diff --git a/science/py-pymatgen/Makefile b/science/py-pymatgen/Makefile index b17cdd97b6bc..5719a1d7cde1 100644 --- a/science/py-pymatgen/Makefile +++ b/science/py-pymatgen/Makefile @@ -1,71 +1,68 @@ PORTNAME= pymatgen DISTVERSIONPREFIX= v -DISTVERSION= 2025.1.23 +DISTVERSION= 2025.1.24 CATEGORIES= science python #MASTER_SITES= PYPI # no tests PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Python Materials Genomics is a robust materials analysis code WWW= https://pymatgen.org/ \ https://github.com/materialsproject/pymatgen LICENSE= MIT LICENSE_FILE= ${WRKSRC}/LICENSE BUILD_DEPENDS= ${PYNUMPY} \ ${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR} RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}beautifulsoup>0:www/py-beautifulsoup@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}joblib>=1:devel/py-joblib@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}matplotlib>=3.8:math/py-matplotlib@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}monty>=2025.1.9:devel/py-monty@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}networkx>=2.7:math/py-networkx@${PY_FLAVOR} \ ${PYNUMPY} \ ${PYTHON_PKGNAMEPREFIX}palettable>=3.3.3:misc/py-palettable@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pandas>=2:math/py-pandas@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}plotly>=4.5.0:graphics/py-plotly@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pybtex>=0.24.0:textproc/py-pybtex@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}requests>=2.32:www/py-requests@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}ruamel.yaml>=0.17.0:devel/py-ruamel.yaml@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}scipy>=1.13.0:science/py-scipy@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}spglib>=2.5.0:science/py-spglib@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}sympy>=1.3:math/py-sympy@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}tabulate>=0.9:devel/py-tabulate@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}tqdm>=4.60:misc/py-tqdm@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}uncertainties>=3.1.4:math/py-uncertainties@${PY_FLAVOR} +RUN_DEPENDS+= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}icet>0:science/py-icet@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}openbabel>0:science/py-openbabel@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}phonopy>0:science/py-phonopy@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}seekpath>0:science/py-seekpath@${PY_FLAVOR} # optional dependencies TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pybtex>0:textproc/py-pybtex@${PY_FLAVOR} USES= compiler:c++11-lang python USE_PYTHON= pep517 cython concurrent autoplist pytest USE_GITHUB= yes GH_ACCOUNT= materialsproject TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} \ PMG_TEST_FILES_DIR=${WRKSRC}/tests/files \ DISPLAY=${DISPLAY} \ XAUTHORITY=${XAUTHORITY} TEST_WRKSRC= ${WRKSRC}/tests post-install: # strip binaries @cd ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/${PORTNAME} && ${STRIP_CMD} \ optimization/linear_assignment*.so \ optimization/neighbors*.so \ util/coord_cython*.so -#tests as of 2025.1.23: -# Results (4206.00s (1:10:05)): -# 2743 passed -# 9 failed -# - tests/analysis/test_chempot_diagram.py:71 TestChemicalPotentialDiagram.test_pca -# - tests/cli/test_pmg_analyze.py:13 test_pmg_analyze -# - tests/cli/test_pmg_diff.py:12 test_pmg_diff -# - tests/cli/test_pmg_plot.py:15 test_plot_xrd -# - tests/cli/test_pmg_plot.py:31 test_plot_dos -# - tests/cli/test_pmg_plot.py:47 test_plot_chgint -# - tests/cli/test_pmg_plot.py:63 test_plot_wrong_arg -# - tests/cli/test_pmg_structure.py:13 test_pmg_structure -# - tests/core/test_structure.py:1770 TestStructure.test_charge +# tests as of 2025.1.23: see https://github.com/materialsproject/pymatgen/issues/4264 +# Results (4376.26s (1:12:56)): +# 2814 passed +# 36 failed # 194 skipped +# 141 skipped .include diff --git a/science/py-pymatgen/distinfo b/science/py-pymatgen/distinfo index 8cf9be075657..d6168fc6f91b 100644 --- a/science/py-pymatgen/distinfo +++ b/science/py-pymatgen/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1737700626 -SHA256 (materialsproject-pymatgen-v2025.1.23_GH0.tar.gz) = 68eafa7d148119a3aa739fd514f9f9cecfb03b316e41f29d3f87a84bb4872670 -SIZE (materialsproject-pymatgen-v2025.1.23_GH0.tar.gz) = 262615770 +TIMESTAMP = 1737778469 +SHA256 (materialsproject-pymatgen-v2025.1.24_GH0.tar.gz) = 4b53c755e8359f2b6400eb7050a9aa2b1cadd611345cd9ab16ab25a5164fe804 +SIZE (materialsproject-pymatgen-v2025.1.24_GH0.tar.gz) = 263279211