qmpy

qmpy is the backend responsible for creating and running the Open Quantum Materials Database (http://oqmd.org). The OQMD is a project created in Chris Wolverton’s group at Northwestern University (http://wolverton.northwestern.edu).

Features

• Facilitates direct access to a database of over 250,000 DFT calculations
• Powerful and flexible tools for generating phase diagrams
• Methods for automating VASP calculations (job submission, collection and error handling)

Getting Started

Install qmpy with pip or easy install:

pip install qmpy

or

easy_install -U qmpy

You can also install from source. For mmore on that see Installation.

Contribute

• Issue Tracker: http://code.google.com/p/qmpy/issues
• Source: http://code.google.com/p/qmpy/source

Support

If you are having issues, please let us know. We can be reached at oqmd.contact@gmail.com.

License

The project is licensed under the MIT license.

Indices and tables

• Index
• Module Index
• Search Page