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added option to write metadata to hdf5 file #3257

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added option to write metadata to hdf5 file #3257

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12 changes: 11 additions & 1 deletion openmc/data/neutron.py
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Original file line number Diff line number Diff line change
Expand Up @@ -351,7 +351,13 @@ def get_reaction_components(self, mt):
else:
return [mt] if mt in self else []

def export_to_hdf5(self, path, mode='a', libver='earliest'):
def export_to_hdf5(
self,
path: cv.PathLike,
mode: str = 'a',
libver: str = 'earliest',
metadata: str | None = None
):
"""Export incident neutron data to an HDF5 file.

Parameters
Expand All @@ -364,6 +370,8 @@ def export_to_hdf5(self, path, mode='a', libver='earliest'):
libver : {'earliest', 'latest'}
Compatibility mode for the HDF5 file. 'latest' will produce files
that are less backwards compatible but have performance benefits.
metadata : Optional str
A string of metadata to include in the HDF5 file as an attribute.

"""
# If data come from ENDF, don't allow exporting to HDF5
Expand All @@ -375,6 +383,8 @@ def export_to_hdf5(self, path, mode='a', libver='earliest'):
with h5py.File(str(path), mode, libver=libver) as f:
f.attrs['filetype'] = np.bytes_('data_neutron')
f.attrs['version'] = np.array(HDF5_VERSION)
if metadata is not None:
f.attrs['metadata'] = np.bytes_(metadata)

# Write basic data
g = f.create_group(self.name)
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12 changes: 11 additions & 1 deletion openmc/data/photon.py
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Original file line number Diff line number Diff line change
Expand Up @@ -749,7 +749,13 @@ def from_hdf5(cls, group_or_filename):

return data

def export_to_hdf5(self, path, mode='a', libver='earliest'):
def export_to_hdf5(
self,
path: cv.PathLike,
mode: str = 'a',
libver: str = 'earliest',
metadata: str | None = None
):
"""Export incident photon data to an HDF5 file.

Parameters
Expand All @@ -762,13 +768,17 @@ def export_to_hdf5(self, path, mode='a', libver='earliest'):
libver : {'earliest', 'latest'}
Compatibility mode for the HDF5 file. 'latest' will produce files
that are less backwards compatible but have performance benefits.
metadata : Optional str
A string of metadata to include in the HDF5 file as an attribute.

"""
with h5py.File(str(path), mode, libver=libver) as f:
# Write filetype and version
f.attrs['filetype'] = np.bytes_('data_photon')
if 'version' not in f.attrs:
f.attrs['version'] = np.array(HDF5_VERSION)
if metadata is not None:
f.attrs['metadata'] = np.bytes_(metadata)

group = f.create_group(self.name)
group.attrs['Z'] = Z = self.atomic_number
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