diff --git a/science/py-qcelemental/Makefile b/science/py-qcelemental/Makefile index 494caa798606..b9a64aa99be0 100644 --- a/science/py-qcelemental/Makefile +++ b/science/py-qcelemental/Makefile @@ -1,42 +1,41 @@ PORTNAME= qcelemental -DISTVERSION= 0.29.0 -PORTREVISION= 1 +DISTVERSION= 0.30.1 CATEGORIES= science python MASTER_SITES= PYPI PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Essentials for quantum chemistry WWW= https://github.com/MolSSI/QCElemental LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}poetry-core>0:devel/py-poetry-core@${PY_FLAVOR} RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}importlib-metadata>=4.8:devel/py-importlib-metadata@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}ipykernel>0:devel/py-ipykernel@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}networkx>0:math/py-networkx@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}nglview>=3.0.3:science/py-nglview@${PY_FLAVOR} \ ${PYNUMPY} \ ${PYTHON_PKGNAMEPREFIX}packaging>=24.1:devel/py-packaging@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pint>=0.10.0:devel/py-pint@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pydantic2>=1.8.2:devel/py-pydantic2@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}scipy>=1.9.0:science/py-scipy@${PY_FLAVOR} TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>=4.0.0:devel/py-pytest@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pytest-cov>0:devel/py-pytest-cov@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}py3Dmol>0:science/py-py3Dmol@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR} USES= python USE_PYTHON= pep517 autoplist TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} NO_ARCH= yes do-test: @cd ${WRKSRC} && ${SETENV} ${TEST_ENV} pytest -rs --pyargs qcelemental # tests as of 0.29.0: 1 failed, 1191 passed, 2 skipped, 2 xpassed, 1 warning in 12.71s, see https://github.com/MolSSI/QCElemental/issues/380 .include diff --git a/science/py-qcelemental/distinfo b/science/py-qcelemental/distinfo index 3ee8f7f4c3eb..f0a85fe6ce23 100644 --- a/science/py-qcelemental/distinfo +++ b/science/py-qcelemental/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1761809140 -SHA256 (qcelemental-0.29.0.tar.gz) = bf634ee652e7d95e906e291989513224233b1d705c26afeac86e451f316b3c04 -SIZE (qcelemental-0.29.0.tar.gz) = 306949 +TIMESTAMP = 1770797649 +SHA256 (qcelemental-0.30.1.tar.gz) = 58c34a97885f5bf1883b01cd7a4652c20b9a33ae0b2dead06ab1213a0a9bdabb +SIZE (qcelemental-0.30.1.tar.gz) = 307604