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@bpuchala bpuchala released this 17 Jul 21:28
· 42 commits to main since this release
v2.0a1
7bf7f77

[2.0a1] - 2024-07-17

This release creates the libcasm-clexmonte cluster expansion based Monte Carlo module. It includes:

  • Canonical, semi-grand canonical, and kinetic Monte Carlo calculators
  • Support for customizing potentials, including linear, quadratic, and correlation-matching terms
  • Metropolis and N-fold way implementations
  • Support for customizing sampling and analysis functions

The distribution package libcasm-clexmonte contains a Python package (libcasm.clexmonte) that provides an interface to Monte Carlo simulation methods implemented in C++. The libcasm.clexmonte.MonteCalculator class currently provides access to simulations in the canonical and semi-grand canonical ensemble and will be expanded in the next releases to include additional methods.

This package may be installed via pip install, using scikit-build, CMake, and pybind11. This release also includes usage examples and API documentation, built using Sphinx.

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