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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
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Dataset status #707

Closed jthorton closed 11 months ago

jthorton commented 2 years ago

Is your feature request related to a problem? Please describe. Datasets are unlike the other collections and are missing many nice features! I think it would be good to add a status function that works similarly to the other collections.

Describe the solution you'd like Add a simple status function that gives information on the current status of each compute spec applied to the dataset similar to optimisation and torsiondrive datasets.

Describe alternatives you've considered We currently have an automated github action to do this which has to query the database for each spec on the dataset and then tabulates the status of the dataset. However, it would probably be faster to do this in the server and send a final data frame back to the user.

Additional context

bennybp commented 2 years ago

This is absolutely going into the next major version. The new structure makes this much faster and applicable to all types datasets.

bennybp commented 11 months ago

v0.50 does indeed have a unified status() interface that works with all datasets!