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PORTNAME= qcelemental
DISTVERSION= 0.29.0
CATEGORIES= science python
MASTER_SITES= PYPI
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Essentials for quantum chemistry
WWW= https://github.com/MolSSI/QCElemental
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}poetry-core>0:devel/py-poetry-core@${PY_FLAVOR}
RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}importlib-metadata>=4.8:devel/py-importlib-metadata@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}ipykernel>0:devel/py-ipykernel@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}networkx>0:math/py-networkx@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}nglview>=3.0.3:science/py-nglview@${PY_FLAVOR} \
${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}packaging>=24.1:devel/py-packaging@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pint>=0.10.0:devel/py-pint@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pydantic2>=1.8.2:devel/py-pydantic2@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}scipy>=1.9.0:science/py-scipy@${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
USE_PYTHON= pep517 autoplist
TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
NO_ARCH= yes
do-test:
@cd ${WRKSRC} && ${SETENV} ${TEST_ENV} pytest -rs --pyargs qcelemental
# tests as of 0.29.0: 1 failed, 1191 passed, 2 skipped, 2 xpassed, 1 warning in 12.71s, see https://github.com/MolSSI/QCElemental/issues/380
.include <bsd.port.mk>
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