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# $FreeBSD$
PORTNAME= openmx
DISTVERSION= 3.8.5 # the 18June12 patch upgrades 3.8 -> 3.8.5
PORTREVISION= 4
CATEGORIES= science
MASTER_SITES= http://www.openmx-square.org/ \
http://www.openmx-square.org/bugfixed/18June12/:patch
DISTFILES= ${PORTNAME}${DISTVERSION:R}${EXTRACT_SUFX} \
patch${DISTVERSION}${EXTRACT_SUFX}:patch # this patch isn't a patch, but a set of file updates
DIST_SUBDIR= ${PORTNAME}
EXTRACT_ONLY= ${PORTNAME}${DISTVERSION:R}${EXTRACT_SUFX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Nanoscale material simulations using density functional theories (DFT)
LICENSE= GPLv2
BROKEN_i386= undefined reference to `__atomic_load', see bug#229605 and https://reviews.llvm.org/D42154
DEPRECATED= Depends on expiring devel/openmp
EXPIRATION_DATE= 2019-12-31
LIB_DEPENDS= libblas.so:math/blas \
libfftw3.so:math/fftw3 \
liblapack.so:math/lapack \
libmpich.so:net/mpich \
libiomp5.so:devel/openmp
USES= dos2unix fortran gmake localbase:ldflags
DOS2UNIX_FILES= openmx_common.h
USE_CXXSTD= c++11
MAKEFILE= makefile
WRKSRC= ${WRKDIR}/${PORTNAME}${DISTVERSION:R}
CFLAGS+= -Dkcomp
LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgcc_s.so ${LOCALBASE}/lib/libmpifort.so
WRKSRC_SUBDIR= source
MAKE_ENV= MPICH_CC=${CC}
MAKE_ARGS+= CFLAGS="${CFLAGS}" FFLAGS="${FFLAGS}" LDFLAGS="${LDFLAGS}" GCC_LIB=${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so
BINARY_ALIAS= gcc=${CXX} gcc7=${CXX}
UTIL_PROGS= DosMain jx analysis_example esp polB bandgnu13 bin2txt cube2xsf intensity_map md2axsf
PLIST_FILES= bin/${PORTNAME} ${UTIL_PROGS:C/^/bin\//}
OPTIONS_DEFINE_amd64= SIMD
OPTIONS_DEFINE_i386= SIMD
OPTIONS_DEFAULT_amd64= SIMD
OPTIONS_DEFAULT_i386= SIMD
SIMD_CFLAGS= -msse -msse2 -mfpmath=sse
SIMD_CFLAGS_OFF= -Dnosse
CFLAGS+= ${ARCH:S/amd64//:S/i386//:S/${ARCH}/-Dnosse/}
pre-patch: # overlay files before patching
@cd ${WRKSRC} && ${TAR} xzf ${DISTDIR}/${DIST_SUBDIR}/patch${DISTVERSION}${EXTRACT_SUFX}
post-patch:
@cd ${WRKSRC} && ${REINPLACE_CMD} 's|DFT_DATA_PATH|"${DATADIR}/DFT_DATA13"|' Input_std.c check_lead.c SetPara_DFT.c OutData.c OutData_Binary.c
post-install:
.for u in ${UTIL_PROGS}
${INSTALL_PROGRAM} ${WRKSRC}/${u} ${STAGEDIR}${PREFIX}/bin
.endfor
cd ${WRKSRC}/.. && ${COPYTREE_SHARE} DFT_DATA13 ${STAGEDIR}${DATADIR}
# autoplist for potentials: about 500 files in DATADIR
@cd ${STAGEDIR}${PREFIX} && \
${FIND} ${DATADIR:S/^${PREFIX}\///} -type f >> ${TMPPLIST}
.include <bsd.port.mk>
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