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CHANGELOG.rst

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Changelog

Release 6.0.0

  • Add test for QM/MM transition state optimization
  • Improve automatic mode selection by introducing a mode score considering a weighted sum of the contributions of the relevant atoms and the wavenumber of the mode.
  • Add the option to export the selected mode of a transition state optimization.
  • Enable thermochemistry calculations for single atoms
  • The one-electron integrals may be written to file through a dedicated integral evaluation task
  • Separated energy and gradient contributions in QM/MM can be requested with the keyword "require_partial_energies", and "require_partial_gradients" in the single-point task.

Release 5.1.0

  • Enable QM/MM methods for all tasks
  • Improve support for compilation on Windows (MSVC)
  • Add Python binding for reading YAML input files
  • Update address in license

Release 5.0.0

  • Avoid spin propensity calculations for calculators without spin multiplicity setting
  • Write the trajectory with the trajectory with the structures and energies optimized during the B-spline optimization to file (BSpline Task)

Release 4.1.0

  • Allow for custom observers in optimization tasks
  • Various improvements

Release 4.0.0

  • Add 2nd Newton trajectory scan algorithm (NT2)
  • Update automatic TS mode picking to respect frequencies to some degree
  • Deprecate BondOrderTask and allow bond order calculation in SinglePointTask
  • Add option for spin propensity check
  • Add option to optimize periodic boundaries in geometry optimization

Release 3.0.0

  • Add Newton trajectory scans, searching for transition state guesses
  • Add option to automatically select mode for transition state search based on important atoms
  • Improved sanity checks before calculations
  • Removed 'allow_unconverged' option and replaced with 'stop_on_error' option, which is now available in all tasks
  • Allow Conan distribution
  • Allow PyPI distribution

Release 2.0.0

  • Interface to Gaussian
  • Add B-Spline interpolation task; this allows for a linear interpolation between two structures, and for the optimization of a reaction path as well as for the extraction of a guess transition state
  • Add dimer algorithm for transition state optimization
  • Print various thermochemical quantities after a Hessian matrix has been calculated
  • Add BFGS optimization algorithm
  • Add G-DIIS convergence acceleration
  • Improve the Bofill algorithm for transition state optimization
  • Various bugfixes and improvements

Release 1.0.0

Initial release with the following features:

  • Support the following tasks:
    • Single point calculations
    • Hessian calculations
    • Structure optimizaitons
    • Transition state searches
    • Intrinsic reaction coordinate (IRC) calculations
    • Artifial force induced reaction (AFIR) calculations
  • Support for task chaining
  • Interfaces to SCINE Sparrow and ORCA
  • Python bindings