pymatgen is the Python library powering the Materials Project (www.materialsproject.org).
Project description
Pymatgen (python materials genomics) is the python library that powers the Materials Project (http://www.materialsproject.org). 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).
The public version of pymatgen 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 contact the maintainer of this library (shyue@mit.edu) 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.
For documentation and usage guide, please refer to the latest documentation at our github page (http://materialsproject.github.com/pymatgen/). If you wish to be notified via email of pymatgen releases, you may become a member of pymatgen’s Google Groups page (https://groups.google.com/forum/?fromgroups#!forum/pymatgen/).
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