33 lines
1.2 KiB
Makefile
33 lines
1.2 KiB
Makefile
PORTNAME= qcengine
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DISTVERSION= 0.22.0
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CATEGORIES= science python # chemistry
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MASTER_SITES= CHEESESHOP
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema)
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LICENSE= BSD3CLAUSE
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LICENSE_FILE= ${WRKSRC}/LICENSE
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
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TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
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nwchem:science/nwchem \
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rdkit>0:science/rdkit \
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${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR}
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# last dependencies above are for specific quantum chemistry packages to test with TODO torchani,mopac,openmm,psi4,torsiondrive,mdi
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USES= python:3.6+
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USE_PYTHON= distutils concurrent autoplist
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NO_ARCH= yes
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do-test:
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@cd ${WRKSRC} && pytest -rs --pyargs qcengine
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.include <bsd.port.mk>
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