Package: wnpp Severity: wishlist Owner: Drew Parsons <[email protected]> X-Debbugs-Cc: [email protected], [email protected], [email protected]
* Package name : pymatgen-core Version : 2026.3.9 Upstream Contact: Shyue Ping Ong <[email protected]> * 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.
