pymatgen-core (2026.8.13+dfsg1-2) unstable; urgency=medium

  * drop docs entries from debian/copyright. docs are provided in the
    pymatgen package, not pymatgen-core
  * add more tests failing on s390x and powerpc to
    debian patch manage_tests_bigendian.patch:
    test_h2_ncl_fixture_matches_wavecar
    test_h2_ncl_fixture_parchg_and_unk_match_wavecar
    test_gamma_only_runtime_fixture_matches_wavecar
    test_gamma_only_runtime_fixture_parchg_and_unk_match_wavecar
    test_std_runtime_fixture_matches_wavecar
    test_std_runtime_fixture_parchg_and_unk_match_wavecar
    test_std_spin_and_spinor_guards
    test_h2_ispin2_std_fixture_matches_wavecar
    test_h2_ispin2_std_fixture_parchg_and_unk_match_wavecar

 -- Drew Parsons <dparsons@debian.org>  Fri, 21 Aug 2026 22:09:27 +0200

pymatgen-core (2026.8.13+dfsg1-1) unstable; urgency=medium

  * New upstream release
    - applies debian patch relax_packmol_test_tol_cf32d2a.patch
    - versioned Build-Depends: pymatgen-core-test-files (>= 2026.8.1~)
  * debian/rules: use SETUPTOOLS_SCM_PRETEND_VERSION to prevent SCM
    trying to use git to extract the package version
  * after dh_auto_clean remove generated file
    src/pymatgen/optimization/fast_parser.c
  * update debian patch manage_tests.patch to fix yaml tests in
    io/cp2k/test_sets.py. Makes no sense to use LOCAL_CP2K_TEST_DIR
    instead of CP2K_TEST_DIR. There are no "local" test files apart
    from the ones identified via PMG_TEST_FILES_DIR.

 -- Drew Parsons <dparsons@debian.org>  Fri, 21 Aug 2026 18:05:50 +0200

pymatgen-core (2026.4.7+dfsg1-9) unstable; urgency=medium

  * drop python3-ase from Build-Depends.
    Optional (Recommended) dependency, but currently unavailable due
    to test errors in gpaw (Bug#1140981)

 -- Drew Parsons <dparsons@debian.org>  Sat, 15 Aug 2026 00:19:07 +0200

pymatgen-core (2026.4.7+dfsg1-8) unstable; urgency=medium

  * skip failing tests in debian/tests
    - i386 skip TestVasprun.test_optics (gets MemoryError)
    - riscv64:  test_structure.py::TestStructure::test_rotate_sites
      takes too long (12820.09s!) and times out
    - run tests with -vv double verbosity to see which test causes timeout

 -- Drew Parsons <dparsons@debian.org>  Sun, 26 Jul 2026 08:59:50 +0200

pymatgen-core (2026.4.7+dfsg1-7) unstable; urgency=medium

  * debian/tests: skip TestPackmolSet.test_chdir_behavior. This test
    is flakey and tends to time out in the debci test environment.
  * run pytest with --maxprocesses=8 to stop sparc64 tripping over its
    tests using 64 workers

 -- Drew Parsons <dparsons@debian.org>  Fri, 17 Jul 2026 15:55:39 +0200

pymatgen-core (2026.4.7+dfsg1-6) unstable; urgency=medium

  * debian patch relax_packmol_test_tol_cf32d2a.patch applies upstream
    commit cf32d2a relaxing tolerances to allow packmol tests to pass
    on all architectures. Closes: #1137479

 -- Drew Parsons <dparsons@debian.org>  Thu, 16 Jul 2026 01:08:31 +0200

pymatgen-core (2026.4.7+dfsg1-5) unstable; urgency=medium

  * debian/tests: run internet tests (test_from_id and
    io/vasp/test_help.py) in separate test-pymatgen-core-network
    with Restrictions: needs-internet. Restrict xdist to 4 processes
    to avoid flooding test website (manual at www.vasp.at).
    Skip these tests in test-pymatgen-core (with unrestricted xdist)

 -- Drew Parsons <dparsons@debian.org>  Fri, 29 May 2026 16:21:30 +0200

pymatgen-core (2026.4.7+dfsg1-4) unstable; urgency=medium

  * update debian patch manage_tests.patch to add
    core/test_lattice.py: skip test_init on 32-bit systems
    (it tests a 64-bit hash)
  * debian patch manage_tests_bigendian.patch skips tests failing on
    big-endian systems (s390x, ppc64 etc). Skip TestWavecar,
    TestWaveder, test_read_fe in io/vasp/test_outputs.py,
    io/abinit/test_netcdf.py, test file reading in
    io/vasp/test_optics.py,
    test_process_parsed_hess scipy fortran file reading in
    test_process_parsed_hess io/test_wannier90.py

 -- Drew Parsons <dparsons@debian.org>  Sun, 24 May 2026 11:53:29 +0200

pymatgen-core (2026.4.7+dfsg1-3) unstable; urgency=medium

  * add missing copyright entries
    - src/pymatgen/util/due.py Yaroslav Halchenko,
      Matteo Visconti di Oleggio Castello, DueCredit, BSD-2
    - docs/_modules/abc.html, Python Software Foundation,
      Google, Inc., PSFLv2
    - dos.py (electronic_structure, phonon)
      Florian Knoop, Thomas A.R.Purcell, Matthias Scheffler,
      Christian Carbogno, MIT
    - Free Software Foundation mentioned in symm_ops.yaml is the
      author of the GPL, not this code
    - docs from MIT & LBNL, Materials Project and Pymatgen
      Development Team: these are the authors (copyright holders) of
      this very same project, already listed under the default MIT
      licence

 -- Drew Parsons <dparsons@debian.org>  Sat, 23 May 2026 16:18:59 +0200

pymatgen-core (2026.4.7+dfsg1-2) unstable; urgency=medium

  * add specific entries to debian/copyright
    - docs/proBlue/* © 2010, Kasey Kelly, Issac Kelly
    - src/pymatgen/symmetry/symm_ops.yaml GPL-2
    - src/pymatgen/util/graph_hashing.py and test_graph_hashing.py
      BSD-3 © 2004-2022, NetworkX
    - tests/core/elasticity/test_elastic.py
      central_diff_weights() in test_get_diff_coeff() is taken from
      scipy, licensed under the BSD 3. The remainder is standard
      pymatgen (MIT).
  * Build-Depends: python3-pytest-xdist <!nocheck>.
    Required to support the pytest -n argument in pyproject.toml.
    Also Build-Depends: python3-pytest-cov.
    pyproject.toml also declares pytest-split, but it is not available
    and can be ignored.
  * debian/patches/io_lammps_re_match.patch enables lammps test
    test_parse_lammps_dumps to pass.
    parse_lammps_dumps uses re.match, which fails if + appears in
    TEST_DIR (e.g. the + in +dfsg1 when the debian version appears in
    the path during chroot builds). Escape any \+ in the lammps file
    path to prevent it interfering with the regexp. Replace any
    Windows slashes (\\) first to avoid interfering with \+.

 -- Drew Parsons <dparsons@debian.org>  Fri, 22 May 2026 00:31:15 +0200

pymatgen-core (2026.4.7+dfsg1-1) unstable; urgency=medium

  * initial debianisation. Closes: #1132990
    - no doc package, doc build is not yet functioning
    - Conflicts, Replaces: python3-pymatgen (<< 2026.3.23~)
  * Build-Depends: pymatgen-core-test-files <!nocheck>.
    Upstream has split test-files, those for pymatgen-core
    are not (always) the same as for the pymatgen main package.
    Copy test-files to writable PMG_TEST_FILES_DIR since some tests
    need write permissions.
  * debian patch manage_tests.patch skips tests missing test files
    and facilitates smoother conditions for tests to pass
    - skip test_cif_parser_springer_pauling in io/test_cif.py
      (Springer Pauling CIFs are excluded due to non-free licence)
    - test_construction in core/test_graphs.py and
      test_structural_change in io/qchem/test_outputs.py
      (required test files are not provided by pymatgen-core source)
    - use Agg backend in test_matplotlib_plots
      (analysis/test_phase_diagram.py) for a headless test
      without showing the test plot window itself
    - give test_chdir_behavior(), test_no_return_and_box() in
      test_packmol.py a timeout of 120 sec (default 30 sec often fails)
  * debian patch pmg_no_script.patch drops generation of /usr/bin/pmg
    pymatgen.cli.pmg is in pymatgen, not pymatgen-core
  * remove C files generated by cython after dh_auto_clean
  * use help2man to generate a man page for the pmg executable

 -- Drew Parsons <dparsons@debian.org>  Wed, 15 Apr 2026 01:54:44 +0200
