A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
THIS FEATURE BRANCH ENDED UP BEING A LOT MORE THAN JUST FILE COMPUTE. Added all computational primitives for compute() function to work on files and SinglePointInput objects.
THIS FEATURE BRANCH ENDED UP BEING A LOT MORE THAN JUST FILE COMPUTE. Added all computational primitives for
compute()function to work on files andSinglePointInputobjects.