9 projects
qcportal
A distributed compute and database platform for quantum chemistry.
qcfractal
A distributed compute and database platform for quantum chemistry.
qcengine
A compute wrapper for Quantum Chemistry.
qcelemental
Core data structures for Quantum Chemistry.
pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR) method
qikpropservice
API wrapper CLI and library for MolSSI QikProp as a Service
mmic
cmselemental
opt-einsum
Optimizing numpys einsum function