QDESC NMR and JSON files

[hklem]

1. QDESC writes to original JSON files and adds NMR Chemical shift values
2. Add --nmr_ref option to allow for non TMS references
3. Would be helpful if QDESC had the option to Boltzmann average all relevant values. Maybe a general QDESC --boltz --files ".json" or ".log" option.
4. Add other NMR properties to the boltz weighted json file that is produced with QDESC NMR simulation (right now it only prints out the NMR Chemical Shift averaged values

[hklem]

Just adding onto this thought- I'm currently working on a project where we would like to automate the calculation of Boltzmann weighted NBO charges, and condensed Fukui indices. Do you see these as possible descriptors the QDESC and Boltzmann averaging will be functionalized for?