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# Created by: batman <batman@udel.edu>
# $FreeBSD$
PORTNAME= mpqc
PORTVERSION= 2.3.1
PORTREVISION= 40
CATEGORIES= science parallel
MASTER_SITES= SF
MAINTAINER= yuri@FreeBSD.org
COMMENT= Massively Parallel Quantum Chemistry Program
LICENSE= GPLv2
LICENSE_FILE= ${WRKSRC}/COPYING
BROKEN_aarch64= fails to compile: lapack.h:2:10: 'chemistry/qc/mbptr12/f77sym.h' file not found
LIB_DEPENDS= libint.so:science/libint
RUN_DEPENDS= wish:x11-toolkits/tk-wrapper
CONFLICTS_BUILD= ga # devel/ga: it links to libarmci.so, has HAVE_ARMCI defined, and hits some bug
USES= fortran gmake libtool localbase perl5 shebangfix tar:bzip2
GNU_CONFIGURE= yes
CONFIGURE_ARGS= --enable-production \
--enable-shared \
--with-cc-optflags="${CFLAGS}" \
--with-cxx-optflags="${CXXFLAGS}" \
--with-sc-datadir=${DATADIR}
ALL_TARGET= default
INSTALL_TARGET= install install_devel
DESTDIRNAME= installroot
SHEBANG_FILES= src/bin/mpqc/ccarunproc src/bin/mpqc/mpqcrunproc
USE_LDCONFIG= yes
USE_CXXSTD= c++98 # workaround https://github.com/ValeevGroup/mpqc/issues/57
OPTIONS_DEFINE= ATLAS DOXYGEN EXAMPLES ICC MPI OPTIFLAGS
OPTIONS_DEFAULT= DOXYGEN MPI
OPTIONS_SUB= yes
ICC_DESC= Build with ICC compiler instead
ATLAS_DESC= Link with ATLAS instead of BLAS
OPTIFLAGS_DESC= Build with optimized flags
ATLAS_USES= blaslapack:atlas
ATLAS_USES_OFF= blaslapack:netlib
DOXYGEN_CONFIGURE_ENABLE= doxygen-man
DOXYGEN_BUILD_DEPENDS= doxygen:devel/doxygen \
dot:graphics/graphviz
ICC_BUILD_DEPENDS= ${LOCALBASE}/intel_cc_80/bin/icc:lang/icc
MPI_CONFIGURE_ENABLE= parallel
MPI_LIB_DEPENDS= libmpich.so:net/mpich2
MPI_LDFLAGS= -lmpich # build fails to supply libmpich.so to link
OPTIFLAGS_CFLAGS= -ffast-math
OPTIFLAGS_CXXFLAGS= -ffast-math
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MICC}
CC= ${LOCALBASE}/intel_cc_80/bin/icc
CXX= ${LOCALBASE}/intel_cc_80/bin/icpc
CFLAGS= -O3 -tpp7 -xMKW -Vaxlib
CXXFLAGS= -O3 -tpp7 -xMKW -Vaxlib
LIBS+= -lsvml
.endif
post-patch:
@${REINPLACE_CMD} \
-e 's/-lblas/${BLASLIB}/' -e 's/-llapack/${LAPACKLIB}/' \
-e 's/pthread_join(0,0)/pthread_create(0,0,0,0)/' \
-e 's|/usr/bin/wish|${LOCALBASE}/bin/wish|' \
${WRKSRC}/configure
post-configure: # workaround: https://github.com/ValeevGroup/mpqc/issues/56
@${REINPLACE_CMD} -e ' \
s|/\* #undef USING_NAMESPACE_STD \*/|#define USING_NAMESPACE_STD 1|; \
s|/\* #undef HAVE_SGETN \*/|#define HAVE_SGETN 1|' \
${WRKSRC}/src/lib/scconfig.h
do-build-DOXYGEN-on:
@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS})
${RM} ${WRKSRC}/doc/man/man1/_* ${WRKSRC}/doc/man/man3/_*
do-install-DOXYGEN-on:
@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
install install_man)
${MV} ${STAGEDIR}${PREFIX}/html ${STAGEDIR}${DOCSDIR}
do-install-EXAMPLES-on:
@(cd ${WRKSRC}/doc && ${SETENV} ${MAKE_ENV} ${MAKE_CMD} ${MAKE_ARGS} \
install_samples)
${MV} ${STAGEDIR}${PREFIX}/examples/mp2 ${STAGEDIR}${EXAMPLESDIR}
${RMDIR} ${STAGEDIR}${PREFIX}/examples
post-install:
(cd ${STAGEDIR}${PREFIX}/bin && ${STRIP_CMD} scpr molrender mpqc scls)
${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/*.so
validate:
(cd ${WRKSRC}/src/bin/mpqc/validate && \
${MAKE_CMD} check0 && \
${MAKE_CMD} check0_run && \
${MAKE_CMD} check0_chk)
.include <bsd.port.mk>
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