Verbosity setting when running in python

[shihchengli]

Thanks for developing such a powerful software, which really benefit the computational chemistry community. I was wondering if it is possible to set logger depending on desired verbosity. To be more specific, is there a way to suppress the output lines when running calculator.calculate().

[steinmig]

Thank you for giving it a try!

Yes, this can also be done in Python:

import scine_utilities as su

# construct structure and calculator
elements = [su.ElementType.H, su.ElementType.H]
positions = [[0.0, 0.0, 0.0], [1.0, 0.0, 0.0]]
atoms = su.AtomCollection(elements, positions)
calc = su.core.get_calculator("pm6")
calc.structure = atoms
# calculation with output
calc.calculate()
# construct alternative logger
# info see help(su.core.Log)
log = su.core.Log()
log.output.remove("cout")
calc.log = log 
# calculation without output
calc.calculate()

[shihchengli]

@steinmig It works, thanks a lot!