Fix Dataset.to_file HDF5 functionality
#715
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Note, need to set the dataset units for use with anything but 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') |
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No longer applicable to v0.50, although we might add HDF5 back into it at some point |
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Description
Fixes broken
Dataset.to_fileHDF5 functionality.Closes #714.
Changelog description
Fixed broken
Dataset.to_fileHDF5 functionality.Status