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70 lines
2.0 KiB
Makefile
70 lines
2.0 KiB
Makefile
PORTNAME= erkale
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DISTVERSION= g20220405
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PORTREVISION= 7
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Quantum chemistry program to solve the electronic structure of atoms
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WWW= https://github.com/susilehtola/erkale
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LICENSE= GPLv2
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LICENSE_FILE= ${WRKSRC}/COPYING
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BROKEN_i386= liberkale_omp.so.0.1.0: undefined reference to `__atomic_compare_exchange'
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BUILD_DEPENDS= armadillo>0:math/armadillo
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LIB_DEPENDS= libderiv.so:science/libint \
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libgsl.so:math/gsl \
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libhdf5.so:science/hdf5 \
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libint.so:science/libint \
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libsz.so:science/libaec \
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libxc.so:science/libxc
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RUN_DEPENDS= ${LOCALBASE}/share/erkale/basis/6-21G.gbs:science/erkale-pseudopotentials
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FLAVORS= parallel serial
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FLAVOR?= ${FLAVORS:[1]}
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serial_PKGNAMESUFFIX= -serial
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USES= cmake:noninja compiler:c11 fortran pkgconfig
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USE_LDCONFIG= yes
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USE_GITHUB= yes
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GH_ACCOUNT= susilehtola
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GH_TAGNAME= f005a9ed588d7b6fcda54648db16523419308cbd
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TEST_TARGET= test
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CMAKE_ON= BUILD_SHARED_LIBS
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CMAKE_ARGS= -DERKALE_SYSTEM_LIBRARY=${DATADIR}/basis
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PLIST_SUB= SUFFIX="${SUFFIX}"
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.if ${FLAVOR} == serial
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CMAKE_OFF= USE_OPENMP
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.else # parallel
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CMAKE_ON+= USE_OPENMP
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SUFFIX= _omp
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.endif
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OPTIONS_SINGLE= LINALG
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OPTIONS_SINGLE_LINALG= NETLIB OPENBLAS
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OPTIONS_DEFAULT= OPENBLAS
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LINALG_DESC= Linear algebra library
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NETLIB_USES= blaslapack:netlib
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NETLIB_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-llapack -DBLAS_LIBRARIES:STRING=-lblas
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NETLIB_LDFLAGS= ${LOCALBASE}/lib/libcblas.so ${LOCALBASE}/lib/liblapack.so ${LOCALBASE}/lib/libblas.so
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NETLIB_LIB_DEPENDS= libcblas.so:math/cblas
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NETLIB_BROKEN= choosing NETLIB causes a conflict: openblas-0.3.7_3,1 conflicts with cblas-1.0_12 on /usr/local/include/cblas.h
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OPENBLAS_USES= blaslapack:openblas
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OPENBLAS_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-lopenblas -DBLAS_LIBRARIES:STRING=-lopenblas
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.if ${FLAVOR} == parallel
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post-install:
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@${MV} ${STAGEDIR}${PREFIX}/include/erkale ${STAGEDIR}${PREFIX}/include/erkale${SUFFIX}
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@${MV} ${STAGEDIR}${PREFIX}/bin/erkale_bastool ${STAGEDIR}${PREFIX}/bin/erkale_bastool${SUFFIX}
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.endif
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.include <bsd.port.mk>
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