Parsers and algorithms for computational chemistry logfiles
Role in this project:
Back-end Developer Contributions:10 commits, 3 PRs, 9 comments in 12 days
Contributions summary:Alessandro primarily focused on fixing parsing issues within the `cclib` library, specifically related to the parsing of output files from the computational chemistry software Psi4. Their contributions include fixing the parsing of molecular orbital coefficients, normal modes, and the origin point. Furthermore, the user added a new regression test for Psi4 and addressed an issue regarding finite-difference scf data. They also added parsing functionalities for the functional used in Psi4 calculations and addressed a minor issue with the CJSON bond atom index.
computational-chemistrylogfileparserpythonquantum-chemistry
Model-based design and verification for robotics.
Role in this project:
Backend & Algorithm Engineer Contributions:7 reviews, 5 commits, 3 PRs in 1 month
Contributions summary:Alessandro implemented and refined EigenPtr type casters for pybind11, enabling the use of Drake's Eigen types within Python bindings. They added test cases to validate these bindings and ensure compatibility with the Eigen library. Furthermore, the user contributed to the VPolytope class by adding the ability to create VPolytope objects from non-minimal sets of vertices and improved the algorithm. They also modified the PlanarSceneGraphVisualizer to leverage this enhanced VPolytope functionality.
roboticsdrake