/tools/grid

grid

theochem/grid

86 stars29 forksPythonWebsiteAdded February 4, 2026
summary

Grid is a Python library that facilitates numerical integration, interpolation, and differentiation, primarily aimed at supporting density-functional theory calculations in quantum chemistry. It is designed to assist researchers in the quantum chemistry community with various computational tasks related to molecular properties.

description

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

topics

computational-chemistrycubatureintegrationpythonquadraturequantum-chemistryquantum-chemistry-packagesinterpolationclenshaw-curtiscoordinate-transformationlebedevnumerical-differentiationnumerical-integrationpartial-differential-equations

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