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Geometry Sequence on failed job or killed job #21

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dbmagers opened this issue Jun 2, 2016 · 0 comments
Open

Geometry Sequence on failed job or killed job #21

dbmagers opened this issue Jun 2, 2016 · 0 comments

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@dbmagers
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dbmagers commented Jun 2, 2016

If a geometry optimization job dies due to a PSI4 error (ex. energy doesn't converge for a step) or due to exceeding the allotted CPU time set for that user the parse_psi_geometry_sequence function never gets called (output.xyz_all never gets written) and thus the Geometry Sequence Energies never get printed on the View Job page. I believe it would be helpful for the optimization steps that do complete to be seen on the view job page.

Note the energies of the steps are printed if the optimization fails because the geom_maxiter is reached (default 50).

I don't have a good example currently. If I find one I'll update this issue.

This would be nice but not a necessity so I've marked it as an enhancement instead of a bug.

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