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v2.0a3

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@bpuchala bpuchala released this 12 Dec 22:36
· 3 commits to main since this release

[2.0a3] - 2024-12-12

Added

  • Added "kinetic" MonteCalculator method for kinetic Monte Carlo simulations.
  • Added setters to SamplingFixtureParams for setting sub-object parameters to make it easier to set parameters in a single line.
  • Added selected event data sampling for KMC simulations.
  • Added CASM::clexmonte::AllowedEventList and related classes so that all possible events do not need to be added to the KMC event selector.
  • Added CASM::clexmonte::EventDataSummary and libcasm.clexmonte.MonteEventDataSummary to summarize event data for KMC simulations.
  • Optional "neighborlist" or "relative" impact table types.

Changed

  • The AllowedEventList method is made the default for the "kinetic" MonteCalculator method. The event data type can be selected using the params argument to the MonteCalculator constructor.
  • Changed the enforce_composition method to avoid unnecessarily re-calcuating the composition at each step.