This PR does a couple of things:
1) Adds a keep_going keyword argument to IRC. When keep_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.
2) Fixes a bug where creating an IRC instance monkey patches the get_W method of the base PES class, resulting in all subsequent optimizations using that same get_W method.
3) Minor code cleanup and type hinting.
Andrew-S-Rosen
commented
1 year ago
This PR does a couple of things: 1) Adds a
keep_goingkeyword 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. 2) Fixes a bug where creating anIRCinstance monkey patches theget_Wmethod of the basePESclass, resulting in all subsequent optimizations using that sameget_Wmethod. 3) Minor code cleanup and type hinting.