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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Fix `Dataset.to_file` HDF5 functionality #715

Closed dotsdl closed 11 months ago

dotsdl commented 2 years ago

Description

Fixes broken Dataset.to_file HDF5 functionality. Closes #714.

Changelog description

Fixed broken Dataset.to_file HDF5 functionality.

Status

[ ] Code base linted
[ ] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #715 (275ba8d) into master (ceff64f) will decrease coverage by 12.09%. The diff coverage is 100.00%.

dotsdl commented 2 years ago

Note, need to set the dataset units for use with anything but driver='energy' datasets. For example, with a driver='gradient' dataset:

from qcfractal.interface import FractalClient

fc = FractalClient()

ds = fc.get_collection('Dataset', 'SPICE PubChem Set 1 Single Points Dataset v1.2')
ds.units = "hartree / bohr"

ds.to_file('test.hdf5', 'hdf5')

bennybp commented 11 months ago

No longer applicable to v0.50, although we might add HDF5 back into it at some point