pmrv / atomistics

The atomistics package is under development.

atomistics

Disclaimer

The atomistics package is under development.

Idea

atomistics provides atomistic workflows for pyiron_atomistics and pyiron_lammps, but it can also be used as a standalone package in combination with any other workflow engine.

License and Acknowledgments

pyiron_lammps is licensed under the BSD license.

If you use pyiron in your scientific work, please consider citing:

@article{pyiron-paper,
    title = {pyiron: An integrated development environment for computational materials science},
    journal = {Computational Materials Science},
    volume = {163},
    pages = {24 - 36},
    year = {2019},
    issn = {0927-0256},
    doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},
    url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},
    author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},
    keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},
}