CASM clexulator

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  • License: GNU Lesser General Public License v2 or later (LGPLv2+) (LGPL2.1+)
  • Author: CASM developers
  • Requires: Python >=3.9
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Project description

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libcasm-clexulator

The libcasm-clexulator package is the CASM cluster expansion calculator (clexulator) module. This includes:

  • A data structure (ConfigDoFValues) for representing degrees of freedom (DoF) in a configuration
  • Neighbor list generation
  • Methods for evaluating cluster expansion basis functions and cluster expansion values
  • Methods for evaluating order parameters

This package does not include cluster expansion basis function generation, but uses basis functions that have been generated elsewhere (i.e. casm bset) and written as CASM Clexulator source code.

Install

pip install libcasm-clexulator

Usage

See the libcasm docs.

About CASM

The libcasm-clexulator 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.

Project details

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  • License: GNU Lesser General Public License v2 or later (LGPLv2+) (LGPL2.1+)
  • Author: CASM developers
  • Requires: Python >=3.9
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2.0a6 pre-release

This version

2.0a5 pre-release

2.0a4 pre-release

2.0a3 pre-release

2.0a2 pre-release

2.0a1 pre-release

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