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 PLAMSMoleculeobjects (get_intermediates()).- get_network()¶
Return the full
ACErxnNetworkobject
- get_intermediates()¶
Return the intermediates generated as PLAMS
Moleculeobjects
- 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