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PORTNAME= qiskit-nature
DISTVERSION= 0.4.4
CATEGORIES= science python # quantum-computing, quantum-chemistry
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Natural science submodule for Quiskit framework for quantum computing
LICENSE= APACHE20
LICENSE_FILE= ${WRKSRC}/LICENSE.txt
PY_DEPENDS= ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}psutil>=5:sysutils/py-psutil@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}qiskit-terra>=0.21.0:science/py-qiskit-terra@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}rustworkx>=0.10.1:math/py-rustworkx@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}scikit-learn>=0.20.0:science/py-scikit-learn@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}scipy>=1.4:science/py-scipy@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}typing-extensions>0:devel/py-typing-extensions@${PY_FLAVOR}
QC_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR} # quantum-chemistry drivers, other supported drivers are PyQuante, PSI4
BUILD_DEPENDS= ${PY_DEPENDS}
RUN_DEPENDS= ${PY_DEPENDS} \
${QC_DEPENDS}
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}joblib>0:devel/py-joblib@${PY_FLAVOR}
USES= python:3.7+
USE_PYTHON= distutils autoplist pytest # several tests fail with "No module named 'threadpoolctl'", see https://reviews.freebsd.org/D35513
USE_GITHUB= yes
GH_ACCOUNT= Qiskit
NO_ARCH= yes
POST_PLIST= fix-plist
post-patch: # project was renamed, see https://github.com/Qiskit/rustworkx/issues/656
@${FIND} ${WRKSRC} -name "*.py" | ${XARGS} ${REINPLACE_CMD} -i '' -e 's|retworkx|rustworkx|'
post-install: # installs many binaries accessing commercial Gaussian software not available on FreeBSD, see https://github.com/Qiskit/qiskit-nature/issues/778
@${FIND} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} -name "qcmatrixio.cpython-*.so" -delete
fix-plist: # see post-install
@${REINPLACE_CMD} -e "s|.*/qcmatrixio\.cpython-.*\.so$$||" ${TMPPLIST}
.include <bsd.port.mk>
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