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.

To use pyQChem in your Python environment you have to put this folder in the directory of your PYTHONPATH variable. On Unix/Max, if this variable is not set, add the following line to your .bash_profile:

export PYTHONPATH= (path_to_your_folder)

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 and Matthew Goldey, April 2014