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CFID descriptor error #331

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epatyukova opened this issue Jan 21, 2025 · 0 comments
Open

CFID descriptor error #331

epatyukova opened this issue Jan 21, 2025 · 0 comments

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@epatyukova
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Describe the bug

For the code:
from jarvis.ai.descriptors import cfid
descriptor=cfid.CFID(df['atoms'].values[0])
descriptor.get_comp_descp()

Output:
AttributeError Traceback (most recent call last)
Cell In[60], line 1
----> 1 descriptor.get_comp_descp()

File /opt/miniconda3/envs/llm/lib/python3.12/site-packages/jarvis/ai/descriptors/cfid.py:214, in CFID.get_comp_descp(self, jcell, jmean_chem, jmean_chg, jrdf, jrdf_adf, print_names)
212 ddf = []
213 if jmean_chem:
--> 214 el_dict = s.composition._content
215 # print (el_dict,type(el_dict))
216 arr = []

AttributeError: 'MSONAtoms' object has no attribute 'composition'

Expected behavior
I expect the descriptor to be calculated

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