This project proposes to integrate the cclib data parsing library with Avogadro-2 using the Chemical JSON format. Chemical JSON is a standard JSON format being developed by the OpenChemistry group across different applications. With integration of cclib, Avogadro-2 will acquire the ability to efficiently parse various types of output files and render any one of the 45 data points (wherever feasible) which cclib can extract. The project aims to extend the Chemical JSON format with the different data points that cclib can parse, and have cclib pass this extended Chemical JSON to Avogadro-2 via a simple command call. To display the information being provided by the Chemical JSON, the functionality to read and render specific data points will have to be implemented in Avogadro-2. This abstraction of restricting the data exchange to Chemical JSON greatly limits the dependency of Avogadro-2 on cclib. In the future, this interface can be extended by another data parsing library to provide information in a standard format (i.e. Chemical JSON); building upon the powerful plugin architecture on which Avogadro-2 is designed upon.

Organization

Student

Sanjeed Schamnad

Mentors

  • ATenderholt
  • Karol Langner
close

2016