122 lines
4.1 KiB
Makefile
122 lines
4.1 KiB
Makefile
PORTNAME= cp2k
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DISTVERSIONPREFIX= v
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DISTVERSION= 2022.2
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Quantum chemistry and solid state physics software package
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WWW= https://www.cp2k.org/
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LICENSE= GPLv2+
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LICENSE_FILE= ${WRKSRC}/LICENSE
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.if !exists(/usr/include/omp.h)
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BROKEN= requires OpenMP support that is missing on this architecture
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.endif
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BUILD_DEPENDS= fypp:devel/py-fypp@${PY_FLAVOR}
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LIB_DEPENDS= libblas.so:math/blas \
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libfftw3.so:math/fftw3 \
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liblapack.so:math/lapack
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RUN_DEPENDS= cp2k-data>0:science/cp2k-data
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TEST_DEPENDS= bash:shells/bash
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USES= fortran gmake localbase:ldflags python:build shebangfix tar:bz2
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USE_GITHUB= yes
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GH_TUPLE= cp2k:dbcsr:c134996:cp2k_dbcsr/exts/dbcsr \
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pseewald:fprettify:71781aa:pseewald_fprettify/tools/prettify/fprettify
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SHEBANG_FILES= tools/regtesting/do_regtest
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GCC_VERSION= ${GCC_DEFAULT} # ${_USE_GCC}
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MAKE_ARGS= XARCH=FreeBSD-gfortran VERSION=${VERSION} FC=gfortran${GCC_VERSION} CC=${CC} LD=gfortran${GCC_VERSION} \
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DATA_DIR=${DATADIR}
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BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} make=${GMAKE} # make - only for tests
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OPTIONS_DEFINE= LIBINT
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OPTIONS_SINGLE= MULTIPROCESSING
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OPTIONS_SINGLE_MULTIPROCESSING= SERIAL OPENMP MPI OPENMP_MPI # for the complete list see https://github.com/cp2k/cp2k/blob/master/INSTALL.md
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OPTIONS_DEFAULT= LIBINT OPENMP
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MULTIPROCESSING_DESC= Multiprocessing
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LIBINT_DESC= Use libint to evaluate integrals
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LIBINT_LIB_DEPENDS= libint.so:science/libint
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SERIAL_DESC= Single core (no multiprocessing)
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SERIAL_VARS= VERSION=sopt EFFECTIVE_VERSION=ssmp # now is a flavor of ssmp with NUM_THEADS=1
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SERIAL_CFLAGS= ${OPENMP_CFLAGS}
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SERIAL_CXXFLAGS= ${OPENMP_CXXFLAGS}
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SERIAL_LDFLAGS= ${OPENMP_LDFLAGS}
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SERIAL_PLIST_FILES= ${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks
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OPENMP_VARS= VERSION=ssmp EFFECTIVE_VERSION=ssmp
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OPENMP_CFLAGS= -fopenmp
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OPENMP_CXXFLAGS= -fopenmp
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OPENMP_LDFLAGS= /usr/lib/libgomp.so
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MPI_VARS= VERSION=popt EFFECTIVE_VERSION=psmp # now is a flavor of psmp with NUM_THEADS=1
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MPI_LIB_DEPENDS= libmpich.so:net/mpich \
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libscalapack.so:math/scalapack
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MPI_LDFLAGS= -lmpifort
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MPI_PLIST_FILES= ${EXECUTABLES_CORE:C/(.*)/bin\/\1.${VERSION}/} # symlinks
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MPI_BROKEN= https://github.com/cp2k/cp2k/issues/2128
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OPENMP_MPI_DESC= Enable both OpenMP and MPI
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OPENMP_MPI_VARS= VERSION=psmp EFFECTIVE_VERSION=psmp
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OPENMP_MPI_CFLAGS= ${OPENMP_CFLAGS}
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OPENMP_MPI_CXXFLAGS= ${OPENMP_CXXFLAGS}
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OPENMP_MPI_LDFLAGS= ${OPENMP_LDFLAGS}
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OPENMP_MPI_LIB_DEPENDS= ${MPI_LIB_DEPENDS}
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OPENMP_MPI_LDFLAGS= ${MPI_LDFLAGS}
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OPENMP_MPI_BROKEN= https://github.com/cp2k/cp2k/issues/2128
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EXECUTABLES_CORE= cp2k cp2k_shell
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EXECUTABLES_EXTRA= dumpdcd graph grid_miniapp xyz2dcd
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EXECUTABLES= ${EXECUTABLES_CORE} ${EXECUTABLES_EXTRA}
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PLIST_FILES= ${EXECUTABLES:C/(.*)/bin\/\1.${EFFECTIVE_VERSION}/}
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.include <bsd.port.options.mk>
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.if ${PORT_OPTIONS:MOPENMP} || ${PORT_OPTIONS:MOPENMP_MPI}
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pre-configure:
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@if [ ! -e ${LOCALBASE}/lib/libfftw3_omp.so ] ; then \
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${ECHO_MSG} "The OPENMP and OPENMP_MPI options require math/fftw3" ; \
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${ECHO_MSG} "to be built and installed with the OPENMP option ON" ; \
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exit 1; \
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fi
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.endif
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post-patch:
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@${REINPLACE_CMD} -i '' 's|LIBS.*=.*|& ${LDFLAGS}|; s|^FCFLAGS.*=.*|& -I${LOCALBASE}/include|; s| -march=native||' ${WRKSRC}/arch/FreeBSD-*
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xpre-build:
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@${ECHO} ${PORTVERSION} > ${WRKSRC}/REVISION
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do-install:
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.for e in ${EXECUTABLES}
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${INSTALL_PROGRAM} ${WRKSRC}/exe/*/${e}.${EFFECTIVE_VERSION} ${STAGEDIR}${PREFIX}/bin
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.endfor
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do-install-SERIAL-on:
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.for e in ${EXECUTABLES_CORE}
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cd ${STAGEDIR}${PREFIX}/bin && ${LN} -s ${e}.${EFFECTIVE_VERSION} ${e}.${VERSION}
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.endfor
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do-test: # fails to run: some Linux-only commands are present, also /usr/local/bin/ar: invalid option -- /
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@cd ${WRKSRC} && \
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${TOUCH} arch/local.${EFFECTIVE_VERSION} && \
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${SETENV} ${MAKE_ENV} ./tools/regtesting/do_regtest -maxtasks 8
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.include <bsd.port.pre.mk>
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. if ${GCC_DEFAULT} >= 10 # only needed when MPI is on, but flags aren't passed into DBCSR sub-project, see https://github.com/cp2k/cp2k/issues/2128
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FCFLAGS+= -fallow-argument-mismatch
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. endif
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# build instructions: https://github.com/cp2k/cp2k/blob/master/INSTALL.md
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.include <bsd.port.post.mk>
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