ChemTools is an open-source Python library for interpreting quantum chemistry calculations. It is currently the only library capable of interpreting those calculations using Conceptual Density Functional Theory – a framework that has matured over the last four decades but still lacks exposure to practicing chemists.

In this project, I will contribute to ChemTools library by breaking its dependency on HORTON2 - a library reliant on Python 2. The functionality fulfilled by the latter will be replaced using libraries developed by the QC-Devs team: IOData, gbasis, grid, and denspart.

Additionally, I will incorporate the functionality of PySCF - a popular library for quantum chemistry calculations. This will result in a much better cross-functionality and any computational bottlenecks present in ChemTools.

Organization

Student

Victor Hugo Cano Gil

Mentors

  • Farnaz Heidar-Zadeh
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2021