[Debichem-devel] Bug#962268: ITP: pymatgen -- Python Materials Genomics for materials analysis

[Drew Parsons]

Package: wnpp
Severity: wishlist
Owner: Drew Parsons <dparsons at debian.org>

* Package name    : pymatgen
  Version         : 2020.4.29
  Upstream Author : Shyue Ping Ong <ongsp at 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.