The libcasm-xtal package is the CASM crystallography module. This includes:
- Data structures for representing lattices, crystal structures, and degrees of freedom (DoF).
- Methods for enumerating superlattices, making super structures, finding primitive and reduced cells, and finding symmetry operations.
pip install libcasm-xtal
See the libcasm docs.
The libcasm-xtal 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.
GNU Lesser General Public License (LGPL). Please see the file LICENSE for details.