IRC calculation fails under rare circumstances

zadorlab / sella

A Python software package for saddle point optimization and minimization of atomic systems.

https://www.ecc-project.org/

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IRC calculation fails under rare circumstances #18

Open LouieSlocombe opened 1 year ago

LouieSlocombe commented 1 year ago

Hi there, thanks for this great package! Under some rare circumstances, the IRC calculation fails. It might be possible there is an unsafe divide? /users/jd01548/.local/lib/python3.10/site-packages/sella/peswrapper.py:325: RuntimeWarning: invalid value encountered in divide ratio = df_actual / df_pred I am working on a minimal working example.

ehermes commented 1 year ago

Is this causing an actual crash, or is it just printing that error message? I definitely should clean up some of those divisions by zero, but I don't think this should cause the code to fail entirely. A minimal working example would be greatly appreciated.

LouieSlocombe commented 1 year ago

Thanks for the quick response and sorry for my delay! The program crashes. Both df_actual and df_pred are zero. We are using NWchem. Example