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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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Things to include in GV #14

Closed jvalegre closed 5 years ago

jvalegre commented 5 years ago

(1) In the top part of the output file with the option details, can you make the program write the keywords used to run GoodVibes? (ie python GoodVibes.py -t 300.15 --spc QZ)

(2) Can you make the program not crush when a .log file does not have an associated _QZ file? It would be great that the program showed the error in the output file but it don´t stop working

(3) Include compatibility with COSMO-RS (reminder just in case)

(4) Include Boltzmann average G along with Bolztmann probabilities

bobbypaton commented 5 years ago

(1) done - now prints the options which were requested

(2) done

(3) done: --cosmo option is now functional

(4) - this will take longer, since need to figure out how to assign which structures are conformers and which are not

bobbypaton commented 5 years ago

all done