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ezpzbz / aiida-orca

AiiDA Plugin for ORCA
MIT License
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Check whether calculation finished successfully #42

Closed danielhollas closed 1 year ago

danielhollas commented 2 years ago

CClib provides a field for checking whether calculation finished normally so we should use it.

Note that I am purposely returning the error code at the end, after the output dictionary is assigned to an output node, because it might still contain useful information even from incomplete job.

danielhollas commented 2 years ago

The CI failure for Python 3.10 seems to be unrelated to this PR.

danielhollas commented 1 year ago

The CI failure for Python 3.10 is due to a mypy bug for Python 3.10.7, which is fixed by newer mypy version. https://github.com/python/mypy/issues/13627

I will fix it as part of #46,

danielhollas commented 1 year ago

I've added two new parser tests that cover the new code path so this is ready to go @pzarabadip

@sphuber in case you have a few minutes, would you mind taking a look as well if the new parser tests make sense to you? Thanks! (btw: already in this PR the existing parser test uncovered a bug I introduced. :smile: )