Package: wnpp Severity: wishlist Owner: Drew Parsons <dpars...@debian.org>
* Package name : pymatgen Version : 2020.4.29 Upstream Author : Shyue Ping Ong <on...@eng.ucsd.edu> * URL : https://pymatgen.org/ * License : MIT Programming Lang: Python Description : Python Materials Genomics for materials analysis Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. These are some of the main features: 1. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. 2. Extensive input/output support, including support for VASP (http://cms.mpi.univie.ac.at/vasp/), ABINIT (http://www.abinit.org/), CIF, Gaussian, XYZ, and many other file formats. 3. Powerful analysis tools, including generation of phase diagrams, Pourbaix diagrams, diffusion analyses, reactions, etc. 4. Electronic structure analyses, such as density of states and band structure. 5. Integration with the Materials Project REST API, Crystallography Open Database. To be maintained under the banner of the debichem team.