Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
Role in this project:
Back-end Developer Contributions:33 commits, 4 PRs, 21 comments in 1 month
Contributions summary:Rees primarily contributed to the development of the `pymatgen` library, specifically focusing on input/output functionalities and advanced transformations. They implemented IO for ShengBTE CONTROL files and developed classes for transforming Pymatgen structures into supercells and randomly displaced supercells, as well as refactoring and fixing bugs. Their contributions demonstrate a focus on extending the library's capabilities for materials science analysis and simulations.
pymatgenpythonsciencematerials-sciencematerials-informatics
Contributions:31 pushes, 1 branch in 5 years