Describe the bug
I have a TeraChem optimization that was run with a simple ProgramInput. After 100 some iterations, the optimization failed due to SCF failure. If you try to view.view this ProgramOutput, you will see no information tracking the optimization. I want to see the number of optimization steps, plotted against the energy of each step. Generate that optimization step number vs. energy plot. It does not generate for this calculation type if the calculation fails for any reason, no matter how many steps it gets through.
To Reproduce
Run view.view on the attached ProgramOutput
Expected behavior
It won't show the optimization plot.
Compag_112.json
Describe the bug
I have a TeraChem optimization that was run with a simple ProgramInput. After 100 some iterations, the optimization failed due to SCF failure. If you try to view.view this ProgramOutput, you will see no information tracking the optimization. I want to see the number of optimization steps, plotted against the energy of each step. Generate that optimization step number vs. energy plot. It does not generate for this calculation type if the calculation fails for any reason, no matter how many steps it gets through.
To Reproduce
Run view.view on the attached ProgramOutput
Expected behavior
It won't show the optimization plot.
Compag_112.json