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PORTNAME= optking
DISTVERSION= 0.3.0
PORTREVISION= 2
CATEGORIES= science python # chemistry
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Python version of the PSI4 geometry optimization program by R.A. King
WWW= https://github.com/psi-rking/optking
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}msgpack>=1.0:devel/py-msgpack@${PY_FLAVOR} \
${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}qcelemental>=0.20.0:science/py-qcelemental@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}qcengine>=0.20.0:science/py-qcengine@${PY_FLAVOR}
TEST_DEPENDS= dftd3:science/dftd3
USES= python
USE_PYTHON= distutils autoplist pytest # some tests fail
USE_GITHUB= yes
GH_ACCOUNT= psi-rking
NO_ARCH= yes
.include <bsd.port.mk>
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