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zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules
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Having trouble using pesviewer? #72

Closed liqiang4567 closed 6 months ago

liqiang4567 commented 6 months ago

When I use the command pesviewer pesviewer.inp to visualize the results, I get the following error. But the result is still normal output.

Traceback (most recent call last): File "/home/xxx/software/anaconda3/envs/kinbot/bin/pesviewer", line 10, in sys.exit(main()) File "/home/xxx/software/anaconda3/envs/kinbot/lib/python3.8/site-packages/pesviewer/pesviewer.py", line 1602, in main create_interactive_graph(meps) File "/home/xxx/software/anaconda3/envs/kinbot/lib/python3.8/site-packages/pesviewer/pesviewer.py", line 1411, in create_interactive_graph norm_energy = (ts.energy - min_ts_energy) / ts_energy_range ZeroDivisionError: float division by zero

juditzador commented 6 months ago

Can you please post the questions related to the PESViewer into our PESViewer repo? Also, please post your input, it is hard to debug a problem like this.

liqiang4567 commented 6 months ago

Hello, input is provided in the attachment pesviewer.txt

juditzador commented 6 months ago

Yes, the reason is that you only have one transition state. This is an edge case, we can solve it, but it sounds like the code is still working. Again, please post pesviewer related questions into the pesviewer repo to keep things straight. Thank you.