DFSG, Licensing & New Packages Team

pymatgen-core-test-files (2026.4.16+dfsg-1) unstable; urgency=medium
 .
   * New upstream release
   * debian/copyright: add cif/Cu7Te5.cif to Files-Excluded. This data
     file is provided by Pearson's Crystal Data and is not free
     (Copyright (c) ASM International & Material Phases Data System)
   * expand specific entries in debian/copyright
     - add entries for example output files (command_line/critic2,
       io/abinit, io/nwchem, io/qchem, io/qchem/new_qchem_files/nbo*).
       These files contain stdout output generated by external programs,
       but the output files themselves do not contain source code
       and follow the common licence of the pymatgen-core package
     - include literature citation in Comments field when available
     - COD data files in the public-domain
       cif/cif_implicit_hydrogens_cod_1011130.cif
       cif/Cod_4115344.cif
       cif/CsI3Pb.cif
       cif/P24Ru4H252C296S24N16.cif
     - COD data with CC0 licence cif/C26H16BeN2O2S2.cif
     - core/elasticity/test_elastic.py follows the main package (MIT)
       but contains one function from scipy (BSD-3)
     - util/test_graph_hashing.py: BSD-3 (NetworkX)
     - the main package licence is MIT, not "expat", since MIT is
       literally one of the original copyright holders
   * debian/watch: use +dfsg repack suffix,
     since non-free files are removed
 .
 pymatgen-core-test-files (2026.4.7-1) unstable; urgency=medium
 .
   * initial debianisation. Supports pymatgen-core (ITP#1132990)
     by separating out test files from upstream source

Format: https://www.debian.org/doc/packaging-manuals/copyright-format/1.0/
Upstream-Name: pymatgen
Upstream-Contact: Shyue Ping Ong <ongsp@eng.ucsd.edu>
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 <ongsp@eng.ucsd.edu>
 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 <ongsp@eng.ucsd.edu>
 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 <ongsp@eng.ucsd.edu>
 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 <ongsp@eng.ucsd.edu>
 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 <ongsp@eng.ucsd.edu>
 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 <ongsp@eng.ucsd.edu>
 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 <ongsp@eng.ucsd.edu>
 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.

Files: tests/util/test_graph_hashing.py
Copyright: 2004-2022, NetworkX Developers
 Aric Hagberg <hagberg@lanl.gov>
 Dan Schult <dschult@colgate.edu>
 Pieter Swart <swart@lanl.gov>
License: BSD-3-clause
 Redistribution and use in source and binary forms, with or without
 modification, are permitted provided that the following conditions
 are met:
 .
  * Redistributions of source code must retain the above copyright
    notice, this list of conditions and the following disclaimer.
 .
  * Redistributions in binary form must reproduce the above
    copyright notice, this list of conditions and the following
    disclaimer in the documentation and/or other materials provided
    with the distribution.
 .
  * Neither the name of the NetworkX Developers nor the names of its
    contributors may be used to endorse or promote products derived
    from this software without specific prior written permission.
 .
 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
 "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
 LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
 A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
 OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
 SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
 LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
 DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
 THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
 (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
 OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

Files: debian/*
Copyright: 2026 Drew Parsons <dparsons@debian.org>
License: MIT

License: MIT
 Permission is hereby granted, free of charge, to any person obtaining
 a copy of this software and associated documentation files (the
 "Software"), to deal in the Software without restriction, including
 without limitation the rights to use, copy, modify, merge, publish,
 distribute, sublicense, and/or sell copies of the Software, and to
 permit persons to whom the Software is furnished to do so, subject to
 the following conditions:
 .
 The above copyright notice and this permission notice shall be
 included in all copies or substantial portions of the Software.
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 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
 EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
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 NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS
 BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN
 ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
 CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
 SOFTWARE.

License: COD-public-domain
 This file is available in the Crystallography Open Database (COD),
 http://www.crystallography.net/
 .
 All data on this site have been placed in the public domain by the
 contributors.

License: COD-CC0
 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.
 .
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