Fixed a small issue with the erroneous attribute call on a Structure object in AMIN handler

[fyalcin]

Recently ran into this issue. Structure object doesn't have a structure attribute. This is now fixed.

[janosh]

Thanks @fyalcin! Would you be able to add a test for this?

[codecov-commenter]

Codecov Report

Attention: 1 lines in your changes are missing coverage. Please review.

Comparison is base (3ad487a) 65.78% compared to head (96aca09) 65.78%.

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #297   +/-   ##
=======================================
  Coverage   65.78%   65.78%           
=======================================
  Files          51       51           
  Lines        5632     5632           
=======================================
  Hits         3705     3705           
  Misses       1927     1927           

Files	Coverage Δ
custodian/vasp/handlers.py	78.20% <0.00%> (ø)

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[Andrew-S-Rosen]

Probably best to merge this fix and open an issue marking that we need to test that line.

[janosh]

I just noticed we currently have zero test coverage for NonConvergingErrorHandler. Sorry @fyalcin, didn't mean to imply you should write a new error handler test from scratch.

@Andrew-S-Rosen @matthewkuner Would either of you know where best to get reference files that match the NonConvergingErrorHandler.check conditions?

class NonConvergingErrorHandler(ErrorHandler):
    """
    Check if a run is hitting the maximum number of electronic steps at the
    last nionic_steps ionic steps (default=10). If so, change ALGO using a
    multi-step ladder scheme or kill the job.
    """

    def check(self):
        """Check for error."""
        vi = VaspInput.from_directory(".")
        n_elm = vi["INCAR"].get("NELM", 60)  # number of electronic steps
        try:
            oszicar = Oszicar(self.output_filename)
            elec_steps = oszicar.electronic_steps
            if len(elec_steps) > self.nionic_steps:
                return all(len(e) == n_elm for e in elec_steps[-(self.nionic_steps + 1) : -1])
        except Exception:
            pass
        return False

[matthewkuner]

Personally, I would just manually modify the file to have extra electronic/ionic steps, or change the parameter for nionic_steps to be lower

[fyalcin]

I noticed the lack of error coverage for this particular handler but couldn't find the time to write one myself and decided to go without it. In hindsight, I should have mentioned this in the first message, sorry!