include a basic parser for Orca thermochemistry data #71
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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
orlinear_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.