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QCElemental 0.23.0 update #694
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It looks like storing the results is working as expected but the dataset view tests seem to have broken, it looks like the results might be a list rather than numpy array? @bennybp any ideas on what's going on here, I would expect the get records to correctly convert the |
Yes, if you can wait for the other features. This might be a spurious error (that are getting to be a pain in this branch). I will try re-running |
It wasn't a spurious error. The change in qcelemental affects only the properties, not the entire ResultRecord/AtomicResult object. Does that seem reasonable? Any other modifications? |
@bennybp Thanks for catching this. I am not sure I understand how the properties can be None though the model indicates it should always be a |
I think you had the same confusion I did. At that point of the code, the result is a ResultRecord (not an AtomicResult), which has an optional properties. This makes sense because you create a result record before the computation has been run. (well, it should be optional, but doesn't seem to be, and the default is QCFractal/qcfractal/interface/models/records.py Lines 286 to 287 in 867b1bc
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@@ -1,8 +1,7 @@ | |||
name: qcarchive | |||
channels: | |||
- defaults | |||
- omnia | |||
- psi4/label/dev |
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I think we should leave in psi4/label/dev and test against the current master version. Right @loriab ?
I suppose we can leave the pin below
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I have zero idea why this is failing now, and cannot reproduce locally |
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Ok seems to be something with alembic on the conda defaults channel not pulling in importlib_resources. The reason for that is a conda-related mystery which I can't be bothered to figure out (since it does seem to be specified as a dependency). If you install alembic from the default channel, and then do |
Ok ready to merge if you are ok with the psi4 version change |
@bennybp thanks for fixing this, LGTM! |
Description
This PR should make QCFractal compatible with qcelemental=0.23.0, we now use the json encoding on dicts when adding or updating results which should remove all non-json serializable objects.
Changelog description
Update QCFractal to work with QCElemental=0.23.0
Status