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science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target

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Reported by:	portscout
This commit is contained in:
Yuri Victorovich 2021-10-16 15:51:41 -07:00
parent b57cde219d
commit 2d4e6819e9
2 changed files with 15 additions and 6 deletions
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15
science/py-qcengine/Makefile
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@ -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>

6
science/py-qcengine/distinfo
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@ -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