Closed chrisiacovella closed 11 months ago
Describe the bug
When saving a dataset downloaded from qcportal to hdf5 format, the following error is generated:
257 n_records = len(ds.data.records) 258 default_shape = (n_records,) --> 260 if h5py.__version__ >= distutils.version.StrictVersion("2.10.0"): 261 vlen_double_t = h5py.vlen_dtype(np.dtype("float64")) 262 utf8_t = h5py.string_dtype(encoding="utf-8") AttributeError: module 'distutils' has no attribute 'version'
The specific line causing the problem.
https://github.com/MolSSI/QCPortal/blob/ff6f8bdf733b648e927223c89126a3ba37f88b69/qcportal/collections/dataset_view.py#L260
I currently have installed:
qcelemental 0.25.1 qcportal 0.15.8 setuptools 68.8.0 python 3.11.4
Downgrading setup tools to 59.5.0 resolves the issue (changes to distutils occurred in 59.6.0, but also requires I downgrade to python 3.10
It is recommended to switch to using packaging, i.e.:
from packaging.version import parse as parse_version parse_version("2.10.0")
To Reproduce
import qcportal as ptl qcp_client = ptl.FractalClient() qm9 = qcp_client.get_collection('Dataset', 'QM9') qm9.download() qm9.to_file(path='test.hdf5', encoding='hdf5')
Expected behavior
Additional context
HDF5 has been removed from v0.50, although I may re-add it in the future. Either way, this issue is moot now.
Describe the bug
When saving a dataset downloaded from qcportal to hdf5 format, the following error is generated:
The specific line causing the problem.
https://github.com/MolSSI/QCPortal/blob/ff6f8bdf733b648e927223c89126a3ba37f88b69/qcportal/collections/dataset_view.py#L260
I currently have installed:
qcelemental 0.25.1
qcportal 0.15.8
setuptools 68.8.0 python 3.11.4
Downgrading setup tools to 59.5.0 resolves the issue (changes to distutils occurred in 59.6.0, but also requires I downgrade to python 3.10
It is recommended to switch to using packaging, i.e.:
To Reproduce
Expected behavior
Additional context