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PORTNAME= pyberny
DISTVERSION= 0.6.3
PORTREVISION= 1
CATEGORIES= science # chemistry
MASTER_SITES= PYPI
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Optimizer of molecular geometries with respect to the total energy
WWW= https://github.com/jhrmnn/pyberny
LICENSE= MPL20
LICENSE_FILE= ${WRKSRC}/LICENSE
RUN_DEPENDS= ${PYNUMPY}
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}
USES= python:3.5+
USE_PYTHON= distutils concurrent autoplist
NO_ARCH= yes
do-test: install # no tests run, see https://github.com/jhrmnn/pyberny/issues/36
@cd ${WRKSRC} && pytest -rs --pyargs berny
.include <bsd.port.mk>
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