Closed dotsdl closed 11 months 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')
No longer applicable to v0.50, although we might add HDF5 back into it at some point
Description
Fixes broken
Dataset.to_file
HDF5 functionality. Closes #714.Changelog description
Fixed broken
Dataset.to_file
HDF5 functionality.Status