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PORTNAME= abinit
DISTVERSION= 10.0.5
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Full-featured atomic-scale first-principles simulation software
WWW= https://www.abinit.org
LICENSE= GPLv3
LICENSE_FILE= ${WRKSRC}/COPYING
ONLY_FOR_ARCHS= amd64 powerpc64 powerpc64le
BUILD_DEPENDS= gm4:devel/m4 \
${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}pygments>=0:textproc/py-pygments@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}graphviz>0:graphics/py-graphviz@${PY_FLAVOR}
LIB_DEPENDS= libelpa.so:math/elpa \
libsz.so:science/libaec \
libxc.so:science/libxc \
libfftw3.so:math/fftw3 \
libhdf5.so:science/hdf5 \
libxml2.so:textproc/libxml2 \
libnetcdf.so:science/netcdf \
libxmlf90.so:textproc/xmlf90 \
libwannier.so:science/wannier90 \
libnetcdff.so:science/netcdf-fortran
RUN_DEPENDS= atompaw:science/atompaw
TEST_DEPENDS= bash:shells/bash \
${PYNUMPY} \
libyaml>0:textproc/libyaml
USES= autoreconf:build blaslapack:netlib fortran gmake gnome localbase:ldflags \
python shebangfix
USE_GITHUB= yes
USE_GNOME= libxml2
SHEBANG_FILES= config/scripts/* doc/tutorial/paral_bandpw_assets/abinit.sub.*
SHEBANG_GLOB= *.py *.sh
GNU_CONFIGURE= yes
CONFIGURE_ENV= H5CC="${LOCALBASE}/bin/h5cc" \
HDF5_CFLAGS="-I${LOCALBASE}/include" \
HDF5_LDFLAGS="-L${LOCALBASE}/lib -lhdf5" \
LINALG_FCFLAGS="-I${LOCALBASE}/include/elpa-2019.05.002/modules" \
LINALG_LIBS="${BLASLIB} ${LAPACKLIB} -lelpa" \
NETCDF_FORTRAN_FCFLAGS=-I${LOCALBASE}/include \
XMLF90_FCFLAGS=-I${LOCALBASE}/include \
WANNIER90_LIBS="${BLASLIB} ${LAPACKLIB} -lwannier"
CONFIGURE_ARGS= --with-fft --with-libxc --with-libxml2 --with-netcdf \
--with-netcdf-fortran --with-wannier90 --with-xmlf90
FCFLAGS+= -ffree-line-length-none
TEST_TARGET= tests_abirules tests_buildsys # Many tests print RuntimeError, https://github.com/abinit/abinit/issues/64
TEST_WRKSRC= ${WRKSRC}/abichecks
PORTDOCS= *
BINARY_ALIAS= git=false
OPTIONS_DEFINE= DOCS OPENMP OPENMPI
OPTIONS_DEFAULT= OPENMP OPENMPI
OPENMP_CONFIGURE_ENABLE= openmp
OPENMP_LDFLAGS= -lomp
OPENMPI_CONFIGURE_WITH= mpi=yes
# BROKEN with MPICH4: see <https://github.com/abinit/abinit/issues/61>
# To set back to mpich when this issue will be fixed.
OPENMPI_USES= mpi:openmpi
# fftw3 not enabled because libfftw3_mpi is required but not packaged
OPENMPI_VARS= FCFLAGS+="`pkg-config --cflags ompi-fort`"
OPENMPI_CONFIGURE_ENV= CC_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \
CXX_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \
FC_LDFLAGS="${MPI_LIBS} ${LDFLAGS}" \
CFLAGS="${MPI_CFLAGS} ${CFLAGS} ${CFLAGS_F2018}" \
MPI_CPPFLAGS="${MPI_CFLAGS}" \
MPI_FCFLAGS="`pkg-config --cflags ompi-fort`" \
MPI_LIBS="${MPI_LIBS}" \
MPI_LDFLAGS="${MPI_LIBS}"
# When OpenMPI is enabled, put its related variables 1st to avoid conflicts with MPICH
OPENMPI_CONFIGURE_ENV_OFF= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" \
FC_LDFLAGS="${LDFLAGS}" CFLAGS="${CFLAGS}"
.if defined(WITH_LEVMAR)
# --with-levmar seems deprecated
LIB_DEPENDS+= liblevmar.so:math/levmar
CONFIGURE_ENV+= LEVMAR_LIBS="-llevmar ${BLASLIB} ${LAPACKLIB}"
CONFIGURE_ARGS+= --with-levmar
.endif
.include <bsd.port.pre.mk>
.if ${GCC_DEFAULT} >= 10
FCFLAGS+= -fallow-argument-mismatch # see https://github.com/abinit/abinit/issues/41
.endif
pre-configure:
(cd ${WRKSRC} && ./autogen.sh)
post-install-DOCS-on:
${REINPLACE_CMD} -e 's|/usr/bin/env python|${PYTHON_CMD}|' \
${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py
${RM} ${WRKSRC}/doc/tutorial/paral_moldyn_assets/diag_moldyn.py.bak
@${MKDIR} ${STAGEDIR}${DOCSDIR}
${CP} -R ${WRKSRC}/doc/tutorial ${STAGEDIR}${DOCSDIR}
pre-test:
${TOUCH} ${TEST_WRKSRC}/make.log
.include <bsd.port.post.mk>
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