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HopkinsLaboratory / MobCal-MPI

Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
GNU General Public License v3.0
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Orca 6 and scripts #9

Open steto123 opened 1 month ago

steto123 commented 1 month ago

Fluoxetine_1.zip

I think there is a little change in output format. Using the original script "ORCA_Thermochem_extractor.py" all Total Thermal Energy values are 12345

I have take a look at the script and the out- file (example is attached for fluoxetine) und make a correction in line 67. My changeds line is:

E_thermal = extract_property(data, 'Total thermal energy              ...(.*?)Eh')     # my correction

Since I am not very familiar with Python, could someone please check if this is correct?

ChristianIeritano commented 1 month ago

Hi Steto123, Thanks for bringing this to our attention. One of the things that is on my ever growing to-do list is to re-write that section of the manual to use PodPals, a GUI that simplifies the analysis of ORCA output files. In fact, there's even a tool in there to Boltzmann-weight CCSs.

Bear in mind that I have not checked its compatibility with ORCA6 files as it was released about a week ago, but it will be done. You can find the code here: https://github.com/HopkinsLaboratory/PodPals

steto123 commented 1 month ago

Thank you very much for the quick reply and the reference to PodPals. I think that will help me a lot. As far as Orca 6 is concerned, I had found that the total thermal energy column was filled with 12345 with the script and after the changes the hopefully correct energies were read out again. But as I said, I'm not quite sure, especially after I took a closer look at the out files of orca5.

ChristianIeritano commented 1 month ago

Hi Steto,

I've just checked and the current version of PodPals works with ORCA6 files. Example: Cipro_Oprot_carbonyl_output.txt

I'm going to leave this issue open until I update Appendix A of the manual.

Happy MobCal-ing!