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:6 commits, 1 PR in 2 days
Contributions summary:Oxana primarily contributed to the `pymatgen` library, focusing on the `analysis` and `transformations` modules. Their work included adding features to the `add_adsorbate` function, integrating updates from the upstream repository, and adding tests to verify the correct behavior of the adsorbate translation feature. Further changes involved formatting adjustments to the code and updating comments, showcasing a focus on code maintainability and correctness.
pymatgenpythonsciencematerials-sciencematerials-informatics
atomate is a powerful software for computational materials science and contains pre-built workflows.
Contributions:1 review, 293 commits, 25 PRs in 3 years 7 months
computational-materials-science