def export(self, file_name: str) -> None:
"""
Export the whole factory to file including settings and workflow.
Args:
file_name:
The name of the file the factory should be exported to.
"""
serialize(serializable=self.dict(), file_name=file_name)
def export_schema(self, file_name: str) -> None:
"""
Export the fitting schema to file.
"""
if "json" in file_name:
serialize(self, file_name=file_name)
else:
raise RuntimeError(
"The given file type is not supported please used json.")
def export_workflow(self, file_name: str) -> None:
"""
Export the workflow to yaml or json file.
Parameters
----------
file_name: str
The name of the file the workflow should be exported to, the type is determined from the name.
"""
serialize(serializable=self.dict(), file_name=file_name)
def export_settings(self, file_name: str) -> None:
"""
Export the current model to file this will include the workflow as well along with each components settings.
Parameters:
file_name: The name of the file the settings and workflow should be exported to.
Raises:
UnsupportedFiletypeError: When the file type requested is not supported.
"""
serialize(serializable=self, file_name=file_name)
def test_serializer_round_trips(serializer):
"""
Test serializing data to and from file with no compression.
"""
# get data in a dict format
data = deserialize(get_data("settings_with_workflow.json"))
file_name = "settings_with_workflow" + serializer
# now export to file and back
with temp_directory():
serialize(serializable=data, file_name=file_name, compression=None)
deserialized_data = deserialize(file_name=file_name)
assert data == deserialized_data
def export_workflow(self, file_name: str) -> None:
"""
Export the workflow components and their settings to file so that they can be loaded later.
Args:
file_name: The name of the file the workflow should be exported to.
Raises:
UnsupportedFiletypeError: If the file type is not supported.
"""
# grab only the workflow
workflow = self.dict(include={"workflow"})
serialize(serializable=workflow, file_name=file_name)
def test_compression_serialization_round_trip_file_name(
serialization, compression):
"""
Test all of the different serialization and compression combinations.
Here the compression is in the file name.
"""
# get data in a dict format
data = deserialize(get_data("settings_with_workflow.json"))
file_name = "".join(
["settings_with_workflow", ".", serialization, ".", compression])
# now export the file and read back
with temp_directory():
serialize(serializable=data, file_name=file_name, compression=None)
deserialized_data = deserialize(file_name=file_name)
assert data == deserialized_data
def make_scan_metadata(self, task: TorsionTask) -> None:
"""
Create the metadata.json needed for the constrained optimizations.
"""
# move to the directory which has already been made
json_data = {
"dihedrals":
task.dihedrals,
"grid_spacing":
self.grid_spacings,
"dihedral_ranges":
None,
"energy_decrease_thresh":
None,
"energy_upper_limit":
self.energy_upper_limit,
"attributes":
task.attributes.dict(),
"torsion_grid_ids":
[data.extras["dihedral_angle"] for data in task.reference_data()],
}
# now write to file
serialize(json_data, os.path.join(task.name, "metadata.json"))