0.8.0

Changelog

New runtypes

CREST

• solvate – use the CREST QCG method to grow an explicit solvent shell up to a specified number of solvent molecules
• tautomerize – search for other tautomers of the molecule with the same overall charge

Other new features and improvements

• Partial charges are parsed if printed by xtb and are passed back to Avogadro after running the Energy, Optimization, and Opt + Freq commands
• Geometry objects can be used as arguments for options of a Calculation's command [easyxtb]
• Separate Get commands are provided to download xtb and CREST [plugin]
• The Run xtb command has been removed in favour of allowing extra command line options to be set in the config dialog [plugin]
• All general settings for xtb and CREST are now set in the same configuration dialog in Avogadro [plugin]
• Configuration options for method, solvation etc. now permeate across all xtb and CREST runtypes, including when easyxtb is used in a stand-alone fashion
• Specifying the paths to the program binaries in the plugin's config menu is now done using a file picker [plugin]
• Calculations are now run in a /calcs subdirectory of the easyxtb directory by default

Bug fixes and refinements

• Correct CLI flag now used to specify the number of threads for xtb

Development and documentation

• Plugin scripts are now kept tidily in their own subdirectory
• Tests of calculation results are now checked by differences between results rather than comparison of rounded values