PyRank

Quantum Chemistry Packages Python Packages

Python packages with the GitHub topic quantum-chemistry-packages. Sorted by relevance, with stars and monthly downloads.
theochem
qc-iodata

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

2K 163 54
theochem
iodata

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

506 163 54
theochem
qc-grid

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

172 91 36
theochem
grid-tmp

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

70 91 36
theochem
qc-grids

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

5 91 36