8 projects
qcio
Beautiful and user friendly data structures for quantum chemistry.
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.
qccodec
A package for parsing Quantum Chemistry program file outputs into structured qcio data objects.
qcinf
Cheminformatics algorithms and structure utilities using standardized qcio data structures.
bigchem
A distributed system for scaling and parallelizing quantum chemistry calculations
chemcloud
Fast, secure, scalable quantum chemistry. A Python client for the the ChemCloud server.
qcconst
Physical constants, conversion factors, and a periodic table with clear source information for every value.
qcparse
A package for parsing Quantum Chemistry program file outputs into structured qcio data objects.
