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BKL Algorithm and Utils Update

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@MikeHeiber MikeHeiber released this 01 Nov 19:35
· 15 commits to master since this release
v2.0-beta.5
2131f2d
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Major updates in this release:

  • Updated header guards to have the KMC_Lattice project name
  • Added KMC_Lattice namespace for all code and removed the Utils namespace
  • Added Version class from Ising_OPV to store version information and allow version comparisons
  • Updated README to add information about the Version class
  • Implemented the BKL algorithm to determine which event pathway will occur

Event class:

  • Added new member variable called rate_constant to be used in the BKL
    algorithm to determine which event pathway will occur
  • Derived event classes will now need to define the calculateRateConstant
    function

Simulation class:

  • Added function determinePathway which implements the BKL algorithm
  • Added function getErrorStatus to return error status of the simulation

Utils file:

  • Updated many of the Utils functions from Ising_OPV
  • Removed importBooleanParam function and replaced it with the str2bool function
  • Added the calculateDensityHist function to calculate the density histogram / discrete probability distribution from a probability histogram

For a more detailed description of the new changes, see the primary commit changelog

This release was developed under the financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD).

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