pymatgen is the Python materials analysis library powering the Materials Project (www.materialsproject.org).
Project description
Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. It currently powers the public Materials Project (http://www.materialsproject.org), an initiative to make calculated properties on a large number of materials available to materials researchers and designers. These are some of the main features:
Highly flexible classes for the representation of Element, Site, Molecule, Structure objects.
Extensive io capabilities to manipulate many VASP input and output files (http://cms.mpi.univie.ac.at/vasp/) and the crystallographic information file format. This includes generating Structure objects from vasp input and output. There is also support for Gaussian input files and XYZ file for molecules.
Comprehensive tool to generate and view compositional and grand canonical phase diagrams.
Electronic structure analyses (DOS and Bandstructure).
Integration with the Materials Project REST API.
The pymatgen library is free (as in free beer) to download and to use. However, we would also like you to help us improve this library by making your own contributions as well. These contributions can be in the form of additional tools or modules you develop, or even simple things such as bug reports. Please read the Contributing section or contact the maintainer of this library (shyuep@gmail.com) to find out how to include your contributions via github or for bug reports.
Note that pymatgen, like all scientific research, will always be a work in progress. While the development team will always strive to avoid backward incompatible changes, they are sometimes unavoidable, and tough decisions have to be made for the long term health of the code.
The most up-to-date documentation is available at our github page (http://materialsproject.github.com/pymatgen/), where you can also report any bugs/issues. If you wish to be notified of pymatgen releases, you may become a member of pymatgen’s Google Groups page.
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