PyQChem is a Python module designed for an intuitive manipulation of Q-Chem input and output files. It was written with special focus on the features of IPython such as tab completion and easy access to help docstrings via the question mark operator.
Use conda to add the latest release of pqQChem to your environment (recommended),
conda install -c awhauser pyqchem
or clone and install the current Github development version via
git clone https://github.com/hauser-group/pyQChem.git
cd pyQChem
pip install .
Two IPython notebooks (and support files) are provided as an introduction to basic inputfile handling and outputfile parsing. Example Python scripts that use pyQChem can be found in the 'demos' directory.
Andreas W. Hauser, Matthew Goldey, Ehud Tsivion and Michael Wormit, January 2015
Ralf Meyer and Thomas Heavey, September 2018