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KeyError in writer.generate_repr()
See original GitHub issueHi, I am trying to parse an Orca output file and get the optimized coordinates in the form of an xyz file (or even better, the SMILES). I have the following code:
data = cclib.io.ccread(file_path)
writer = cclib.io.xyzwriter.XYZ(data)
new_repr = writer.generate_repr()
The line for writer.generate_repr() throws the following error: KeyError: 'comments'
Any help would be appreciated
Issue Analytics
- State:
- Created a year ago
- Comments:8 (4 by maintainers)
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Hi thank you so much for your help. You were correct, for some reason in the command line it was saying version 1.7.2 but in my jupyter notebook it was 1.6.1. I fixed the path issue and with version 1.7.2 I no longer have the error.
yay! ok thanks for reporting back. Going to close this