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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Add automatic batching in ds.add_entries() and ds.submit() #775

Closed bennybp closed 9 months ago

bennybp commented 9 months ago

Description

Trying to add a large number of entries can cause a timeout on the server. This adds automatic batching (with progress bars) so that this doesn't happen.

Also adds similar functionality to submit().

In the future, submit() (and maybe add_entries()) should move to an asynchronous operation, where an internal job is created, which can be viewed/polled with some future-like object.

See https://github.com/openmm/spice-dataset/issues/82 for some motivation, although that's not the only one.

Changelog description

Add automatic batching in ds.add_entries() and ds.submit()

Status