When trying to instantiate a qprop.core.Qprop20 object with a given calculation directory path, an AssertionError is raised, complaining that there is no wavefunction file. Let's fix it so that the Qprop20 object can be instantiated without any data but just a set of parameter files.
When trying to instantiate a
qprop.core.Qprop20object with a given calculation directory path, anAssertionErroris raised, complaining that there is no wavefunction file. Let's fix it so that theQprop20object can be instantiated without any data but just a set of parameter files.