Avo_xtb plugin 0.8.1 release

Plugins
1

Today I put together a v0.8 of the avo_xtb plugin, which should be available via Avogadro’s plugin manager some time in the coming days, or you can get it from GitHub and install it manually.

Since my last post announcing v0.5 there have been quite a few changes, and below is a summary of those relevant to the plugin. In particular the highlights are two new CREST runtypes, including the solvation shell growing requested by @ghutchis, and the use of parallel processing to significantly speed up calculations (especially noticeable for conformer searches).

As always, let me know either here or by opening a GitHub issue if you find any problems.

The next things to be implemented will be molecular dynamics and reaction path finding (both with xtb).

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

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

Bug fixes and refinements

  • Path behaviour has been improved, which fixes the plugin on Windows
  • The command to open the calculation directory now works properly on Windows

Development and documentation

  • Some first tests have been added
  • 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
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