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paper.bib
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@article {fireworks,
author = {Jain, Anubhav and Ong, Shyue Ping and Chen, Wei and Medasani, Bharat and Qu, Xiaohui and Kocher, Michael and Brafman, Miriam and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Gunter, Daniel and Persson, Kristin A.},
title = {FireWorks: a dynamic workflow system designed for high-throughput applications},
journal = {Concurrency and Computation: Practice and Experience},
volume = {27},
number = {17},
issn = {1532-0634},
url = {http://dx.doi.org/10.1002/cpe.3505},
doi = {10.1002/cpe.3505},
pages = {5037--5059},
keywords = {scientific workflows, high-throughput computing, fault-tolerant computing},
year = {2015},
note = {CPE-14-0307.R2},
}
@article{pymatgen,
author = {Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand},
doi = {10.1016/j.commatsci.2012.10.028},
issn = {09270256},
journal = {Comput. Mater. Sci.},
month = {feb},
pages = {314--319},
title = {{Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis}},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0927025612006295},
volume = {68},
year = {2013}
}
@article{ase,
author = {{Hjorth Larsen}, Ask and {J{\o}rgen Mortensen}, Jens and Blomqvist, Jakob and Castelli, Ivano E and Christensen, Rune and Du{\l}ak, Marcin and Friis, Jesper and Groves, Michael N and Hammer, Bj{\o}rk and Hargus, Cory and Hermes, Eric D and Jennings, Paul C and {Bjerre Jensen}, Peter and Kermode, James and Kitchin, John R and {Leonhard Kolsbjerg}, Esben and Kubal, Joseph and Kaasbjerg, Kristen and Lysgaard, Steen and {Bergmann Maronsson}, J{\'{o}}n and Maxson, Tristan and Olsen, Thomas and Pastewka, Lars and Peterson, Andrew and Rostgaard, Carsten and Schi{\o}tz, Jakob and Sch{\"{u}}tt, Ole and Strange, Mikkel and Thygesen, Kristian S and Vegge, Tejs and Vilhelmsen, Lasse and Walter, Michael and Zeng, Zhenhua and Jacobsen, Karsten W},
doi = {10.1088/1361-648X/aa680e},
issn = {0953-8984},
journal = {J. Phys. Condens. Matter},
month = {jul},
number = {27},
pages = {273002},
title = {{The atomic simulation environment—a Python library for working with atoms}},
url = {https://iopscience.iop.org/article/10.1088/1361-648X/aa680e},
volume = {29},
year = {2017}
}
@article{wulffpack,
author = {Rahm, J. and Erhart, Paul},
doi = {10.21105/joss.01944},
issn = {2475-9066},
journal = {J. Open Source Softw.},
month = {jan},
number = {45},
pages = {1944},
title = {{WulffPack: A Python package for Wulff constructions}},
url = {https://joss.theoj.org/papers/10.21105/joss.01944},
volume = {5},
year = {2020}
}
@article{aiida,
author = {Uhrin, Martin and Huber, Sebastiaan P. and Yu, Jusong and Marzari, Nicola and Pizzi, Giovanni},
doi = {10.1016/j.commatsci.2020.110086},
issn = {09270256},
journal = {Comput. Mater. Sci.},
month = {feb},
pages = {110086},
title = {{Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows}},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0927025620305772},
volume = {187},
year = {2021}
}
@online{macrodensity,
author = {Keith T. Butler},
title = {MacroDensity},
year = 2015,
url = {http://www.github.com/keeeto/macrodensity},
urldate = {2020-12-30}
}
@online{bapt,
author = {Alex M. Ganose},
title = {BAPT},
year = 2017,
url = {http://www.github.com/utf/bapt},
urldate = {2020-12-30}
}