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:30 reviews, 180 commits, 29 PRs in 2 years 3 months
Contributions summary:Rhys primarily focused on debugging and improving the `pymatgen` library, specifically within the `analysis/local_env.py` and `analysis/phase_diagram.py` modules. Their work involved identifying and fixing bugs related to Voronoi neighbor calculations and decomposition energy computations, along with adjustments for improved numerical stability. They also introduced improvements to the phase diagram functionalities and made minor corrections.
pymatgenpythonsciencematerials-sciencematerials-informatics
Contributions:4 commits, 3 pushes, 1 branch in 1 year 5 months