Skip to content

[BUG] - view.view doesn't display opt information on failed TeraChem optimizations #86

Description

@hotmeme

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

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't working

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions