CREST Release versions 2.12 and older

2.12

Finalized QCG implementation consistent with publication JCTC, 2022, 18, 3174- 3189 by @cplett in #94 #104 #103 #116
Fixes for compiling with GCC by @awvwgk in #92
Attempt at cleaning up the ‘axis’ routine mess across the code. by @pprcht in #95
Update of topology check option --notpo by @pprcht in #102
Modified CREGEN to handle relative energies in ensemble file by @pprcht in #113
Changes to printouts and some code-cleanup by @pprcht in #118
Several bugfixes by @cplett, @MtoLStoN, @pprcht in #101 #115 #117

Full Changelog: https://github.com/grimme-lab/crest/compare/v2.11.2…v2.12

More robust search for MKL in CMake build files by @awvwgk in #71
Allows compilation of CREST with OpenBLAS by @awvwgk in #78
Workaround for no convergence in svdcmp error in RMSD module by @pprcht in #89
QCG implementation by @cplett in #90

Various small fixes and printout changes (#33, #37, #46, #51, #58, #67)
Added asciidoc man page (#60)
Improved memory handling for topology detection (#63)
Added routine for reading a file with atomic charges for GFN-FF calculations (--charges) (#63)
Added a simple PDB input format reader (#44)
New routine for additional XH orientation sampling (--hflip/--noflip). Will be conducted by default after MTD sampling (#63, #70)

Moved crest source code to the repository
Rewritten ensemble sorting routine CREGEN
Connectivity/topology checks in CREGEN (can be turned off with --notopo)
Optional PCA and k-Means clustering after sorting (--cluster <number>)
Multiple smaller tools and improvements implemented
Updated input reader for Turbomole coord, .xyz and 3D .sdf (V2000,V3000) formats
Turned off zsort default input sorting of coordinates
Enabled --alpb usage (new implicit solvation model in xtb)
Reduced creation of files during optimizations
Dedicated ensemble entropy (--entropy) mode and iMTD-sMTD workflow (--v4), see preprint

Code cleanup (pt. 2)
New flag -gfn2//gfnff, experimental composite mode, structure generation at GFN-FF level, energies at GFN2-xTB level (singlepoint calculations)
New flag -trev, reverse settings for tautomerization algorithm, i.e., first deprotonation then protonation
Bugfix: -scratch did not copy back the crest_ensemble.xyz file :beetle:
New flag -keepscratch to prohibit deletion of a scratch directory
Some minor printout changes and fixes
Bugfix: input error for automatic bond constraint (-cbonds) :beetle: