Closed jvalegre closed 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
all done
(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