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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
The text was updated successfully, but these errors were encountered:
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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
The text was updated successfully, but these errors were encountered: