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0.5.0
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@matterhorn103 matterhorn103 released this 22 Oct 17:36
· 23 commits to main since this release
0.5.0
e8431d0

This release sees a complete overhaul of the plugin's code. Rather than just being a collection of individual scripts, the plugin now has a robust and flexible common backend. As well as improving reliablity, this should make adding new runtypes much quicker and easier going forward.

Two key changes should also help getting the plugin set up: it no longer uses Open Babel for anything, which was one of the main causes of issues, and the plugin now writes a log file, which should help with support.

The main infrastructure for setting up and running calculations, and parsing their results, is now contained within an internal Python package, dubbed easyxtb. For anyone interested, easyxtb is as of now also available on PyPI, and can be used independently of the avo_xtb plugin as a simple API for the xtb and CREST packages.

As before, the plugin provides commands to run the following common calculation types and view the results directly and immediately in Avogadro 2:

  • Single point energy
  • Geometry optimization
  • Vibrational frequencies
  • Opt + Freq
  • Molecular orbitals
  • Conformer search (requires CREST)

As of this release, the plugin now has capabilities for:

New runtypes

  • Protonation and deprotonation screening, to add or remove a proton at the most likely position (requires CREST)

Other new features and improvements

  • Logging of the plugin's processes for easier diagnosis of issues
  • An "About avo_xtb" to easily view the versions of the plugin, backend, xtb, and CREST, and locations to the xtb and CREST binaries

Bug fixes and refinements

  • Removal of Open Babel dependency
  • xtb 6.7, CREST 3.0
  • Python minimum and target version is now 3.10
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