A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
Run compute(..., print_stdout=True) using DualProgramInput and the stdout of the subprogram, e.g., terachem when using geometric as an optimizer, does not print its stdout to the terminal.
coltonbh
commented
7 months ago
Run
compute(..., print_stdout=True)usingDualProgramInputand the stdout of the subprogram, e.g.,terachemwhen usinggeometricas an optimizer, does not print its stdout to the terminal.