or via PyPI repository. Q-Chem is not necessary to be installed in the system but, of course, it will be necessary later on to perform calculations. Still some of pyqchem features can be used without Q-Chem.

Requirements

  • Python 2.7.x/3.5+
  • numpy
  • scipy
  • matplolib
  • requests
  • lxml
  • wfnsympy (optional: for symmetry analysis)
  • paramiko (optional: for remote calculations)

Install

  1. From source code

    git clone https://github.com/abelcarreras/PyQchem.git pyqchem
    cd pyqchem
    python setup.py install --user
    
  2. From PyPI repository

    pip install pyqchem --user
    

Q-Chem setup

PyQchem checks two environment variables to locate Q-Chem installation: $QC and $QCSCRATCH. $QC contains the path to the root directory of Q-Chem installation. This directory should contain a /bin directory where qchem run script is placed. $QCSCRATCH contains the path to scratch directory.

Note

$QCAUX and $QCREF environment variables are not directly used by pyqchem but they are used by Q-Chem to properly run. Check Q-Chem manual for further information.