Quantum Chemistry Packages Python Packages

qc-iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

qc-grid

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

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

grid-tmp

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