Manas Sharma

PyFock: A Just-In-Time Compiled Gaussian Basis DFT Python Code for CPU and GPU Architectures.

Despite the robust ecosystem, ease of use, and flexibility offered by Python, most of the current popular quantum chemistry codes are still developed in Fortran, C, or C++, due to their speed advantage over Python. Furthermore, the tedious compilation process acts as a barrier for many aspiring beginners. PySCF and Psi...