AttributeError instead of Type/Value error
s = Structure ((atoms: ((x: 0.) [angstrom], (y: 0.) [angstrom], (z: 0.) [angstrom])))
s to file "struct1.cif"
Error:
Traceback (most recent call last):
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/ioops.py", line 163, in offload_data
data.to_own_file(path)
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/amml.py", line 252, in to_own_file
write(images=self.to_ase(), filename=filename)
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/amml.py", line 256, in to_ase
dfr_ase = self.get_ase_atoms_dataframe()
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/amml.py", line 264, in get_ase_atoms_dataframe
dfr_ase['symbols'] = dfr['atoms'].apply(lambda x: x.symbols.to_numpy())
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/pandas/core/series.py", line 4924, in apply
).apply()
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/pandas/core/apply.py", line 1427, in apply
return self.apply_standard()
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/pandas/core/apply.py", line 1507, in apply_standard
mapped = obj._map_values(
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/pandas/core/base.py", line 921, in _map_values
return algorithms.map_array(arr, mapper, na_action=na_action, convert=convert)
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/pandas/core/algorithms.py", line 1743, in map_array
return lib.map_infer(values, mapper, convert=convert)
File "lib.pyx", line 2972, in pandas._libs.lib.map_infer
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/amml.py", line 264, in <lambda>
dfr_ase['symbols'] = dfr['atoms'].apply(lambda x: x.symbols.to_numpy())
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/pandas/core/generic.py", line 6299, in __getattr__
return object.__getattribute__(self, name)
AttributeError: 'FWDataFrame' object has no attribute 'symbols'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/mnt/data/ubuntu/work/python-3.10.12/lib/python3.10/site-packages/fireworks/core/rocket.py", line 262, in run
m_action = t.run_task(my_spec)
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/firetasks.py", line 89, in run_task
offload_data(fw_spec[self.get('varname')], datastore=datastore,
File "/mnt/data/ubuntu/work/vre-language/src/virtmat/language/utilities/ioops.py", line 167, in offload_data
raise RuntimeTypeError(msg)
virtmat.language.utilities.errors.RuntimeTypeError: unsupported data type <class 'virtmat.language.utilities.serializable.FWAMMLStructure'>
This should be a value error during static checks.