CASM cluster expansion Monte Carlo

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libcasm-clexmonte

The libcasm-clexmonte is the CASM cluster expansion Monte Carlo package. This includes:

  • Canonical and semi-grand canonical calculations
  • Kinetic Monte Carlo calculations
  • N-fold way calculations
  • Composition and order parameter constrained Monte Carlo calculations
  • SQS generation

Install

pip install libcasm-clexmonte

Usage

See the libcasm docs.

About CASM

The libcasm-clexmonte package is part of the CASM open source software package, which is designed to perform first-principles statistical mechanical studies of multi-component crystalline solids.

CASM is developed by the Van der Ven group, originally at the University of Michigan and currently at the University of California Santa Barbara.

For more information, see the CASM homepage.

License

GNU Lesser General Public License (LGPL). Please see the file LICENSE for details.

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