Devel (grimme-lab#23)

* consider_unconverged option implemented and introduce prog2opt
* option for reconsidering conformers that were removed during
  geometry optimization based on the energy threshold
* using a different QM code only for the geometry optimization
   imposes the condition that the functional func is available in both QM programs
* updated tm_job concerning cefine/define error printout
* rename of  opt_limit --> part2_threshold and part2_threshold --> part2_P_threshold
* added environment in all subprocess calls
* added better printout to parallelization
* avoid error if user/home/ is read-only; add revTPSS for NMR; printout for nmrprop.dat
* better tracking of which external codes are required
* fix output for unchecked basis sets
* removed .chrg .uhf per conformer redundant information
.censorc now tm or orca dependent
saving info on converged optimizations in case of crashes for large ensembles
* removed crash because of None-type when COSMO-RS is requested, but no cefine for TM is available
* Catch OSError which is related to system-related errors, including I/O failures such as “file not found” or “disk full” to keep the python instance alive
* created user-editable ORCA input which will be added to every ORCA input and used as provided by the USER without any checks (version or correct spelling)
* added files to censo_assets
* update in tutorials and small corrections
* better printout
* added bromoform and 1,2-dibromoethane
* improved -h help page

fix missing newline in xtb-driver orcapath (grimme-lab#20)

improved solvent handling (grimme-lab#15)


    - added solvents dichloroethane and octane to solvents list
    - print clearer warning if solvent is not parameterized for the respective solvent model (and a replacement solvent is employed)
    - improved the automated SI generation (e.g. ALPB information)
    - improved the printout of the available density functionals in the tutorial option crenso -tutorial
    - added an option for the calculation of vapor_pressure in combination with crenso 1.0.4 and COSMO-RS

* vapor pressure calculation possible for COSMO-RS file same_solvents.json contains information on other needed solvent parameters
  e.g.
          {
          "same":{
            "cosmors": ["same", "same"],
            "dcosmors": [null, "thf"],
            "xtb": [null, "thf"],
            "cpcm": [null, null],
            "smd": [null, null],
            "DC": 7.8
          }
        }

v1.1.0 CENSO (grimme-lab#14)


• printout number of structures in part4/ part5
• fix for pyinstaller created binaries on some suse systems concerning LD_LIBRARY_PATH
• new functional handling, which also enables use of different dispersion corrections
• updated nmr_ref data (shielding constants) to include the basisS information
• improved automated supporting information creation
• restart at different temperature possible if other temperatures have been calculated before (get Boltzmann factors at different temperatures)
• gbsa_gsolv, alpb_gsolv, smd_gsolv from now on can be used at different temperatures, but they do not have a temperature dependence!
• more precise error ouput

devel (grimme-lab#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

symmetry in G_mRRHO (grimme-lab#10)

• better time printout, which also includes restarts
• symmetry in the G_mRRHO contribution is always detected, but its contribution to S_rot can be switched on and off by CENSO -consider_sym without the need to recalculate
• if new censorc remote configuration files are created and an existing .censorc is found the program paths can be copied to the new censorc
• printout of OR data to file
• printout of NMR data to file
• new option to creat a censo.inp file from all settings set by command line

cleanup includes amat.tmp files (grimme-lab#9)

* cleanup_all removes amat.tmp files which can be quiet large (several Mb)
* update README

README update (grimme-lab#6)

* more functionals for func3 available
* SD on OR and NMR available for a fixed value of 0.4 kcal/mol

improvements

* added progress option to track CENSO progress using printout to stderr
* updated NMR kt2 reference shielding constants
* fixed wb97x-V in TM ($disp3)
* updated README
* added information functional availability in -tutorial
* added load_balancing automatical O and P balance
* corrected NMR SD of sigma
* created censo_nmr_ref.json for user editable shift references

Devel fabian (grimme-lab#4)

* added progress option to track CENSO progress using printout to stderr
* version bump