PORTNAME= erkale DISTVERSION= g20220405 PORTREVISION= 7 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Quantum chemistry program to solve the electronic structure of atoms WWW= https://github.com/susilehtola/erkale LICENSE= GPLv2 LICENSE_FILE= ${WRKSRC}/COPYING BROKEN_i386= liberkale_omp.so.0.1.0: undefined reference to `__atomic_compare_exchange' BUILD_DEPENDS= armadillo>0:math/armadillo LIB_DEPENDS= libderiv.so:science/libint \ libgsl.so:math/gsl \ libhdf5.so:science/hdf5 \ libint.so:science/libint \ libsz.so:science/libaec \ libxc.so:science/libxc RUN_DEPENDS= ${LOCALBASE}/share/erkale/basis/6-21G.gbs:science/erkale-pseudopotentials FLAVORS= parallel serial FLAVOR?= ${FLAVORS:[1]} serial_PKGNAMESUFFIX= -serial USES= cmake:noninja compiler:c11 fortran pkgconfig USE_LDCONFIG= yes USE_GITHUB= yes GH_ACCOUNT= susilehtola GH_TAGNAME= f005a9ed588d7b6fcda54648db16523419308cbd TEST_TARGET= test CMAKE_ON= BUILD_SHARED_LIBS CMAKE_ARGS= -DERKALE_SYSTEM_LIBRARY=${DATADIR}/basis PLIST_SUB= SUFFIX="${SUFFIX}" .if ${FLAVOR} == serial CMAKE_OFF= USE_OPENMP .else # parallel CMAKE_ON+= USE_OPENMP SUFFIX= _omp .endif OPTIONS_SINGLE= LINALG OPTIONS_SINGLE_LINALG= NETLIB OPENBLAS OPTIONS_DEFAULT= OPENBLAS LINALG_DESC= Linear algebra library NETLIB_USES= blaslapack:netlib NETLIB_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-llapack -DBLAS_LIBRARIES:STRING=-lblas NETLIB_LDFLAGS= ${LOCALBASE}/lib/libcblas.so ${LOCALBASE}/lib/liblapack.so ${LOCALBASE}/lib/libblas.so NETLIB_LIB_DEPENDS= libcblas.so:math/cblas NETLIB_BROKEN= choosing NETLIB causes a conflict: openblas-0.3.7_3,1 conflicts with cblas-1.0_12 on /usr/local/include/cblas.h OPENBLAS_USES= blaslapack:openblas OPENBLAS_CMAKE_ON= -DLAPACK_LIBRARIES:STRING=-lopenblas -DBLAS_LIBRARIES:STRING=-lopenblas .if ${FLAVOR} == parallel post-install: @${MV} ${STAGEDIR}${PREFIX}/include/erkale ${STAGEDIR}${PREFIX}/include/erkale${SUFFIX} @${MV} ${STAGEDIR}${PREFIX}/bin/erkale_bastool ${STAGEDIR}${PREFIX}/bin/erkale_bastool${SUFFIX} .endif .include