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eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
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FileNotFoundError #262

Closed kleflick closed 8 months ago

kleflick commented 11 months ago

Hi, I get an error when I try to optimize the transition state like in your example 01_biaryl_xtb_tsopt_recalc.yaml. xtb is working fine as stand-alone but I get FileNOtFoundError: [Errorno 2] No such file or directory: /tmp/calculator_000_000...../hessian.

I think something is wrong in my environment. I use ubuntu under wsl, miniconda3 with Python3.9. Thank you very much Klemens

eljost commented 11 months ago

Dear Klemens,

can you please post your $HOME/.pysisyphusrc?

When the calculation crashes, there should be a directory like crashed_calculator_000. Please have a look at the files there. Do they tell you something? Did the XTB calculation converge and is the hessian file there?