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patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
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include a basic parser for Orca thermochemistry data #71

Open attiliocn opened 9 months ago

attiliocn commented 9 months ago

I have written a parser for Orca 5.0.4 thermochemistry data (thermo.py file) based on the implementation available for the NWChem. I didn't fully understand the symmetry portion of the code, so I let this part half-implemented (Recover the symmetry number and point group from the output, but I didn't assign a value to symno or linear_mol.) . Also, I didn't find a "Rotational temperature" in the Orca output, as it is available in Gaussian 16 calculations. With some help, I can finish this implementation and fully test it. Also, I use a loop per property. This is somewhat different from the current implementation (a single loop and parsing the properties as you go) and I have employed regular expressions too. If necessary, I can refactor this code to comply with the structure used in Gaussian and NWChem parsers.

attiliocn commented 9 months ago

It seems that my code breaks the functionality for Gaussian outputs! Working on that.

-- Ok, this break seems to be happening when an G16 output and ORCA 5.0.4 outputs are in the same directory with the same base name (water.log and water.out for example)