Version 1.0.0 is the first publication-ready release of xtbdft. Major recent modifications include:

• cleaned up old files and directories
• added detailed installation instructions in README.md
• added a convenience installation script complete_install.sh
• added Examples directory
• added support for SLURM

New features

• TS searching via a crude single-ended reaction coordinate scan, constrained CREST conformer searching, constrained DFT optimization, and saddle point optimization has been implemented
• CREST conformer searching on TS geometry may need tinkering with how to define xcontrol constraints for transition states with multiple forming/breaking bonds
• default basis set during conformer ensemble optimization changed from def2-sv(p) to def2-svp
• NWChem integration grid size changed from default (medium) to fine

Version 0.2

• this is the version used in Sci. Rep. 2021
• automated conformer searching
• ability to define functionals, basis sets, and energy cutoffs for conformer search workflow
• currently the MSUB job script is hardcoded--this may have to be adapted for different computing environments
• need to add other modes such as transition state scanning/optimization (SCOPT), or constrained conformer searches (e.g. to look at conformers for transition states where a C-H bond is being broken)
• updated conformer cutoff screening for CREST 2.10.2 (which spits out conformers in crest.energies text file)
  xtbdft_v0.2.zip