Comments (3)
hesther
commented on July 16, 2024
1
Seems like I had a very old version of resp in my conda environment, all newer versions are compatible with the change - so I just went ahead and pushed that change. Thanks for reporting!
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PigUnderRoof
commented on July 16, 2024
I guess this issue arises because you assume the return value of resp.resp is a two layer tuple in line 82 of helper.py.
Maybe charge = resp.resp([mol], options)[1] can solve the issue?
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hesther
commented on July 16, 2024
Hi @PigUnderRoof , yes, I discovered the same problem last week, it seems like resp has changed what the resp() function returns. I will push an update soon to enable both versions, but currently you can safely use the change you proposed (charge = resp.resp([mol], options)[1])
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