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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2021-10-16 22:51:41 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2021-10-16 23:56:19 +0000 |
| commit | 2d4e6819e99b04282e962afbf2acf31ef963d3a9 (patch) | |
| tree | 93231ca2e0883723890a11bcedeb0e55833a3fac | |
| parent | b57cde219d58fc7e96b13f8baa3ffa9860e1c26c (diff) | |
| download | ports-2d4e6819e99b04282e962afbf2acf31ef963d3a9.tar.gz ports-2d4e6819e99b04282e962afbf2acf31ef963d3a9.zip | |
science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target
Reported by: portscout
| -rw-r--r-- | science/py-qcengine/Makefile | 15 | ||||
| -rw-r--r-- | science/py-qcengine/distinfo | 6 |
2 files changed, 15 insertions, 6 deletions
diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index 3a58c0475f98..83fc44f7d601 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,5 +1,5 @@ PORTNAME= qcengine -DISTVERSION= 0.19.0 +DISTVERSION= 0.20.1 CATEGORIES= science python # chemistry MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -12,13 +12,22 @@ 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} \ - ${PYTHON_PKGNAMEPREFIX}pydantic>=1.0.0:devel/py-pydantic@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.19.0:science/py-qcelemental@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.23.0:science/py-qcelemental@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${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 <bsd.port.mk> diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index de857761237e..8d3c05e028ec 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1621266748 -SHA256 (qcengine-0.19.0.tar.gz) = 32c29edd82dbacdcfa3b334f3b5672115d960c733c7a055b8fac86011dc8e953 -SIZE (qcengine-0.19.0.tar.gz) = 207270 +TIMESTAMP = 1634424002 +SHA256 (qcengine-0.20.1.tar.gz) = 859c44edbd1b3b1fc1f0acf8720042ef0576dce8a4471c2b759e1443c1bfca18 +SIZE (qcengine-0.20.1.tar.gz) = 255160 |