Max Brazhnikov
29 lines
825 B
Makefile
29 lines
825 B
Makefile
PORTNAME= optking
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DISTVERSION= 0.5.0
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PORTREVISION= 1
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CATEGORIES= science python # chemistry
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Python version of the PSI4 geometry optimization program by R.A. King
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WWW= https://github.com/psi-rking/optking
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LICENSE= BSD3CLAUSE
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LICENSE_FILE= ${WRKSRC}/LICENSE
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}msgpack>=1.0:devel/py-msgpack@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcelemental>=0.20.0:science/py-qcelemental@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcengine>=0.20.0:science/py-qcengine@${PY_FLAVOR}
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TEST_DEPENDS= dftd3:science/dftd3
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USES= python
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USE_PYTHON= distutils autoplist pytest # some tests fail
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USE_GITHUB= yes
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GH_ACCOUNT= psi-rking
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NO_ARCH= yes
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.include <bsd.port.mk>
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