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v1.4.3
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@github-actions github-actions released this 14 Jun 14:17
· 100 commits to main since this release
v1.4.3
c0e749f

Commits

  • 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas)
  • ef52249: Began command line xtb support (Raphaël Robidas)
  • 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas)
  • 79129c5: Fixed missing column title in the documentation (Raphaël Robidas)
  • 53dfd23: Added precision to the documentation (Raphaël Robidas)
  • 67b9d24: Allowed xtb input files to be written (Raphaël Robidas)
  • c0e749f: Added Hessian calculation by default for TS optimizations with ORCA (Raphaël Robidas)
Assets 2
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