While using CGCNN, I encountered the following error from pymatgen that I can’t find any documentation for online.
The cif files that I am using were from CCDC. The CGCNN code runs fine when I use the cif files that come with it. In the documentation there is both a Specie as well as a Species class. Is there a special reason why this is happening in my files (and not the sample data that comes with CGCNN). Also how can I avoid this error?
Traceback (most recent call last):
File "C:\Users\fes33\Documents\GIK - R&D\Personal - Papers and Reports\17 - MOF Database and Review\Personal - DB Codes\cgcnn\main.py", line 514, in <module>
main()
File "C:\Users\fes33\Documents\GIK - R&D\Personal - Papers and Reports\17 - MOF Database and Review\Personal - DB Codes\cgcnn\main.py", line 119, in main
sample_data_list = [dataset[i] for i in range(len(dataset))]
File "C:\Users\fes33\Documents\GIK - R&D\Personal - Papers and Reports\17 - MOF Database and Review\Personal - DB Codes\cgcnn\main.py", line 119, in <listcomp>
sample_data_list = [dataset[i] for i in range(len(dataset))]
File "C:\Users\fes33\Documents\GIK - R&D\Personal - Papers and Reports\17 - MOF Database and Review\Personal - DB Codes\cgcnn\cgcnn\data.py", line 327, in __getitem__
atom_fea = np.vstack([self.ari.get_atom_fea(crystal[i].specie.number)
File "C:\Users\fes33\Documents\GIK - R&D\Personal - Papers and Reports\17 - MOF Database and Review\Personal - DB Codes\cgcnn\cgcnn\data.py", line 327, in <listcomp>
atom_fea = np.vstack([self.ari.get_atom_fea(crystal[i].specie.number)
File "C:\Users\fes33\anaconda3\envs\cgcnn\lib\site-packages\pymatgen\core\sites.py", line 79, in __getattr__
raise AttributeError(a)
AttributeError: specie. Did you mean: 'species'?
Appreciate the help.