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PORTNAME= erkale
DISTVERSION= g20220405
PORTREVISION= 3
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 <bsd.port.mk>