11 projects
qccompute
A package for operating Quantum Chemistry programs using qcdata standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
qccodec
Encode qcdata inputs into native quantum chemistry files and decode (parse) program outputs into structured qcdata objects.
qcdata
Beautiful and user friendly data structures for quantum chemistry.
qcinf
Cheminformatics algorithms and structure utilities using standardized qcdata data structures.
qcref
Lightweight, dependency-free chemistry reference data (CODATA constants, periodic table, solvents) where every value carries its source.
qcconst
Deprecated: qcconst has been renamed to qcref. Installing this package installs qcref.
chemcloud
Fast, secure, scalable quantum chemistry. A Python client for the the ChemCloud server.
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.
