diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index ae5d924cbb01..061bb94f0d82 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,43 +1,42 @@ PORTNAME= qcengine -DISTVERSION= 0.29.0 -PORTREVISION= 1 +DISTVERSION= 0.30.0 CATEGORIES= science python # chemistry MASTER_SITES= PYPI 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} \ ${PYTHON_PKGNAMEPREFIX}pydantic2>=1.8.2:devel/py-pydantic2@${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} \ dftd3:science/dftd3 \ dftd4:science/dftd4 \ mctc-gcp:science/gcp \ mopac:science/mopac \ mp2d:science/mp2d \ mrchem:science/py-mrchem@${PY_FLAVOR} \ nwchem:science/nwchem \ psi4:science/psi4 \ rdkit>0:science/rdkit \ s-dftd3:science/simple-dftd3 \ xtb:science/xtb \ ${PYTHON_PKGNAMEPREFIX}dftd4>0:science/py-dftd4@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${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,openmm,torsiondrive,mdi USES= python -USE_PYTHON= distutils concurrent autoplist pytest # 2 tests fail, see https://github.com/MolSSI/QCEngine/issues/377 +USE_PYTHON= distutils concurrent autoplist pytest # 1 tests fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293 NO_ARCH= yes .include diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index 7003796d773c..845551d558cd 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1702026573 -SHA256 (qcengine-0.29.0.tar.gz) = 7087d7f4ca51317b417cb287293cc22e4bf7d5f048c9a9d340712cf211e4eda4 -SIZE (qcengine-0.29.0.tar.gz) = 304849 +TIMESTAMP = 1719394490 +SHA256 (qcengine-0.30.0.tar.gz) = ba62d34dbcf487e8368f6c19762a19e1c5f06af7e705f6c583c0632b35bccf7d +SIZE (qcengine-0.30.0.tar.gz) = 308199