Add keep_going
keyword argument to IRC
#25
Merged
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This PR does a couple of things:
keep_going
keyword argument toIRC
. Whenkeep_going=True
, if an IRC inner iteration fails, the IRC optimization will print a warning that the trajectory is no longer accurate, but it will continue with the IRC. This helps when people are using IRC as a way of finding connected minima, but they do not care about the entire IRC trajectory.IRC
instance monkey patches theget_W
method of the basePES
class, resulting in all subsequent optimizations using that sameget_W
method.