- Name - Anchal Satishkumar Malani
- Email - f20202080@goa.bits-pilani.ac.in
- GitHub Profile
- BITS Pilani University, India, M.Sc. in Chemistry and B.E. in Electrical and Electronics
- Raphaël Robidas
- Claude Legault
Université de Sherbrooke
CalcUS aims to democratize access to computational chemistry by providing a user-friendly web interface to simplify running and analyzing quantum mechanical calculations. These calculations allow the researchers to better understand the properties of molecules or the underlying mechanisms of chemical reactions. Quantum chemistry projects can involve performing calculations on a large number of structures (10-100) with different parameters(1-10). Currently, these calculations have to be launched individually and sequentially. This project aims to add the feature to make this process seamless and highly automated, from launching the calculations to reporting the results.
Backend for Batch Calculations_1
Backend for Batch Calculations_0
FrontEnd for Batch Calculations
The Batch Calculations web-page is created which allows user to choose fixed parameters and dynamic parameters for a given batch.All parameter combinations for all calculation types are supported. The different sets of parameters are created dynamically and calculations are performed on each combination. And finally, database models are created to handle the results of batch calculations.
- Calculation Web UI aimed specifically at Batch Calculations is created
- Workflow to handle Batch Calculations is implemented.
- Database Models required for calculations and reporting results is implemented
- Web UI for Reporting Results
- Unit and Integration Tests