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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`set` causes issues in `qcfractal.interface.collections.Dataset` objects #722

Closed cwognum closed 11 months ago

cwognum commented 1 year ago

Describe the bug In the most recent release (v0.15.8.1), trying to use get_values() on a Dataset collection (qcfractal.interface.collections.Dataset) fails due to an index or columns being a set. These are some examples I found:

In other places, it currently throws a FutureWarning due to indexing (i.e. df.loc[...]) with a set:

To Reproduce Follow the tutorial in the docs: here.

Expected behavior No error to be thrown, but rather that a DataFrame is returned successfully.

Additional context Related issue: https://github.com/MolSSI/QCFractal/issues/591

bennybp commented 11 months ago

This is no longer applicable in v0.50, which doesn't use pandas or 'history' internally anymore. Although the interface has changed quite a bit.

See the new (always in-progress) docs: https://molssi.github.io/QCFractal