Devel (#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

censo_assets/censo_orca_editable.dat

@@ -0,0 +1,8 @@
+! smallprint printgap noloewdin
+! NOSOSCF
+%MaxCore 8000
+%output
+       print[P_BondOrder_M] 1
+       print[P_Mayer] 1
+       print[P_basis] 2
+end