diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index ca8ce40492f2..285572abb428 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,34 +1,31 @@ PORTNAME= qcengine -DISTVERSION= 0.23.0 +DISTVERSION= 0.24.1 CATEGORIES= science python # chemistry MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) WWW= https://github.com/MolSSI/QCEngine LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ nwchem:science/nwchem \ rdkit>0:science/rdkit \ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR} # last dependencies above are for specific quantum chemistry packages to test with TODO torchani,mopac,openmm,psi4,torsiondrive,mdi USES= python:3.8+ -USE_PYTHON= distutils concurrent autoplist +USE_PYTHON= distutils concurrent autoplist pytest # 7 tests fail, see https://github.com/MolSSI/QCEngine/issues/377 NO_ARCH= yes -do-test: - @cd ${WRKSRC} && pytest -rs --pyargs qcengine - .include diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index daf4f3f6207e..84eae5dec596 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1647788880 -SHA256 (qcengine-0.23.0.tar.gz) = 8039f436ee802d3af72b2667603480e911374b92508f9eb614fd9123d5371b1b -SIZE (qcengine-0.23.0.tar.gz) = 256733 +TIMESTAMP = 1664514799 +SHA256 (qcengine-0.24.1.tar.gz) = 2943866c641dd5f7d73644225bcc9e53155a9423807ddf2706ff679e4f608955 +SIZE (qcengine-0.24.1.tar.gz) = 285110