libcasm-xtal

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.

About CASM

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.

License

GNU Lesser General Public License (LGPL). Please see the LICENSE file available on GitHub.

Documentation

• Installation
  • Install from PyPI
  • Install from source
  • For contributors
• Usage
  • Lattice construction and symmetry analysis
  • Primitive crystal structure construction and symmetry analysis
  • Superlattice enumeration
  • Structure construction and symmetry analysis
• Prim Examples
  • Occupation DoF
  • Atomic displacement DoF
  • Magnetic spin DoF
  • Strain DoF
  • Coupled DoF
• Reference
  • libcasm.xtal
• Bibliography

libcasm-xtal is available on GitHub.