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PORTNAME= tinker
DISTVERSION= 8.11.2
PORTREVISION= 1
CATEGORIES= science
MASTER_SITES= https://dasher.wustl.edu/tinker/downloads/
MAINTAINER= yuri@FreeBSD.org
COMMENT= General purpose molecular modelling package
WWW= https://dasher.wustl.edu/tinker/
LICENSE= TINKER
LICENSE_NAME= TINKER license agreement
LICENSE_FILE= ${WRKSRC}/doc/license.pdf
LICENSE_PERMS= auto-accept # internal academic purposes only, no commercial use
LIB_DEPENDS= libfftw3.so:math/fftw3
USES= fortran gmake
WRKSRC= ${WRKDIR}/${PORTNAME}
BUILD_WRKSRC= ${WRKSRC}/source
INSTALL_WRKSRC= ${WRKSRC}/source
MAKE_ENV= HAVE_G2C=yes
MAKE_ARGS= RANLIB=ranlib BINDIR=${STAGEDIR}${PREFIX}/bin LIBS="${LOCALBASE}/lib/libfftw3.a ${LOCALBASE}/lib/libfftw3_threads.a"
MAKEFILE= ${WRKSRC}/make/Makefile
EXTRACT_AFTER_ARGS=--exclude fftw --exclude windows --exclude macosx
SUB_FILES= pkg-message
BINARY_ALIAS= gfortran=gfortran${GCC_DEFAULT}
OPTIONS_DEFINE= NATIVE OPTIMIZED_FFLAGS DOCS EXAMPLES
OPTIONS_DEFINE_amd64= SIMD
OPTIONS_DEFINE_i386= SIMD
NATIVE_MAKE_ARGS= PORT_SIMD_FLAGS+="-march=native"
OPTIMIZED_FFLAGS_DESC= Fortran compilation optimizations
SIMD_MAKE_ARGS= PORT_SIMD_FLAGS+="-msse -msse2 -mssse3"
PORTDOCS= *
PORTEXAMPLES= *
.include <bsd.port.options.mk>
.if ${PORT_OPTIONS:MOPTIMIZED_FFLAGS}
FFLAGS+= -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations
.if (${ARCH} == "i386")
FFLAGS+= -mfancy-math-387 -malign-double
.endif # i386
.endif # OPTIMIZED_FFLAGS
post-extract:
@${RM} ${BUILD_WRKSRC}/*.c
@${RM} ${WRKSRC}/other/eopbend.orig
# remove bundled linux libraries
@${RM} ${WRKSRC}/lib/linux/*
post-patch:
@${REINPLACE_CMD} -i '' 's|\.\./bin/|${STAGEDIR}${PREFIX}/bin/|' ${BUILD_WRKSRC}/../bench/bench*.run
post-install:
@${MKDIR} ${STAGEDIR}${DATADIR}
@${MKDIR} ${STAGEDIR}${DATADIR}/params
cd ${WRKSRC}/params && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/params
@${MKDIR} ${STAGEDIR}${DATADIR}/test
cd ${WRKSRC}/test && ${INSTALL_DATA} * ${STAGEDIR}${DATADIR}/test
post-install-DOCS-on:
@${MKDIR} ${STAGEDIR}${DOCSDIR}
cd ${WRKSRC}/doc && ${INSTALL_DATA} 0README *.pdf ${STAGEDIR}${DOCSDIR}
post-install-EXAMPLES-on:
@${MKDIR} ${STAGEDIR}${EXAMPLESDIR}
cd ${WRKSRC}/example && ${INSTALL_DATA} \
0README *.make *.dyn *.int *.frac *.key *.seq *.pdb *.xyz \
${STAGEDIR}${EXAMPLESDIR}
do-test:
${RM} -r ${WRKSRC}/bin
${LN} -s ${STAGEDIR}${PREFIX}/bin ${WRKSRC}/bin
cd ${WRKSRC}/test && \
for test_run in *.run; do \
${ECHO} "Running test $${test_run} ..." && \
./$${test_run} && \
${ECHO} "Test $${test_run} suceeded"; \
done
benchmarks: stage
.for n in 1 2 3 4 5 6 7 8 9
@cd ${BUILD_WRKSRC}/../bench && ./bench${n}.run
.endfor
.include <bsd.port.mk>
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