NEBRecord can return a list of SinglepointRecord instances that correspond to the chain from the last NEB iteration. If optimization of the guessed transition state structure (neb result) is requested, its SinglepointRecord with the Hessian is saved in the NEBSinglepoint with a key value of -1. test_full_neb.py has been updated.
Changelog description
record_models.py, record_socket.py, and test_full_neb.py for the NEB service were updated.
Description
NEBRecord can return a list of
SinglepointRecordinstances that correspond to the chain from the last NEB iteration. If optimization of the guessed transition state structure (neb result) is requested, itsSinglepointRecordwith the Hessian is saved in theNEBSinglepointwith a key value of -1.test_full_neb.pyhas been updated.Changelog description
record_models.py,record_socket.py, andtest_full_neb.pyfor the NEB service were updated.Status