_images/AiiDA_transparent_logo.png

The aiida-lsmo plugin for AiiDA

If you use this plugin for your research, please cite the following work:

Daniele Ongari, Aliksandr V. Yakutovich, Leopold Talirz, and Berend Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks, ACS Cent. Sci. 2019, 5, 10, 1663-1675 (2019); https://doi.org/10.1021/acscentsci.9b00619.

If you use AiiDA for your research, please cite the following work:

AiiDA >= 1.0: Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, and Giovanni Pizzi, AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance, Scientific Data 7, 300 (2020); DOI: 10.1038/s41597-020-00638-4

AiiDA >= 1.0: Martin Uhrin, Sebastiaan. P. Huber, Jusong Yu, Nicola Marzari, and Giovanni Pizzi, Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows, Computational Materials Science 187, 110086 (2021); DOI: 10.1016/j.commatsci.2020.110086

AiiDA < 1.0: Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Computational Materials Science 111, 218-230 (2016); DOI: 10.1016/j.commatsci.2015.09.013

aiida-lsmo is released under the MIT license.

Indices and tables