About

For a tutorial on the features and workflow see the official pages.

multishift is a casm and casm-utilities powered utility to create gamma surfaces and twisted bilayers along arbitrary crystallographic planes.

This work is a product of the Van der Ven research group at the UCSB Materials department. The repository is written and maintained by me, John Goiri.

Citing

If this software helped your research please cite this repository and the following paper in addition to the papers listed in the casm repository.

Goiri, Jon Gabriel, and Anton Van der Ven. "MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystals." arXiv preprint arXiv:2011.10734 (2020).

@misc{goiri2020multishifter,
      title={MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystals}, 
      author={Jon Gabriel Goiri and Anton Van der Ven},
      year={2020},
      eprint={2011.10734},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci}
}

The paper outlines how the algorithms of multishifter operate, and applies them to metallic systems. If you like this repository, consider giving me a star!

Prerequisites

multishift is written on top of casm-utilities, which requires a c++ compiler with c++17 support (g++-9 recommended).

Installation

You can install multishift by compiling from a tarball or zipball, or you can install it as a casm-utilities plugin.

Installing from tarball or zipball

Head over to the releases page and download the tar.gz or zip file of the latest version (not the "Source code" files, you want the attachment with the extension in the name).

Once you've downloaded it, unpack it and run

./configure
make
make install

The build involves compiling some relatively heavy libraries, so it may take a few minutes to finish. You can speed up the build running make -j4, which will parallize the compilation on 4 processors. Don't forget to specify a compiler with c++17 support if it's no the default on your system! You can specify any compiler flags you want during the configure step as well.

Installing as a casm-utilities plugin

Documentation on the casm-utilities repository explains how to install plugins. You'll have to clone the casm-utilities repository, and then this repository under the plugins directory. Once this is done, compiling casm-utilities will also insall multishifter.

Acknowledgements

Initial development of this software package was possible thanks to the financial support from NSF DMREF program under grant DMR-1534264. Subsequent development was made possible by additional grants. The scientific work was supported by the National Science Foundation DMREF grant: DMR-1729166 “DMREF/GOALI: Integrated ComputationalFramework for Designing Dynamically Controlled Alloy-Oxide Heterostructures”. Software development was supported by the National Science Foundation, Grant No. OAC-1642433.