[Debichem-devel] Bug#1132990: ITP: pymatgen-core -- pymatgen core modules

[Drew Parsons]

Package: wnpp
Severity: wishlist
Owner: Drew Parsons <dparsons at debian.org>
X-Debbugs-Cc: debian-devel at lists.debian.org, debian-science at lists.debian.org, debichem-devel at lists.alioth.debian.org

* Package name    : pymatgen-core
  Version         : 2026.3.9
  Upstream Contact: Shyue Ping Ong <shyuep at gmail.com>
* URL             : https://github.com/materialsproject/pymatgen-core
* License         : MIT
  Programming Lang: Python
  Description     : pymatgen core modules

 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.
 .
 This package provides the core Python 3 modules used by pymatgen.

The latest release of pymatgen massively refactored the code
structure, splitting out core modules into a separate pymatgen-core
package.

To be maintained by the Debichem team alongside the main pymatgen
package.