Python tools for quantum chemistry integrals dumping and data post-processing.
Enrico Ronca
- Python 2.6, 2.7, 3.2, 3.3, 3.4
- Numpy 1.6.2 or higher
- Scipy 0.10 or higher (0.12.0 or higher for python 3.3, 3.4)
- PySCF for Integrals Calculation in Integrals Dumping scripts.
To make python be able to find PYQCTools, edit environment variable PYTHONPATH,
e.g. if pyscf is installed in /opt/PYQCTools:
export PYTHONPATH=/opt:$PYTHONPATH
Documentation is available at: http://eronca.github.io/PYQCTools