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PORTNAME= qcelemental
DISTVERSION= 0.25.0
CATEGORIES= science python
MASTER_SITES= CHEESESHOP
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Essentials for quantum chemistry
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
RUN_DEPENDS= ${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}pint>=0.10.0:devel/py-pint@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR}
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>=4.0.0:devel/py-pytest@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pytest-cov>0:devel/py-pytest-cov@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}py3Dmol>0:science/py-py3Dmol@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR}
USES= python:3.8+
USE_PYTHON= distutils autoplist
NO_ARCH= yes
do-test: # 2 tests fail, see https://github.com/MolSSI/QCElemental/issues/293
@cd ${WRKSRC} && ${SETENV} ${TEST_ENV} pytest -rs --pyargs qcelemental
.include <bsd.port.mk>
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