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selimsami / qforce

Apache License 2.0
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ORCA missing necessary files #50

Closed selimsami closed 2 years ago

selimsami commented 2 years ago

Hi, many thanks for your work on this project! However, I cannot create parameters using ORCA 5.0.3 and the example DMF.xyz file. The reason seems to be that Orca does not produce DMF_opt.hess and DMF_charge.pc_chelpg files...

Originally posted by @vbochenkov in https://github.com/selimsami/qforce/issues/12#issuecomment-1098339034

selimsami commented 2 years ago

Hi @vbochenkov, I have never used ORCA in my life so I can't help you with that.

I think @xiki-tempula should know more?

xiki-tempula commented 2 years ago

@vbochenkov Hi, I wrote the ORCA interface. I wonder if I could have the orca input file and the output log file, please? So I could debug the issue.

vbochenkov commented 2 years ago

Hi @xiki-tempula, here's the q-force produced files in zip archive: DMF_qforce.zip and the ORCA's output file: DMF_hessian.zip

Thanks a lot for help!

vbochenkov commented 2 years ago

I think I know what the problem was. To run my jobs I used some script, which copies the input file to the temporary directory, and then copies the output files back. So, it just wasn't set to copy .hess and .pc_chelpg files back. Very sorry for bothering you... Good luck with the project!

selimsami commented 2 years ago

Glad that it worked out! Closing this issue