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:11 commits, 7 PRs, 9 comments in 2 years 1 month
Contributions summary:Orion primarily contributed to integrating and fixing compatibility issues with the Open Babel library within the pymatgen code. This involved modifying import statements, adapting code to work with different versions of Open Babel (specifically 3.0), and updating existing functions to use the library correctly. They also added a new method and unit tests for handling XYZ files. This included modifications to the BabelMolAdaptor class.
pymatgenpythonsciencematerials-sciencematerials-informatics
Contributions:20 pushes, 1 branch in 4 years 3 months