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 & Test Automation Engineer Contributions:22 commits, 5 PRs, 6 comments in 7 months
Contributions summary:Ruoxi implemented a new input set, MPAbsorptionSet, for generating frequency-dependent dielectrics within the pymatgen library. They added the class and related methods to handle calculations of optical properties. The user also wrote tests for the new functionality, demonstrating a focus on ensuring the correctness of the implementation. Further commits refined the implementation and corrected calculations.
pymatgenpythonsciencematerials-sciencematerials-informatics
atomate is a powerful software for computational materials science and contains pre-built workflows.
Role in this project:
Back-end Developer & Materials Science Engineer Contributions:6 commits, 1 PR, 1 comment in 2 months
Contributions summary:Ruoxi primarily contributed to the `atomate` repository, focusing on developing and refining components related to calculating frequency-dependent dielectric functions. This involved creating and modifying Python scripts within the `atomate/vasp` module to handle calculations using VASP, a computational materials science software. The user also added and modified firework workflows and input sets related to the absorption calculations.
computational-materials-science