QCxMS2 version 1.2.0

Includes
-CID mode is now available via -cid command
-fix for bug that occurred for closed-shell molecules with the newest xTB version, which requires specifying the multiplicity. This requires the newest CREST version to also work.
-tblite implementation of GFN2-xTB can now be used with the command --gfn2_tblite, but requires the newest xTB version to work properly.
(See grimme-lab/xtb Issue: electronic temperature now also set for tblite correctly via command line flag --etemp #1327)
With the old xtb version, many calculations will not converge as the restart at elevated electronic temperature does not work.
-single-point hessian calculations are now only performed, if they are necessary. (Different level for geometry optimizations than GFN2-xTB used or no fully converged TS found.)
-Single-point Hessian calculations are now only performed if necessary. (Different level than GFN2 used for geometry optimisations or when no fully converged TS is found.)

Version 1.1.0

-Added Option to use the double-ended growing string method (DE-GSM) from the Zimmermann group for the transition state search with the scripts gsm.orca and tm2orca.py from our fork (https://github.com/grimme-lab/molecularGSM/releases/tag/rev1)
-Removed dependence on the wB97X-3c orca input generator script when using wB97X-3c as geometry level in calculations.

Version 1.0.0

Initial release of version 1.0.0. Electron Ionization spectra for single positively or negatively charged ions can be computed with this version.