3.5.3. ACErxnResults

PLAMS type Results class, containing the reaction network and intermediates generated by ACErxnJob.

class ACErxnResults(*args, **kwargs)

Class that represents the results of an ACErxnJob

A container for the ACErxnNetwork object created by ACErxnJob, as well as all paths to the RKF files created by ACErxnJob.

Can be used to check if a network was indeed created (has_network()), or to obtain the intermediates as PLAMS Molecule objects (get_intermediates()).


Return the full ACErxnNetwork object


Return the intermediates generated as PLAMS Molecule objects


Check if this results object is ready (if self.job has successfully been run)


Extract an ACErxnNetwork object for only the shortest paths out of the network