casm-bset
The casm-bset package is the CASM cluster expansion basis set construction module. This includes:
- Methods for generating coupled cluster expansion Hamiltonians of occupation, strain, displacement, and magnetic spin degrees of freedom (DoF) appropriate for the symmetry of any multi-component crystalline solid.
- Methods for generating C++ code for a CASM cluster expansion calculator (Clexulator) which efficiently evaluates the cluster expansion basis function for configuration represented using the CASM
ConfigDoFValuesdata structure - Generalized methods for creating symmetry adapted basis functions of other variables
This package is designed to work with the cluster expansion calculator (Clexulator) evaluation methods which are implemented in libcasm-clexulator.
Install
pip install casm-bset
Usage
See the casm docs.
About CASM
The casm-bset 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.
1 maintainer
Metadata
1 maintainer
Release files for casm-bset 2.2.0
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| casm_bset-2.2.0.tar.gz | 1.9 MB | Without provenance | Details for casm_bset-2.2.0.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| casm_bset-2.2.0-py3-none-any.whl | Python 3 | none | any | Details for casm_bset-2.2.0-py3-none-any.whl |
Total release size: 2.0 MB
Release files / casm_bset-2.2.0.tar.gz
| Download URL | casm_bset-2.2.0.tar.gz |
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| Size | 1.9 MB |
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Release files / casm_bset-2.2.0-py3-none-any.whl
| Download URL | casm_bset-2.2.0-py3-none-any.whl |
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| Size | 104.9 kB |
| Tags | Python 3 |
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