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 commits, 5 PRs, 5 comments in 1 year 5 months
Contributions summary:Brandon primarily contributed to the `pymatgen` library, focusing on enhancements to the QChem input/output module and the LAMMPS module. Their work included adding functionality to parse energies from the `gen_scfman` module in QChem 5, adding improper dihedrals to the LAMMPS data parser, and updating the LAMMPS log file parser. They also refactored the `QCInput` class and added corresponding unit tests. These changes indicate a focus on improving the usability and expanding the capabilities of the library.
pymatgenpythonsciencematerials-sciencematerials-informatics
atomate is a powerful software for computational materials science and contains pre-built workflows.
Role in this project:
Back-end Developer Contributions:69 commits, 6 PRs, 4 comments in 11 months
Contributions summary:Brandon primarily contributed to the development of the atomate software, a computational materials science tool. Their work involved creating a drone for the LAMMPS molecular dynamics package, which included defining the drone's schema and generating task documents. They also incorporated fireworks for workflow automation and created workflows for running and storing LAMMPS simulations. Furthermore, the user introduced the concept of a custom input file generator.
computational-materials-science