Max Brazhnikov
45 lines
1.5 KiB
Makefile
45 lines
1.5 KiB
Makefile
PORTNAME= gpaw
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DISTVERSION= 25.7.0
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CATEGORIES= science python
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MASTER_SITES= PYPI
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= DFT and beyond within the projector-augmented wave method in chemistry
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WWW= https://wiki.fysik.dtu.dk/gpaw/ \
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https://gitlab.com/gpaw/gpaw
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BROKEN= fails to build with NumPy 2.x
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LICENSE= GPLv3+
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LICENSE_FILE= ${WRKSRC}/LICENSE
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BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR}
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LIB_DEPENDS= libblas.so:math/blas \
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libmpich.so:net/mpich \
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libopenblas.so:math/openblas \
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libxc.so:science/libxc
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
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gpaw-setups>0:science/gpaw-setups
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USES= gettext-runtime localbase python shebangfix
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USE_PYTHON= distutils concurrent autoplist
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SHEBANG_FILES= tools/*
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LDFLAGS= -lmpi # otherwise: ImportError: /usr/local/lib/python3.8/site-packages/_gpaw.cpython-38.so: Undefined symbol "MPI_Comm_rank"
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post-install:
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@${STRIP_CMD} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_gpaw*.so
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do-test: install # tests fail to run, see https://gitlab.com/gpaw/gpaw/-/issues/1273
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@${ECHO} "== Performing a test calculation on one CPU =="
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@gpaw test
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@${ECHO} "== Performing a test calculation on 8 CPUs =="
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@gpaw -P 8 test
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.include <bsd.port.mk>
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