August/September Updates

Major changes:

• Integration with xtb and crest has now been added in cctk/optimize.py. Calling molecule.optimize() will optimize the molecule at the GFN2-xtb level of theory, while calling molecule.csearch() will run a full conformational search and return a ConformationalEnsemble (this can be slow). These external packages must be accessible by bash, or cctk will throw an error.

Minor changes:

• A bug pertaining to reading Gaussian output files for molecules with only one atom has been fixed.
• ConformationalEnsemble.eliminate_redundant() now returns the RMSD values for each conformer.