casmcode/casm repository overview

⁠CASM: A Clusters Approach to Statistical Mechanics

This repository contains the full software stack of CASM. In addition to the C++ library that is found in the base image, this image contains the CASM python library.

The programs installed in this image include the casm-learn package that helps fit cluster expansions and the casm-calc package that helps automate the running of electronic structure calculations on HPC clusters. Currently, the portion of casm-calc that submits jobs to run via a HPC queue (casm calc --submit) cannot work from within a Docker image. Other casm-calc functionality to generate input files, run calculations and collect results will still work.

Detailed instructions to pull and use this image may be found in the base image ⁠

⁠Acknowledgements

The development of CASM was made possible with support from:

• The U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award #DE-SC0008637 that funds the PRedictive Integrated Structural Materials Science (PRISMS) Center at University of Michigan.

• The National Science Foundation under Awards DMR-1410242, DMR-1105672, DMR-1436154, and OAC-1642433.

⁠Contact:

Contact the developers at [email protected]⁠.

The CASM development team will periodically send email notifications regarding new releases, features, and bug fixes to the CASM users notification list. To join the list send an email to [email protected]⁠ or visit https://lists.engr.ucsb.edu/mailman/listinfo/casm-users⁠ to sign up.

⁠License

GNU Lesser General Public License (LGPL). Please see the file LICENSE for details.