mopactools

A Python package for pre-processing, running, and post-processing calculations using the Molecular Orbital Package (MOPAC). As a starting point, this package contains a Python wrapper for the diskless, stateless API that was included in the most recent major release of MOPAC. In the future, this package is intended to be a home to other functionality that might be developed by MOPAC’s open-source community and user base.

• Installation
• API
  • from_file()
  • from_data()
  • MopacSystem
  • MopacState
  • MozymeState
  • MopacProperties
  • VERSION
• Example