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()).

get_network()¶

Return the full ACErxnNetwork object

get_intermediates()¶

Return the intermediates generated as PLAMS Molecule objects

has_network()¶

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

get_network_of_shortest_paths()¶

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