devel (#12)
• work in progress: automatic supporting information (SI) generation (with bib entries)
• new printout showing the number of conformers within an energy window
• symmetry number correction (for part1) because of (DFT) unoptimized geometries
• the configuration file location information is saved and automatically reloaded on restart
• printing command line argument call at program startup
• experimental “read only” feature to fill the enso.json information by only reading the output of previous calculations (the program input arguments have to be exactly the same!)
• fixed NMR shielding constant calculations and MORead
• NMR new printout of min and max calculated shielding constants per investigated nuclei
• OR new printout of min and max OR value and corresponding conformers
• fixed balance option and wrong xtb call
• improved restarting of optical rotation calculations
• tutorial option has details on solvents and naming within CENSO, and information on functionals for OR is updated
• improved optimization routine
