Software Development
OpenMolcas
Currently, I am a developer on one of the biggest community driven effort to develop for quantum chemistry software OpenMolCas. OpenMolcas can apply various electronic structure methods to chemical systems. It is specially geared to multiconfigurational methods such as CASSCF and CASPT2. Up to date, I contributed to a faster matrix multiplication algorithm and one-center correction of two electron integrals for inner projection methods including Cholesky decomposition and Resolution-of-Identity approaches.
OpenMechanochem
I developed a Python based module for pulling and pushing simulations that can work with the Atomic Simulation Environment (ASE) which is a Python framework. This can them be pathced with variety of quantum chemical software packages such as Gaussian, Q-Chem, DFTB+ among others. This is a significant contribution for the computational mechanochemistry community because only a single QM package has module for mechanochemical pulling. This paves the way for novel research by providing a readily available tool for mechanochemical simulations.
TrajView
In addition to algorithm development for chemical simulations, I also have experience in developing GUI using Python for chemistry applications. I developed TrajView which is a molecular trajectory viewer application which utilizes Voila, IPython, PyPlot, NumPy and ASE. This allows the user to view molecular trajectories. The application window also displays energies and forces during the trajectory. TrajView includes a molecular property plotting tool. This allows the use to plot bonds, angles, and dihedrals. Additionally, the plotted property is simultaneously visualized on the side. Data and image export is also possible.
