Is your feature request related to a problem? Please describe.
Sort of, when I run geometry optimizations I loose all my work if the computation doesn't converge.
Describe the solution you'd like
A record back from QCEngine that contains the energies/geometries from the relaxation - even if it failed.
Describe alternatives you've considered
I'm not sure what remedies I have within QCEngine. I could do "scratch_messy=True" so the restart information stay there and harvest them out of QCengine.
Additional context
I am writing this with NWChemDriver in mind, but this might also be a problem for the other geometry optimization procedrues.
Is your feature request related to a problem? Please describe. Sort of, when I run geometry optimizations I loose all my work if the computation doesn't converge.
Describe the solution you'd like A record back from QCEngine that contains the energies/geometries from the relaxation - even if it failed.
Describe alternatives you've considered I'm not sure what remedies I have within QCEngine. I could do "scratch_messy=True" so the restart information stay there and harvest them out of QCengine.
Additional context I am writing this with NWChemDriver in mind, but this might also be a problem for the other geometry optimization procedrues.