Yuri Victorovich
137 lines
4.7 KiB
Makefile
137 lines
4.7 KiB
Makefile
PORTNAME= abinit
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DISTVERSION= 10.8.1
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Full-featured atomic-scale first-principles simulation software
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WWW= https://www.abinit.org \
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https://github.com/abinit/abinit
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LICENSE= GPLv3
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LICENSE_FILE= ${WRKSRC}/COPYING
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ONLY_FOR_ARCHS= amd64 powerpc64 powerpc64le
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BUILD_DEPENDS= gm4:devel/m4 \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pygments>=0:textproc/py-pygments@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}graphviz>0:graphics/py-graphviz@${PY_FLAVOR}
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LIB_DEPENDS= libelpa.so:math/elpa \
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libsz.so:science/libaec \
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libxc.so:science/libxc \
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libfftw3.so:math/fftw3 \
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libfftw3f.so:math/fftw3-float \
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libhdf5.so:science/hdf5 \
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libnetcdf.so:science/netcdf \
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libxmlf90.so:textproc/xmlf90 \
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libwannier.so:science/wannier90 \
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libnetcdff.so:science/netcdf-fortran
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RUN_DEPENDS= atompaw:science/atompaw
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TEST_DEPENDS= bash:shells/bash \
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${PYTHON_PKGNAMEPREFIX}numpy>=1.16:math/py-numpy@${PY_FLAVOR} \
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libyaml>0:textproc/libyaml
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USES= autoreconf:build blaslapack:netlib fortran gmake gnome localbase:ldflags \
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python shebangfix
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USE_GITHUB= yes
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USE_GNOME= libxml2
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SHEBANG_FILES= config/scripts/* doc/tutorial/paral_bandpw_assets/abinit.sub.*
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SHEBANG_GLOB= *.py *.sh
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GNU_CONFIGURE= yes
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CONFIGURE_ENV= H5CC="${LOCALBASE}/bin/h5cc" \
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HDF5_CFLAGS="-I${LOCALBASE}/include" \
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HDF5_LDFLAGS="-L${LOCALBASE}/lib -lhdf5" \
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LINALG_FCFLAGS="-I${LOCALBASE}/include/elpa-2019.05.002/modules" \
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LINALG_LIBS="${BLASLIB} ${LAPACKLIB} -lelpa" \
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NETCDF_FORTRAN_FCFLAGS=-I${LOCALBASE}/include \
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XMLF90_FCFLAGS=-I${LOCALBASE}/include/xmlf90 \
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WANNIER90_LIBS="${BLASLIB} ${LAPACKLIB} -lwannier"
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CONFIGURE_ARGS= --with-fft --with-libxc --with-libxml2 --with-netcdf \
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--with-netcdf-fortran --with-wannier90 --with-xmlf90
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FCFLAGS+= -ffree-line-length-none
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TEST_TARGET= tests_abirules tests_buildsys # Many tests print RuntimeError, https://github.com/abinit/abinit/issues/64
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TEST_WRKSRC= ${WRKSRC}/abichecks
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PORTDOCS= *
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BINARY_ALIAS= git=false \
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gfortran=gfortran${GCC_DEFAULT} # for tests
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OPTIONS_DEFINE= DOCS OPENMP
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OPTIONS_DEFAULT= MPICH
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OPTIONS_RADIO= MPIX
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OPTIONS_RADIO_MPIX= NOMPI MPICH OPENMPI
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OPENMP_CONFIGURE_ENABLE= openmp
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OPENMP_LDFLAGS= -lomp
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MIX_DESC= MPI options
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NOMPI_DESC= Do not use MPI
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NOMPI_CONFIGURE_ON= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" \
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FC_LDFLAGS="${LDFLAGS}" CFLAGS="${CFLAGS}"
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OPENMPI_USES= mpi:openmpi
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OPENMPI_CONFIGURE_ON= mpi=yes
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OPENMPI_VARS= FCFLAGS+="`pkg-config --cflags ompi-fort`" \
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CFLAGS+="${MPI_CFLAGS}" \
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LDFLAGS+="${MPI_LDFLAGS}"
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OPENMPI_CONFIGURE_ENV= ${MPIX_CONFIGURE_ENV} \
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MPI_FCFLAGS="`pkg-config --cflags ompi-fort`"
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MPICH_USES= mpi:mpich
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MPICH_CONFIGURE_ON= mpi=yes
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MPICH_VARS= FFLAGS+=-I${LOCALBASE}/include FCFLAGS+=-I${LOCALBASE}/include \
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CONFIGURE_ENV+=MPI_LIBS="`pkg-config --libs mpich` -lmpifort" \
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CONFIGURE_ENV+MPI_LDFLAGS="`pkg-config --libs mpich` -lmpifort"
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MPICH_CONFIGURE_ENV= ${MPIX_CONFIGURE_ENV}
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MPIX_CONFIGURE_ENV= CC_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \
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CXX_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \
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FC_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \
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CFLAGS="${MPI_CFLAGS} ${CFLAGS} ${CFLAGS_F2018}" \
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MPI_CPPFLAGS="${MPI_CFLAGS}" \
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MPI_LIBS="${MPI_LIBS}" \
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MPI_LDFLAGS="${MPI_LIBS}"
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# When OpenMPI is enabled, put its related variables 1st to avoid conflicts with MPICH
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.if defined(WITH_LEVMAR)
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# --with-levmar seems deprecated
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LIB_DEPENDS+= liblevmar.so:math/levmar
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CONFIGURE_ENV+= LEVMAR_LIBS="-llevmar ${BLASLIB} ${LAPACKLIB}"
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CONFIGURE_ARGS+= --with-levmar
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.endif
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.include <bsd.port.pre.mk>
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.if ${GCC_DEFAULT} >= 10
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FCFLAGS+= -fallow-argument-mismatch # see https://github.com/abinit/abinit/issues/41
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.endif
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pre-configure: # version lines below are workaround for https://github.com/abinit/abinit/issues/75
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@cd ${WRKSRC} && \
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${ECHO} ${PORTVERSION} > .version && \
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${ECHO} ${PORTVERSION} > .tarball-version && \
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./autogen.sh
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post-install-DOCS-on:
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${REINPLACE_CMD} -e 's|/usr/bin/env python|${PYTHON_CMD}|' \
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${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py
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${RM} ${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py.bak
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@${MKDIR} ${STAGEDIR}${DOCSDIR}
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${CP} -R ${WRKSRC}/doc/tutorial ${STAGEDIR}${DOCSDIR}
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pre-test:
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${TOUCH} ${TEST_WRKSRC}/make.log
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test-long: # run all examples from tutorial/Input
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@cd ${WRKSRC}/tests/tutorial/Input && \
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for abi in `${LS} *.abi`; do \
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${ECHO} "===> Running example $$abi" && \
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${SETENV} PATH=${STAGEDIR}${PREFIX}/bin:${PATH} ABI_PSPDIR=${WRKSRC}/tests/Psps_for_tests abinit $$abi; \
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done
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# fftw3 not enabled because libfftw3_mpi is required but not packaged
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.include <bsd.port.post.mk>
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