Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/ Upstream-Name: pymatgen Upstream-Contact: Shyue Ping Ong Source: https://github.com/materialsproject/pymatgen-core Files-Excluded: test-files/cif/Cu7Te5.cif test-files/cif/PF_sd*.cif dev_scripts docs src/pymatgen tasks.py pyproject.toml requirements*txt setup.py uv.lock Files: * Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. 2011-2012 MIT & The Regents of the University of California, through Lawrence Berkeley National Laboratory 2026 Materialyze.AI License: MIT Files: test-files/cif/cif_implicit_hydrogens_cod_1011130.cif Copyright: 1921 G. Bartlett, I. Langmuir 2017 Antanas Vaitkus License: COD-public-domain Comment: Journal of the American Chemical Society 43 (1921) 84-91, doi:10.1021/ja01434a010 Files: test-files/cif/Cod_4115344.cif Copyright: 2002 M. Esther García, Víctor Riera, Miguel A. Ruiz (corresponding author), David Sáez, Jacqueline Vaissermann, John C. Jeffery License: COD-public-domain Comment: Journal of the American Chemical Society 124 (2002) 14304-14305, doi:10.1021/ja021072o Files: test-files/cif/CsI3Pb.cif Copyright: 2013 Constantinos C. Stoumpos, Christos D. Malliakas, Mercouri G. Kanatzidis (corresponding author) License: COD-public-domain Comment: Inorganic Chemistry 52 (2013) 9019-9038 doi:10.1021/ic401215x Files: test-files/cif/P24Ru4H252C296S24N16.cif Copyright: 2000 Leung, Wa-Hung; Zheng, Hegen; Chim, Joyce L. C.; Chan, Joe; Wong, Wing-Tak; Williams, Ian D. License: COD-public-domain Comment: Journal of the Chemical Society, Dalton Transactions, 2000, 423-430 doi:10.1039/a907753g Files: test-files/cif/C26H16BeN2O2S2.cif Copyright: 2005 Yi-Ping Tong, Shao-Liang Zheng, Xiao-Ming Chen License: COD-CC0 Comment: This file is available in the Crystallography Open Database (COD), http://www.crystallography.net/. The original data for this entry were provided the Crystal Eye server at http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the Peter Murray-Rust laboratory. . The file may be used within the scientific community so long as proper attribution is given to the journal article from which the data were obtained: . Syntheses, Structures, Photoluminescence, and Theoretical Studies of a Class of Beryllium(II) Compounds of Aromatic N,O-Chelate Ligands Yi-Ping Tong, Shao-Liang Zheng, and Xiao-Ming Chen Inorganic Chemistry 2005 44 (12), 4270-4275 DOI: 10.1021/ic0501059 Files: test-files/command_line/critic2/MoS2_critic2_stdout*.txt Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. License: MIT Comment: These files contain stdout output generated by critic2. critic2 itself is licensed GPLv3, https://github.com/aoterodelaroza/critic2 but the output files here do not contain critic2 source code and follow the common licence of the pymatgen-core package. . Critic2 is published at A. Otero-de-la-Roza, E. R. Johnson and V. Luaña, Comput. Phys. Commun. 185, 1007-1018 (2014) Files: test-files/io/abinit/mgb2_*scf.* test-files/io/abinit/sic_relax.abo test-files/io/abinit/si_scf_v10.2.7.abo Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. License: MIT Comment: These files contain stdout output generated by ABINIT. ABINIT itself is licensed under the GPL /usr/share/common-licenses/GPL https://github.com/abinit/abinit but the output file here do not contain ABINIT source code and follows the common licence of the pymatgen-core package. . ABINIT is published as: The Abinit project: Impact, environment and recent developments Comput.Phys.Commun. 248, 107042 (2019) DOI: https://doi.org/10.1016/j.cpc.2019.107042 . J. Chem. Phys. 163, 164126 (2025) DOI: https://doi.org/10.1063/5.028827 Files: test-files/io/nwchem/*.nwout test-files/io/nwchem/*.log Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. License: MIT Comment: These files contain stdout output generated by nwchem. nwchem itself is licensed under the Educational Community License (ECL) 2.0 https://github.com/nwchemgit/nwchem but the output files here do not contain nwchem source code and follow the common licence of the pymatgen-core package. . NWChem is published as: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 Files: test-files/io/qchem/*.*out test-files/io/qchem/new_qchem_files/*.*out test-files/io/qchem/qchem_energies/*.*out Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. License: MIT Comment: These files contain stdout output generated by Q-Chem. Q-Chem itself is closed-source (partner access only to source) https://www.q-chem.com/purchase/license/ but the output files here do not contain Q-Chem source code and follow the common licence of the pymatgen-core package. . Q-Chem is published as: "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 155, 084801 (2021) https://doi.org/10.1063/5.0055522 Files: test-files/io/qchem/new_qchem_files/nbo*.qout Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. License: MIT Comment: These files contain stdout output generated by Q-Chem using NBO. . NBO itself is closed-source, access by commercial licence only. Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. https://nbo.chem.wisc.edu/new7_css.htm https://charge.wisc.edu/chemistry/LicenseAgreement.html . Likewise Q-Chem is closed-source (partner access only to source) https://www.q-chem.com/purchase/license/ . But the output files here do not contain Q-Chem or NBO source code and follow the common licence of the pymatgen-core package. . NBO is published as NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) . Q-Chem is published as: "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 155, 084801 (2021) https://doi.org/10.1063/5.0055522 Files: tests/core/elasticity/test_elastic.py Copyright: 2011-2026 Shyue Ping Ong and the Pymatgen Development Team. 2001-2002 Enthought, Inc. 2003-2024, SciPy Developers (central_diff_weights) License: MIT+BSD3 central_diff_weights() in test_get_diff_coeff() is taken from scipy, licensed under the BSD 3-Clause license, /usr/share/common-licenses/BSD 2001-2002 Enthought, Inc. 2003-2024, SciPy Developers . The remaining code follows the common licence of the pymatgen-core package. 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