mirror of
https://git.FreeBSD.org/ports.git
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115 lines
3.4 KiB
Makefile
115 lines
3.4 KiB
Makefile
PORTNAME= mpqc
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PORTVERSION= 2.3.1
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PORTREVISION= 51
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CATEGORIES= science parallel
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MASTER_SITES= SF
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Massively Parallel Quantum Chemistry Program
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WWW= https://mpqc.org/
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LICENSE= GPLv2
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LICENSE_FILE= ${WRKSRC}/COPYING
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BUILD_DEPENDS= dot:graphics/graphviz
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LIB_DEPENDS= libint.so:science/libint
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RUN_DEPENDS= wish:x11-toolkits/tk-wrapper \
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dot:graphics/graphviz
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USES= fortran gmake libtool localbase perl5 shebangfix tar:bzip2
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CONFLICTS_BUILD= ga # devel/ga: it links to libarmci.so, has HAVE_ARMCI defined, and hits some bug
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GNU_CONFIGURE= yes
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CONFIGURE_ARGS= --enable-production \
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--enable-shared \
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--with-cc-optflags="${CFLAGS}" \
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--with-cxx-optflags="${CXXFLAGS}" \
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--with-sc-datadir=${DATADIR}
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ALL_TARGET= default
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INSTALL_TARGET= install install_devel
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DESTDIRNAME= installroot
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SHEBANG_FILES= src/bin/mpqc/ccarunproc src/bin/mpqc/mpqcrunproc
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USE_LDCONFIG= yes
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USE_CXXSTD= c++98 # workaround https://github.com/ValeevGroup/mpqc/issues/57
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OPTIONS_DEFINE= ATLAS DOXYGEN EXAMPLES ICC MPI OPTIFLAGS
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OPTIONS_DEFAULT= DOXYGEN MPI
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OPTIONS_SUB= yes
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ICC_DESC= Build with ICC compiler instead
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ATLAS_DESC= Link with ATLAS instead of BLAS
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OPTIFLAGS_DESC= Build with optimized flags
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ATLAS_USES= blaslapack:atlas
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ATLAS_USES_OFF= blaslapack:netlib
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DOXYGEN_CONFIGURE_ENABLE= doxygen-man
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DOXYGEN_BUILD_DEPENDS= doxygen:devel/doxygen \
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dot:graphics/graphviz
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DOXYGEN_USES= tex
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DOXYGEN_USE= TEX=base,dvipsk,pdftex
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ICC_BUILD_DEPENDS= ${LOCALBASE}/intel_cc_80/bin/icc:lang/icc
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MPI_CONFIGURE_ENABLE= parallel
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MPI_LIB_DEPENDS= libmpich.so:net/mpich
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MPI_LDFLAGS= -lmpich # build fails to supply libmpich.so to link
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OPTIFLAGS_CFLAGS= -ffast-math
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OPTIFLAGS_CXXFLAGS= -ffast-math
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.include <bsd.port.options.mk>
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.if ${PORT_OPTIONS:MICC}
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CC= ${LOCALBASE}/intel_cc_80/bin/icc
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CXX= ${LOCALBASE}/intel_cc_80/bin/icpc
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CFLAGS= -O3 -tpp7 -xMKW -Vaxlib
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CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib
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LIBS+= -lsvml
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.endif
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post-patch:
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@${REINPLACE_CMD} \
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-e 's/-lblas/${BLASLIB}/' -e 's/-llapack/${LAPACKLIB}/' \
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-e 's/pthread_join(0,0)/pthread_create(0,0,0,0)/' \
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-e 's|/usr/bin/wish|${LOCALBASE}/bin/wish|' \
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${WRKSRC}/configure
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@${REINPLACE_CMD} \
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's|#include <chemistry/qc/mbptr12/f77sym.h>|#include <${WRKSRC}/src/lib/chemistry/qc/mbptr12/f77sym.h>|' \
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${WRKSRC}/src/lib/chemistry/qc/mbptr12/blas.h \
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${WRKSRC}/src/lib/chemistry/qc/mbptr12/lapack.h
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post-configure: # workaround: https://github.com/ValeevGroup/mpqc/issues/56
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@${REINPLACE_CMD} -e ' \
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s|/\* #undef USING_NAMESPACE_STD \*/|#define USING_NAMESPACE_STD 1|; \
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s|/\* #undef HAVE_SGETN \*/|#define HAVE_SGETN 1|' \
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${WRKSRC}/src/lib/scconfig.h
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do-build-DOXYGEN-on:
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@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS})
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${RM} ${WRKSRC}/doc/man/man1/_* ${WRKSRC}/doc/man/man3/_*
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do-install-DOXYGEN-on:
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@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
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install install_man)
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${MV} ${STAGEDIR}${PREFIX}/html ${STAGEDIR}${DOCSDIR}
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do-install-EXAMPLES-on:
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@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
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install_samples)
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${MV} ${STAGEDIR}${PREFIX}/examples/mp2 ${STAGEDIR}${EXAMPLESDIR}
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${RMDIR} ${STAGEDIR}${PREFIX}/examples
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post-install:
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(cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls)
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${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so
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validate:
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(cd ${WRKSRC}/src/bin/mpqc/validate && \
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${MAKE_CMD} check0 && \
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${MAKE_CMD} check0_run && \
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${MAKE_CMD} check0_chk)
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.include <bsd.port.mk>
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