diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index a7701c6f495c..c44e761e173a 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,33 +1,33 @@ PORTNAME= qcengine -DISTVERSION= 0.21.0 +DISTVERSION= 0.22.0 CATEGORIES= science python # chemistry MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) 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} \ - ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.23.0:science/py-qcelemental@${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:3.6+ USE_PYTHON= distutils concurrent autoplist 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 f05a0d253246..f27f56611246 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1637981114 -SHA256 (qcengine-0.21.0.tar.gz) = 66c3cabdb699ec1059b8e9b3ab5da2b26fc7c9661c2e5407819693ce622c32ae -SIZE (qcengine-0.21.0.tar.gz) = 256805 +TIMESTAMP = 1646015971 +SHA256 (qcengine-0.22.0.tar.gz) = 685a08247b561ed1c7a7b42e68293f90b412e83556626304a3f826a15be51308 +SIZE (qcengine-0.22.0.tar.gz) = 256645