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0.10.0

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@matterhorn103 matterhorn103 released this 21 Jan 16:21
· 1 commit to main since this release
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Changelog

New runtypes

  • None

Other new features and improvements

  • The calculate.opt_freq() function has been renamed to smartopt() to better indicate its function – this reflects the fact that it doesn't just run the ohess xtb runtype but also has some easyxtb-specific behaviour #8

Bug fixes and refinements

  • The XTBPATH env var is only set if an xtb binary was found, so that import doesn't fail in that situation #7
  • Paths to calculation directory and to binaries are resolved to make sure they are absolute #9