9 projects
qcengine
A compute wrapper for Quantum Chemistry.
qcelemental
Core data structures for Quantum Chemistry.
qcfractal
A distributed compute and database platform for quantum chemistry.
qcportal
A distributed compute and database platform 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