/tools/PyFock

PyFock

manassharma07/PyFock

GitHub
simulationtoolproperty-predictionquantum-chemistry
56 stars7 forksPythonWebsiteAdded February 5, 2026
summary

PyFock is a pure Python Gaussian basis DFT code that enables efficient quantum chemistry calculations with GPU acceleration. It is designed for molecular systems and supports various functionalities for calculating molecular integrals and properties.

description

An efficient and fully parallelized pure python DFT code with GPU acceleration

topics

cuda-supportdensity-functional-theorydft-calculationsquantum-chemistry

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