pymatgen is the Python 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:
1. Highly flexible classes for the representation of Element, Site, Molecule,
Structure objects.
2. 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.
3. Comprehensive tool to generate and view compositional and grand canonical
phase diagrams.
4. Electronic structure analyses (DOS and Bandstructure).
5. Integration with the Materials Project REST API.
The latest stable version of pymatgen and its accompanying documentation
(http://packages.python.org/pymatgen) is always on PyPI. The
bleeding edge developmental version is available at our GitHub repo at
https://github.com/materialsproject/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/).
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:
1. Highly flexible classes for the representation of Element, Site, Molecule,
Structure objects.
2. 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.
3. Comprehensive tool to generate and view compositional and grand canonical
phase diagrams.
4. Electronic structure analyses (DOS and Bandstructure).
5. Integration with the Materials Project REST API.
The latest stable version of pymatgen and its accompanying documentation
(http://packages.python.org/pymatgen) is always on PyPI. The
bleeding edge developmental version is available at our GitHub repo at
https://github.com/materialsproject/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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