qcarchive tag, protocol passing #3013
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loriab
added
schema
| @@ -17,31 +17,33 @@ molecule h2o { | |||
| set basis cc-pVDZ | |||
| ans = -76.0266327341067125 | |||
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| energy('scf') | |||
| largs = {"protocols": {"stdout": False}, "tag": "test1"} | |||
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Are the protocols and tag kwarg documented anywhere? I'm not sure what they do.
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Docs aren't great. protocols is here https://molssi.github.io/QCElemental/api/qcelemental.models.AtomicInput.html#qcelemental.models.AtomicInput.protocols , but it looks like I need to add that class to the autodoc list for expanded documentation. Basically, protocols doesn't change what gets computed, but it's a way for the user to change the layout/contents of what gets returned -- don't want miles of text, turn off stdout or do want every stage of the optimization, switch from first_and_last to all.
tag is in the qcf domain, so I'm not so familiar with finding its docstring. Generally have to isolate the next branch and look it up https://github.com/MolSSI/QCFractal/blob/next/qcportal/qcportal/client.py#L903 . What it means is that you want to pass a string "tag" to the distributed job. Then in the qcf config, if you've labeled a series of compute nodes (with say, local scratch or high memory) with that same tag, qcf knows to send these jobs there. Useful when you've got heterogeneous projects or types of calcs running on a cluster and you want to direct them as you could with slurm.
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GT will trial this before it's ready for merging, but it's good to get eyes on it and to not lose track of the changes.
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