5 projects
bigchem
A distributed system for scaling and parallelizing quantum chemistry calculations
qcop
A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
qcio
Beautiful and user friendly data structures for quantum chemistry.
qcparse
A package for parsing Quantum Chemistry program file outputs into structured qcio data objects.
chemcloud
Fast, secure, scalable quantum chemistry. A Python client for the the ChemCloud server.