Build System Update

This minor update adds clang compiler support to the makefile and updates the Travis CI build matrix to test clang compilation and improve detection of the compiler installed on the user's system. The Travis CI build matrix is also updated to use the Ubuntu Linux xenial or bionic distributions instead of trusty in order to fix a bug with code coverage reporting. There are no changes to the underlying code in this release.

MPI Calculate Pair Vector Average Update

This minor update provides a new utility function called MPI_calculatePairVectorAvg for calculating the average of distribution data coming from different processors.

For a complete listing of the new changes, see the 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).

JOSS Paper Correction

Corrected a small typo in the JOSS paper. No major changes from v2.0.0.

For a complete listing of the new changes, see the 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).

First Stable Release!

No major changes since v2.0.0-rc.2. Finalized v2.0.0 after feedback and minor revisions during the review stage of the JOSS paper submission.

For a complete listing of the new changes, see the 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).

Second Release Candidate

Major Updates:

• Added paper draft to be submitted to the Journal of Open Source Software
• Added link to newly updated repo, KMC_Lattice_example, for a well-commented simple example

For a complete listing of the new changes, see the 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).

First Release Candidate

KMC_Lattice v2.0 has now left the beta stage and now has a stable feature set and public API.

Major Updates:

• Added detailed changelog
• Added instructions for new contributors
• Added Utils functions using float data vectors for users that want to save memory compared to double vectors

For a complete listing of the new changes, see the 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).

BKL Algorithm and Utils Update

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).

Testing and Continuous Integration Update

Major updates in this release:

• Added the googletest submodule for unit testing
• Added Coveralls integration to monitor test coverage
• Added numerous code tests to reach high coverage of typical use conditions
• Added Travis CI integration for continuous integration tests that run build and unit tests with different GCC compilers and MPI implementations
• Added a default makefile that constructs a library archive object to be used by other packages
• Reorganized files and directories to keep everything tidy

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).

Minor Update

Updates in this release:

• The Simulation and Lattice classes now contain getVolume functions so that users can determine the volume of the simulation box without calculating it externally.
• Implemented the use of const_iterators where appropriate to prevent developers from accidentally modifying the object referred to by the iterators.

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).

Event Recalculation Algorithm Update

Updates in this release:

• Users can now select what KMC event recalculation algorithm they want to use, either the first reaction method, the selective recalculation method, or the full recalculation method
• Simplified usability through improved function and member variable names
• Simplified usability by simplifying the event execution time calculation
• Add system for storing and retrieving error messages

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).