casm-tools#

The casm-tools package provides command line programs based on capabilities implemented in CASM. This includes:

casm-calc: Setup, run, and import results of structure calculations
casm-convert: [coming soon] Convert structures and configurations between CASM and other formats (using ASE).
casm-map: Structure mapping and import
casm.tools.shared: Helper functions for I/O, integrating with ASE, and context managers.

casm-calc#

The casm-calc command line program uses ASE to setup, run, and report results of structure calculations for use by CASM. It is intended to give basic usable examples for VASP and select other software packages that can be used as-is or as a starting point.

A suggested way to cite this program for performing VASP calculations is as follows:

"Structure calculations were performed with the `casm-calc` program provided
by CASM [1], using the VASP calculator provided by ASE [2]."

1. B. Puchala, J. C. Thomas, A. R. Natarajan, J. G. Goiri, S. S. Behara, J. L.
   Kaufman, A. Van der Ven, CASM—A software package for first-principles based
   study of multicomponent crystalline solids, Computational Materials Science
   217 (2023) 111897.
2. Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E. Castelli,
   Rune Christensen, Marcin Dułak, Jesper Friis, Michael N. Groves, Bjørk Hammer,
   Cory Hargus, Eric D. Hermes, Paul C. Jennings, Peter Bjerre Jensen, James
   Kermode, John R. Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen
   Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen,
   Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt,
   Mikkel Strange, Kristian S. Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael
   Walter, Zhenhua Zeng, Karsten Wedel Jacobsen The Atomic Simulation Environment—A
   Python library for working with atoms J. Phys.: Condens. Matter Vol. 29 273002,
   2017.

casm-map#

The casm-map command line program performs structure mapping and import, including:

Searching for structure mappings
Creating mapped structures
Creating interpolated structures
Generating structures with equivalent relative orientations
Importing structures into CASM projects as CASM configurations with calculated properties.

This program makes extensive use of lower-level methods which are implemented in libcasm-xtal, libcasm-mapping, and libcasm-configuration.

Methods for searching for low-cost lattice, atom, and structure mappings, taking into account symmetry are based on the approach described in Thomas et al. [TNVdV21].

A suggested way to cite this program is as follows:

"Structure mappings were found by the method of Thomas et al. [1]
using the `casm-map` program [2] provided by CASM [3]."

1. B. Puchala, J. Thomas, and A. Van der Ven, "casm-map...".
2. B. Puchala, J. C. Thomas, A. R. Natarajan, J. G. Goiri,
    S. S. Behara, J. L. Kaufman, A. Van der Ven, CASM—A software
    package for first-principles based study of multicomponent
    crystalline solids, Computational Materials Science 217
    (2023) 111897.
3. J. C. Thomas, A. R. Natarajan, and A. Van der Ven, Comparing
    crystal structures with symmetry and geometry, npj
    Computational Materials, 7 (2021), 164.

About CASM#

The casm-tools package is part of the CASM open source software suite, 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#

casm-tools is available on GitHub.