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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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Adding NWChem compatibility #36

Closed sibo closed 4 years ago

sibo commented 4 years ago

In my research, I've had to use NWChem because Gaussian and Orca licenses are not available. I adapted GoodVibes to read in NWChem output, and discussed via email with Prof. Paton that these changes may be useful to incorporate back into the main code base.

For NWChem DFT, this will read in the frequencies and the last single-point electronic energy. The pre-existing code then outputs corrected thermodynamics. I believe I've isolated all of the NWChem-specific code behind if statements and left the original code unchanged.

luchini18 commented 4 years ago

Hi Sibo, the adjustments look good, however before the pull request is accepted could you make two quick changes on lines 243 and 364 of your version so that they add the condition for output files that are not just classified as single-point calculations (sp_program)? This would allow for files that are not single-point calculations to also be parsed properly. This would just look like 243: if self.sp_program == 'Gaussian' or self.program == 'Gaussian' 364: if self.sp_program == 'NWChem' or self.program == 'NWChem' Thanks!

sibo commented 4 years ago

Thanks for reviewing the code! I made the edits you listed.

luchini18 commented 4 years ago

Thanks for updating with these!