A comprehensive package to study lattice dynamics from first-principles. The interatomic force constants were fitted using the compressive sensing algorithm.

CSLD builds C++ and Fortran extensions, so you need a C++ compiler, a Fortran 90 compiler and BLAS/LAPACK. Everything else is handled by pip.

$ git clone https://github.com/LLNL/csld.git
$ cd csld
$ pip install .

If you do not have compilers or BLAS/LAPACK available, the bundled environment provides them:

$ conda env create -f environment.yml
$ conda activate csld
$ pip install .

On Debian/Ubuntu, sudo apt install gfortran liblapack-dev libblas-dev; on macOS, brew install gcc lapack. Then pip install . as above. Use pip install --user . to install without admin rights.

$ pip install -e . --no-build-isolation

An editable install serves the Python modules straight from the checkout and rebuilds the compiled extensions on import, replacing the old setup.py develop.

After installing, the csld_main, cs-fit, polaron_main and phonopy-qha commands are on your PATH. To check the install:

$ pip install '.[test]'
$ pytest

Check out manual.rst

TBD

Contributing to CSLD is relatively easy. Just send us a pull request.

CSLD is distributed under the terms of the MIT license. All new contributions must be made under this license.

CSLD was created by Fei Zhou, fzhou@llnl.gov.

If you are referencing CSLD in a publication, please cite the following paper:

• Fei Zhou, Weston Nielson, Yi Xia, and Vidvuds Ozolins, Phys. Rev. Lett. 113, 185501, (2014)

• Fei Zhou et al, Phys. Rev. B 100, 184308 (2019), Phys. Rev. B 100, 184309 (2019)

CSLD is distributed under the terms of the MIT license.

LLNL-CODE-777818

SPDX-License-Identifier: MIT