Introduction

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. This repository contains the Python input generators that can be run on the command line by the Avogadro 2 application to generate input for various codes, such as NWChem, Gaussian, MOPAC, and others.

Avogadro 2 is being developed as part of the Open Chemistry project at Kitware, along with companion tools and libraries to support the work.

Installing

These scripts need to be installed in a location where the Avogadro 2 application can find them. They use the JSON API described in the Avogadro 2 API documentation, but the best way to learn is to look at the existing scripts and adapt them to your needs.

Commands

• Dalton dalton
• GAMESS-UK gamessuk
• Gaussian gaussian
• MOLPRO molpro
• MOPAC mopac
• NWChem nwchem
• Orca orca
• PySCF pyscf
• Psi4 psi4
• Q-Chem qchem
• TeraChem terachem

Contributing

You should fork the repository on GitHub, and submit a pull request for new input generators. We encourage you to discuss any new generators on our development list.

Our wiki is used to document features, flesh out designs and host other documentation. Our API is documented using Doxygen with updated documentation generated nightly. We have several mailing lists to coordinate development and to provide support.