pymatgen (2024.10.29+dfsg1-4) unstable; urgency=medium * replace debian patch neighbor_set_int64.patch with 32bit_indexing_PR4194.patch. Applies upstream PR#4194 to fix indexing on 32-bit systems. * run tests over all supported python versions -- Drew Parsons Sun, 24 Nov 2024 14:16:07 +0100 pymatgen (2024.10.29+dfsg1-3) unstable; urgency=medium * revert and reset debian patch neighbor_set_int64.patch to use intp instead of int64 when creating separation indices * skip test_relax_ase_return_traj on mips64el * skip test_read_fe (abinit/test_netcdf.py) on s390x and ppc64. Is it a bigendian netCDF issue? Assume hppa, powerpc also affected. -- Drew Parsons Sun, 10 Nov 2024 10:12:06 +0100 pymatgen (2024.10.29+dfsg1-2) unstable; urgency=medium * add debian patches - test_tolerance.patch fixes tolerances to enable tests to pass. cf. upstream issue#4158 - neighbor_set_int64.patch uses separation_indices as dtype intp, needed on 32-bit arches since the dtype of neighbour set indices is explicitly set to int64 at coordination_geometry_finder.py l.1738 * add test_relax_ase_opt_kwargs to mips64el skip list * handle spaces in complex test skips for riscv64 by placing them last. Otherwise would need quotes "${SKIP_TEST_LIST[@]}" in every entry when building the list. -- Drew Parsons Sat, 09 Nov 2024 19:39:01 +0100 pymatgen (2024.10.29+dfsg1-1) unstable; urgency=medium * New upstream release - Build-Depends: pymatgen-test-files (>= 2024.10.29~) - update versioned Build-Depends: python3-monty (>= 2024.7.29~), python3-networkx (>= 3~), python3-palettable (>= 3.3.3~), python3-spglib (>= 2.5.0~). Closes: #1081680, #1082571. * update package Recommends: python3-ase (>= 3.23.0~) to match Build-Depends. * refresh debian patches: source moved to src subdir * update debian patch test_lammps_regex_path.patch to use raw string r"\+" to treat '+' in "+dfsg" as a literal plus. Closes: #1085812. * Build-Depends: allow python3-paraview as an alternative to python3-vtk9. python3-pymatgen Recommends: python3-vtk9 | python3-paraview * Drop explicit Depends: python3-spglib from python3-pymatgen. Dependency is automated by dh_python3. -- Drew Parsons Fri, 08 Nov 2024 10:46:09 +0100 pymatgen (2024.6.10+dfsg1-8) unstable; urgency=medium * python3-mp-api is out-of-date (needs maggma, which is not yet packaged), so drop to Suggests: rather than Recommends. Drop python3-mp-api from Build-Depends and debian/tests Depends. See Bug#1078531. -- Drew Parsons Mon, 12 Aug 2024 01:55:38 +0200 pymatgen (2024.6.10+dfsg1-7) unstable; urgency=medium * riscv64: skip test_rotate_sites -- Drew Parsons Sun, 11 Aug 2024 07:47:06 +0200 pymatgen (2024.6.10+dfsg1-6) unstable; urgency=medium * riscv64: skip test_relax_ase_return_traj -- Drew Parsons Sat, 10 Aug 2024 03:03:51 +0200 pymatgen (2024.6.10+dfsg1-5) unstable; urgency=medium * riscv64: skip test_relax_ase_opt_kwargs * run build tests verbose (-v) on mips64el * Standards-Version: 4.7.0 -- Drew Parsons Fri, 09 Aug 2024 01:07:29 +0200 pymatgen (2024.6.10+dfsg1-4) unstable; urgency=medium * debian/patches/tests_pass_or_skip.patch: fix spelling of pytest.mark.skipif -- Drew Parsons Sun, 04 Aug 2024 15:08:10 +0200 pymatgen (2024.6.10+dfsg1-3) unstable; urgency=medium * update debian patch tests_pass_or_skip.patch - analysis/test_quasi_harmonic_debye_approx.py: relax tolerance in test_gruneisen_parameter - analysis/test_reaction_calculator.py: test_hash requires 64-bits, skip on 32-bit systems * apply EXTRA_TEST_FLAGS to build tests: add extra -v to riscv64 to identify stalling test -- Drew Parsons Sun, 04 Aug 2024 09:51:20 +0200 pymatgen (2024.6.10+dfsg1-2) unstable; urgency=medium * Build-Depends: python3-emmet-core, python3-mp-api -- Drew Parsons Sat, 03 Aug 2024 19:55:39 +0200 pymatgen (2024.6.10+dfsg1-1) unstable; urgency=medium * New upstream release - supports Python 3.12. Closes: #1069219. - Build-Depends: cython3 - applies debian patch CVE-2024-23346_JonesFaithfulTransformation_sympy-c231cbd.patch - update versioned Build-Depends python3-matplotlib (>= 3.8~), python3-monty (>= 2024.5.24~), python3-pandas (>= 2~), python3-pybtex (>= 0.24.0~), python3-requests (>= 2.32~), python3-scipy (>= 1.13.0~), python3-tabulate (>= 0.9~), python3-tqdm (>= 4.60~), python3-joblib (>= 1~), python3-ase (>= 3.23.0~), python3-h5py (>= 3.11.0~), python3-netcdf4 (>= 1.6.5~), python3-phonopy (>= 2.23~), python3-openbabel (>= 3.1.1~) * Build-Depends: pymatgen-test-files (>= 2024.6.10~) * debian/copyright: drop cmd_line from Files-Excluded * update debian patches - skip_nonfree_testfile.patch: use pytest skip mark not unittest - remove deprecated unittest skips from tests_pass_or_skip.patch - new test_files_writing.patch runs io qchem write tests in a tmpdir if the testdir is not writable. Use a class level fixture with tmp_path_factory, since pytest fixtures cannot be used as test arguments in unittest.TestCase subclasses. * debian/rules: execute dh_numpy3 after dh_python3 -- Drew Parsons Sat, 03 Aug 2024 15:04:14 +0200 pymatgen (2024.1.27+dfsg1-7) unstable; urgency=medium * do not run packmol tests on armel or riscv64 (the tests timeout on these systems) -- Drew Parsons Mon, 26 Feb 2024 16:38:40 +0100 pymatgen (2024.1.27+dfsg1-6) unstable; urgency=medium * debian/tests test-pymatgen Depends: packmol for io/test_packmol.py. Also Build-Depends. * debian patch for CVE-2024-23346 CVE-2024-23346_JonesFaithfulTransformation_sympy-c231cbd.patch applies upstream commit c231cbd to fix security vulnerability in JonesFaithfulTransformation. Closes: #1064514. -- Drew Parsons Mon, 26 Feb 2024 00:56:58 +0100 pymatgen (2024.1.27+dfsg1-5) unstable; urgency=medium * skip TestAnharmonicQuasiharmociDebyeApprox.test_gruneisen_parameter on riscv64 as well -- Drew Parsons Sat, 03 Feb 2024 22:27:07 +0100 pymatgen (2024.1.27+dfsg1-4) unstable; urgency=medium * skip TestAnharmonicQuasiharmociDebyeApprox.test_gruneisen_parameter from analysis/test_quasiharmonic_debye_approx.py on arm64, i386, ppc64el, s390x -- Drew Parsons Sat, 03 Feb 2024 12:24:51 +0100 pymatgen (2024.1.27+dfsg1-3) unstable; urgency=medium * update failing tests to skip - add powerpc to BAD_VASP_ARCH_LIST with s390x hppa ppc64 - i386: test_numerical_eoswrapper - hppa: test_cohp - powerpc: test_pmg_structure * pytest -v not -vv in debian/tests (test-pymatgen) * new version works with pandas 2. Closes: #1053939. -- Drew Parsons Fri, 02 Feb 2024 19:18:44 +0100 pymatgen (2024.1.27+dfsg1-2) experimental; urgency=medium * provide PATH to scripts (pmg) during build-time tests -- Drew Parsons Thu, 01 Feb 2024 11:03:03 +0100 pymatgen (2024.1.27+dfsg1-1) experimental; urgency=medium [ Andreas Tille ] * Use sphinx-build to generate docs * add debian/salsa-ci.yml (thanks Andreas Tille) * Rules-Requires-Root: no (routine-update, Andreas Tille) * Exclude sphinx_markdown_builder extension [ Drew Parsons ] * New upstream release - update Build-Depends: python3-joblib (new) python3-numpy (>= 1.25.0~), python3-h5py (>= 3.8.0~), - tests now located in separate tests dir - applies or deprecates debian patches: skip_failing_WulffShapeTest.patch docs_no_local_python.patch openbabel_OBAlign.patch no_mp_api_emmet.patch remove_monty_unicode2str_a8199919.diff test_raise_match.patch * update debian/copyright - docs now buildable, don't exclude - excluded test files moved to tests/files * update versioned Build-Depends: pymatgen-test-files (>= 2024.1.27~) and test file path * update debian patch no_mp_api_emmet.patch to stop handling matproj (which may not be available) in util/testing.py * add debian patches - tests_init.patch adds __init__.py to tests dir. Required so pytest can import tests. - tests_pass_or_skip.patch fixes broken tests - docs_index.patch puts content into index.rst (copies pymatgen.rst) * run pytest with --import-mode=prepend (build-time tests only) * skip SeeK tests in io/pwmat/test_inputs.py (TestGenKpt, TestHighSymmetryPoint) since SeeK is not available * update docs privacy fixes: don't remove google-analytics.com or replace svg badges (since they are no longer injected into docs) * skip test_get_parchg on loong64. Closes: #1061545. -- Drew Parsons Thu, 01 Feb 2024 02:03:39 +0100 pymatgen (2023.06.23+dfsg1-4) unstable; urgency=medium * debian/tests: skip test_rotor_search_wrs, which is slow and sometimes times out. Closes: #1058662. * python3-pymatgen Depends: python3-spglib (>= 2.0.2~) (spglib is not identified by dh_python3, Bug#1061357) * python3-pymatgen Recommends: python3-ase (>= 3.22.1~) (optional dependency) -- Drew Parsons Tue, 23 Jan 2024 00:40:19 +0100 pymatgen (2023.06.23+dfsg1-3) unstable; urgency=medium * add debian patches - remove_monty_unicode2str_a8199919.diff applies upstream commit a8199919 to remove usage of deprecated unicode2str function from monty. Closes: #1058040. - skip_test_zsl.patch skips test_zsl in numba is available, since it is incompatible with current numba * delete generated files after dh_auto_clean. Closes: #1045877. * Build-Depends: cython3-legacy. Closes: #1056841. -- Drew Parsons Sat, 20 Jan 2024 01:39:27 +0100 pymatgen (2023.06.23+dfsg1-2) unstable; urgency=medium * mips64el: skip test_from_diff_fit in test_elastic.py cf. https://github.com/materialsproject/pymatgen/issues/3112 * skip VASP tests (and others) on hppa, same as s390x, ppc64 -- Drew Parsons Wed, 28 Jun 2023 13:47:17 +0200 pymatgen (2023.06.23+dfsg1-1) unstable; urgency=medium * New upstream release - fixes floating point tests that failed on i386 (see upstream Issue#3087) * CVE-2022-42964: add debian patch CVE-2022-42964_ReDOS_vulnerability.patch to apply a patch suggested in upstream Issue#2755 to resolve a Regular Expression Denial of Service. Closes: #1024017. * Build-Depends: python3-frozendict * Versioned Depends: python3-mp-api (>= 0.27.3~) * update debian patch skip_failing_WulffShapeTest.patch to skip tests using pytest not unittest * debian patch test_raise_match.patch aligns string of ValueError, see upstream Issue#3106. * skip MoleculeMatcherTest.test_fit in test_molecule_matcher.py which fails for some reason ("arg 2 is double") -- Drew Parsons Mon, 26 Jun 2023 23:46:20 +0200 pymatgen (2023.05.31+dfsg1-1) unstable; urgency=medium * New upstream release. - applies debian patch test_fp_comparison.patch * skip analysis fragmenter test test_babel_PC_with_RO_depth_0_vs_depth_10 (see https://github.com/materialsproject/pymatgen/issues/3078) * rename debian patch no_mp_api.patch as no_mp_api_emmet.patch to add emmet.core handling in util/tests/test_graph_hashing.py - add Depends: python3-emmet-core to debian/tests -- Drew Parsons Mon, 19 Jun 2023 13:04:02 +0200 pymatgen (2023.2.22+dfsg1-4) experimental; urgency=medium * debian/control: drop Testsuite: autopkgtest-pkg-python (it is redundant since debian/tests is used, and makes debci logs harder to read) * ppc64el: skip test_numerical_eoswrapper -- Drew Parsons Wed, 01 Mar 2023 12:16:30 +0100 pymatgen (2023.2.22+dfsg1-3) experimental; urgency=medium * mips64el: skip VASP test_standard * s390x, ppc64: skip test_process_parsed_HESS -- Drew Parsons Wed, 01 Mar 2023 00:04:04 +0100 pymatgen (2023.2.22+dfsg1-2) experimental; urgency=medium * debian patch test_fp_comparison.patch fixes test_get_dos_fp_similarity in test_dos.py to use floating point comparison. See upstream Issue#2866. -- Drew Parsons Tue, 28 Feb 2023 13:17:02 +0100 pymatgen (2023.2.22+dfsg1-1) experimental; urgency=medium * New upstream release - applies debian patches, fix_phonon_bandstructures_7ba41e0.patch numpy_1.24.patch stress_fp_approx_2839.patch test_lammps_sorted.patch test_piezo_4538090.patch test_piezo_sensitivity_99b5cd7.patch - update versioned Build-Depends python3-ruamel.yaml (>= 0.17.0~), python3-ase (>= 3.22.1~), python3-netcdf4 (>= 1.5.8~) - Build-Depends: pymatgen-test-files (>= 2023.2.22~) (electronic_structure test_plotter.py needs SrBa2Sn2O7.json) * skip failing tests - BSDOSPlotterTest (times out) - test_cdft_dc_parsing (requires write permissions) * rename debian patch docs_mathjax_local.patch as docs_libjs_local.patch and add local reference to jquery.min.js * test_get_structure_by_id requires internet (www.crystallography.net), so skip at build time and run separately in test-pymatgen-net from debian/tests -- Drew Parsons Tue, 28 Feb 2023 11:54:27 +0100 pymatgen (2022.11.7+dfsg1-11) unstable; urgency=medium * debian/tests: run tests verbose to help identify tests that timeout * debian/tests: skip test_rotor_search_rrs (not test_localopt) from test_babel.py. "7th item" for #1031705 was incorrectly identified. -- Drew Parsons Sun, 26 Feb 2023 14:09:26 +0100 pymatgen (2022.11.7+dfsg1-10) unstable; urgency=medium * debian/tests: skip test_localopt from io test_babel.py, which intermittently times out. Closes: #1031705. -- Drew Parsons Sat, 25 Feb 2023 14:07:46 +0100 pymatgen (2022.11.7+dfsg1-9) unstable; urgency=medium * hurd-i386: skip failing build tests, test_pca test_get_info_cohps_to_neighbors test_get_parchg test_as_dict_from_dict test_ir_spectra * clean .c files generated from .pyx -- Drew Parsons Tue, 14 Feb 2023 00:33:10 +0100 pymatgen (2022.11.7+dfsg1-8) unstable; urgency=medium * debian patch stress_fp_approx_2839.patch fixes floating point comparison in test_stress.py for hurd-i386. See https://github.com/materialsproject/pymatgen/issues/2839 * resolve pymatgen/mp_api circular dependency by removing python3-mp-api from Build-Depends and set python3-pymatgen Recommends: python3-mp-api instead of Depends: Skip build-time test_matproj.py (mp_api is only used by ext/matproj.py) and add Depends: python3-mp-api to debian/tests. In practice the matproj tests are skipped anyway since an MP API key is not available. - reinstate debian patch no_mp_api.patch to enable tests to run without mp_api -- Drew Parsons Mon, 13 Feb 2023 11:49:16 +0100 pymatgen (2022.11.7+dfsg1-7) unstable; urgency=medium * skip failing tests - s390x, ppc64: test__generate_nbmax test_evaluate_wavefunc test_fft_mesh_advanced test_fft_mesh_basic test_get_parchg test_n2_45210 test_n2_spin test_standard test_write_unks test_consistency (tests from io/vasp) - hurd-i386: skip all plot tests (matplotlib on hurd fails with _tkinter.TclError: no display name and no $DISPLAY environment variable -- Drew Parsons Wed, 08 Feb 2023 17:07:44 +0100 pymatgen (2022.11.7+dfsg1-6) unstable; urgency=medium * skip failing tests - s390x, ppc64: skip test__generate_G_points - hurd-i386: test_plot * debian/tests: ease maintenance by only skipping run-time tests on debci-tested arches (release arches and riscv64) -- Drew Parsons Wed, 08 Feb 2023 11:54:37 +0100 pymatgen (2022.11.7+dfsg1-5) unstable; urgency=medium * skip failing build tests - s390x, ppc64: test_optics - hurd-i386: test_pca -- Drew Parsons Wed, 08 Feb 2023 09:32:07 +0100 pymatgen (2022.11.7+dfsg1-4) unstable; urgency=medium * skip failing tests - mips64el: test_pca - s390x, ppc64: test_from_file - hurd-i386: test_get_plot -- Drew Parsons Tue, 07 Feb 2023 11:35:19 +0100 pymatgen (2022.11.7+dfsg1-3) unstable; urgency=medium * skip failing tests - arm64, i386, ppc64el, riscv64: test_get_parchg - s390x, ppc64: test_spillage_from_vasprun - hurd-i386: test_structure_environments * Build-Depends: python3-mp-api - drop debian/patches/no_mp_api.patch -- Drew Parsons Mon, 06 Feb 2023 20:01:01 +0100 pymatgen (2022.11.7+dfsg1-2) unstable; urgency=medium * add debian patches - numpy_1.24.patch replaces deprecated (dropped) numpy.int with int and np.complex with complex - no_mp_api.patch uses MPResterLegacy if mp_api is not available - test_piezo_4538090.patch applies upstream commit 4538090 - test_piezo_sensitivity_99b5cd7.patch applies upstream commit 99b5cd7 to fix test_piezo_sensitivity - openbabel_OBAlign.patch fixes path to openbabel - test_lammps_sorted.patch fixes api accessing properties of lammps data objects - skip_nonfree_testfile.patch skips test_CifParserSpringerPauling, since non-free PF*.cif test files are not available - fix_phonon_bandstructures_7ba41e0.patch applies upstream commit 7ba41e0 to fix handling of data structures in phonon bandstructures * pymatgen-test-files is now available, activate build-time and run-time tests * io/qchem is partly broken, skip failing tests: - input: test_from_multi_jobs_file test_from_string test_read_molecule test_read_nbo test_read_negative test_read_plots test_read_write_nbo7 - output: test_all test_custom_smd_write - test_sets.py (all) * skip io tests that fail in chroot: test_CifWriter test_read_write test_init test_get_site_symmetries * Standards-Version: 4.6.2 * use dh-sequences for python3 and sphinxdoc and the make doc build conditional (arch-indep build only) -- Drew Parsons Mon, 06 Feb 2023 01:22:16 +0100 pymatgen (2022.11.7+dfsg1-1) unstable; urgency=medium * New upstream release. - applies/deprecates debian patches test_h5py_byte_string.patch and test_no_internet.patch - Build-Depends: cython3, python3-spglib (>= 2.0.2~) - Build-Depends: pybuild-plugin-pyproject to use pyproject.toml - supports python 3.11 (Closes: #1024075) * drop debian patch skip_tests.patch (tests now fixed) * mark python-pymatgen-doc as Multi-Arch: foreign * Standards-Version: 4.6.1 -- Drew Parsons Sat, 26 Nov 2022 00:25:13 +0100 pymatgen (2022.0.17+dfsg1-1) unstable; urgency=medium * New upstream release - fixes BSPlotterProjectedTest tests. Closes: #1000419. * exclude test_files in debian/copyright (they are now included in the new pymatgen-test-files package) - drop debian patch run_test_local_path.patch * skip tests until the pymatgen-test-file package becomes available * debian patch docs_mathjax_local.patch configures docs to use local mathjax (see Bug#989649) * debian/copyright: list detailed authors for docs_rst/_static/team-map.html (a blend of functions from different projects, all MIT licensed) -- Drew Parsons Tue, 14 Dec 2021 18:28:48 +0100 pymatgen (2022.0.16+dfsg1-1) unstable; urgency=medium * New upstream release. * Build-Depends: python3-phonopy. Closes: 1000432. * update debian patch skip_tests.patch to skip BSPlotterProjectedTest in electronic_structure test_plotter.py (incompatible with matplotlib 3.5). See Bug#1000419. -- Drew Parsons Wed, 24 Nov 2021 15:02:21 +0100 pymatgen (2022.0.14+dfsg1-1) unstable; urgency=medium * New upstream release. - applies debian patches install_data_files.patch and use_TEST_FILES_DIR.patch * update versioned Build-Depends: python3-numpy (>= 1.20.1~), python3-monty (>= 3.0.2~), python3-matplotlib (>= 1.5~), python3-palettable (>= 3.1.1~), python3-spglib (>= 1.9.9.44~), python3-networkx (>= 2.2~), python3-plotly (>= 4.5.0~), python3-ase (>= 3.3~) * debian/rules: remove deprecated replacement of mathjax url * only build docs in arch-independent build * Build-Depends: python3-openbabel (optional supported package) python3-pymatgen Recommends: python3-openbabel -- Drew Parsons Thu, 14 Oct 2021 01:15:42 +0200 pymatgen (2022.0.11+dfsg1-1) unstable; urgency=medium * New upstream release. - applies debian patches drop_feff_input_generation_f67cf7a.patch, skip_phonopy_tests.patch, test_filename_MoS.patch - docs no longer use badge-analysis.svg, badge-main.svg - docs use official ORCID-iD 32x32 logo (orcid.svg), licensed under Creative Commons CC0 1.0 Universal licence * Standards-Version: 4.6.0 * use triple-slash for mathjax reference in docs * run build-time tests using pytest-3, with PMG_TEST_FILES_DIR pointing at toplevel test_files * update debian patch test_no_internet.patch to catch Exceptions (ConnectionError) if internet is not available * add debian patches - use_TEST_FILES_DIR.patch fixes tests to use TEST_FILES_DIR - install_data_files.patch installs missing data files (analysis/solar/am1.5G.dat, io/lammps/templates/md.txt) - skip_tests.patch skips tests (or code) that inappropriately triggers failures * image files in debian/images have been created by Drew Parsons using inkscape to serve in place of github image files for the purpose of preserving privacy in locally installed documentation Licenced under the MIT licence used for the rest of the debian dir (and the pymatgen project) * add debian/tests (autopkgtest) * run tests strictly with pytest-3. "python3.9 -m pytest" fails. * update debian patch test_no_internet.patch to test connection to aiida.materialscloud.org in test_optimade.py -- Drew Parsons Mon, 23 Aug 2021 09:59:25 +0200 pymatgen (2020.12.18+dfsg2-1) unstable; urgency=medium * Initial release (Closes: #962268) * copy test input files for running tests * add debian patches: - test_filename_MoS.patch identifies test file as MoS2_single.pdf not MOS2_single.pdf - skip_failing_WulffShapeTest.patch skips test_get_plotly to avoid index error in WulffShapeTest (test_wulff.py), see https://github.com/materialsproject/pymatgen/issues/2023 - test_no_internet.patch skips tests requiring an internet connection (forbidden by Debian policy for privacy reasons) - skip_phonopy_tests.patch skips TestPhonopyFromForceConstants if phonopy is not present - test_h5py_byte_string.patch treats h5py string data as byte arrays (for h5py v3) - docs_no_local_python.patch removes local source dirs from python system path when building docs - drop_feff_input_generation_f67cf7a.patch applies upstream commit f67cf7a to drop the feff_input_generation executable script - run_test_local_path.patch accesses Vasp test file using full path to enable the test to be launched from other directories - test_lammps_regex_path.patch escapes '+' in path used to find lammps test files (e.g. with DFSG version "+dfsg2" in path) * man pages generated using help2man * remote image files used in docs have been predownloaded into debian/images and installed in html/_images to avoid privacy breaches in online documentation. -- Drew Parsons Tue, 29 Dec 2020 21:17:19 +1100