CENSO in version 1.2.0

• new command-line flags: ⚠️ a new censorc should be created because of the renaming of arguments
  -part2_P_threshold (formerly part2_threshold): Sets the Boltzmann threshold in percent (between 1 and 100) up to which all remaining conformers are considered further in the following parts (i.e., high-level free energy (part3), NMR (part4) or OR (part5)).
  -part2_threshold (formerly opt_limit): The intermediate threshold in kcal/mol applied during the geometry optimization in part2 below which conformers are optimized.
  -prog2opt choose the QM-Code used for the geometry optimization of structures in part2 independently of the QM-Code used for single-point and or solvation contribution calculation in part2. For example, optimize with r2scan-3c/SMD in ORCA but calculate single-point and solvation contribution with TURBOMOLE and COSMO-RS. This requires the functional func to be available in both QM programs!
  -consider_unconverged When the geometry optimization (part2) is restarted and unconverged conformers should be included in the restart, this option considers the previously sorted out conformers again. (Useful if the threshold part2_threshold is increased).
• A new file censo_ORCA_editable.dat is introduced to the directory ~/.censo_assets/ and will be created upon the next start of censo. It contains ORCA keywords which will be added to every ORCA-input generated by CENSO, therefore it can only contain global information independent of specific calculation types. There exists no check for misspelling so typos will lead to crashes. The intention is to enable the user to specify additional input like for example "NOTRAH". This feature is considered to be an expert user option. The file looks like this:

! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
      print[P_BondOrder_M] 1
      print[P_Mayer] 1
      print[P_basis] 2
end

• Censo is now checking if the home directory of the user is read-only, in which case censo will not create user-editable files. These can however be copied manually to the directory ~/.censo_assets/ and are available in the (github) folder censo_assets. Concerns: censo_nmr_ref.json, censo_solvents.json and censo_ORCA_editable.dat.
• added information for the functional revtpss-novdw, available functionals can be listed by using censo -tutorial.
• added information for the solvents chbr3 and dibromoethane
• removed the redundant charge and uhf information in the file enso.json, as the charge and number of unpaired electrons can only be set globally.
• For large ensembles during the geometry optimization (part2) CENSO now saves information on converged results in between optimization cycles to the file enso.json. This ensures that data will not be lost if CENSO should be terminated for any reason.
• Added error handling concerning python OSError during execution in order to keep the python instance alive, if there is some IOError i.e., the hard drive has no space left or related errors
• improved the creation of new .censorc global configuration files. This does now ask for the main QM program and sets defaults accordingly.

An existing .censorc has been found in /home/USER/.censorc
Do you want to copy existing program path information to the new remote configuration file?
Please type 'yes' or 'no':
yes

Please chose your QM code applied in parts 0-2 either TURBOMOLE (TM) or ORCA (ORCA) or decide later (later):
tm

A new ensorc was written into the current directory file: censorc_new!
You have to adjust the settings to your needs and it is mandatory to correctly set the program paths!
Additionally move the file to the correct filename: '.censorc'
and place it either in your /home/$USER/ or current directory.

All done!

• better error output for TURBOMOLE input generation, i.e., cefine.out is written if cefine should crash.
• improved tracking which QM codes are required to perform the requested calculation