Parsers and algorithms for computational chemistry logfiles
Role in this project:
Back-end Developer Contributions:36 commits, 20 PRs, 141 comments in 1 year 5 months
Contributions summary:Sagar contributed significantly to the development of cclib, a computational chemistry library. Their work primarily involved creating and refining file writers, particularly for the MOLDEN format. They implemented new sections for the MOLDEN writer, addressing data formatting, and improved existing functionality. Additionally, they fixed a `TypeError` related to JSON serialization within a related file writer.
computational-chemistrylogfileparserpythonquantum-chemistry
Contributions:18 pushes, 1 branch in 5 years 10 months