58 lines
1.9 KiB
Makefile
58 lines
1.9 KiB
Makefile
PORTNAME= pyscf
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DISTVERSIONPREFIX= v
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DISTVERSION= 2.14.0
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CATEGORIES= science python
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Python module for quantum chemistry
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WWW= https://pyscf.org/ \
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https://github.com/pyscf/pyscf
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LICENSE= APACHE20
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LICENSE_FILE= ${WRKSRC}/LICENSE
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BUILD_DEPENDS= cmake:devel/cmake-core \
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${PYTHON_PKGNAMEPREFIX}h5py>=2.7:science/py-h5py@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.13:math/py-numpy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}scipy>=1.6.0:science/py-scipy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR}
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LIB_DEPENDS= libcint.so:science/libcint \
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libxc.so:science/libxc \
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libxcfun.so:science/xcfun
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}h5py>=2.7:science/py-h5py@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.13:math/py-numpy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}scipy>=1.6.0:science/py-scipy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}setuptools>0:devel/py-setuptools@${PY_FLAVOR}
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USES= fortran blaslapack:openblas compiler:c++11-lang gmake python
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USE_PYTHON= distutils autoplist pytest
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USE_GITHUB= yes
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POST_PLIST= fix-plist
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TEST_ENV= ${MAKE_ENV} \
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LD_LIBRARY_PATH= \
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PYTHONPATH=${FILESDIR}:${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
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TEST_WRKSRC= ${WRKSRC}/pyscf
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TEST_ARGS= --disable-plugin-autoload \
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--ignore=lib/vhf/test/test_nr_direct.py \
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--ignore=mcpdft/test/test_otfnal.py \
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--ignore=mcpdft/test/test_otpd.py \
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-c ${WRKSRC}/pytest.ini
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post-install:
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@${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/pyscf/lib/lib*.so
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fix-plist:
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@${REINPLACE_CMD} -e 's|.*pyscf_lib_placeholder.so$$||' ${TMPPLIST}
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post-test:
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@${ECHO} "==> simple test ..."
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@${SETENV} ${TEST_ENV} ${PYTHON_CMD} ${FILESDIR}/test.py
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# tests currently fail under the local aarch64 harness: pytest exits 255 with repeated "Too many args to microtask: 17!" during adc tests
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.include <bsd.port.mk>
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