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PORTNAME= qmcpack
DISTVERSIONPREFIX= v
DISTVERSION= 3.14.0
PORTREVISION= 2
CATEGORIES= science
MAINTAINER= yuri@FreeBSD.org
COMMENT= Many-body ab initio Quantum Monte Carlo code for quantum chemistry
LICENSE= BSD3CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE
BROKEN_i386= undefined reference to `__atomic_load'
LIB_DEPENDS= libboost_system.so:devel/boost-libs \
libfftw3.so:math/fftw3 \
libhdf5.so:science/hdf5 \
libmpich.so:net/mpich \
libopenblas.so:math/openblas \
libsz.so:science/szip
TEST_DEPENDS= bash:shells/bash
USES= cmake:testing compiler:c++17-lang fortran gnome localbase:ldflags pkgconfig python shebangfix
USE_GNOME= libxml2
USE_GITHUB= yes
GH_ACCOUNT= ${PORTNAME:tu}
SHEBANG_FILES= src/QMCTools/gpaw4qmcpack.py \
${NEXUS_PLIST_FILES:C/^/nexus\//}
SHEBANG_GLOB= check.sh
CMAKE_OFF= BUILD_UNIT_TESTS
CMAKE_ARGS= -DFREEBSD_PYTHON_VER=${PYTHON_VER}
CMAKE_TESTING_ON= BUILD_UNIT_TESTS # at least 3 testcases are known to fail
PROGS= convert4qmc convertpw4qmc gpaw4qmcpack.py ppconvert qmc-check-affinity qmc-extract-eshdf-kvectors qmc-get-supercell qmcfinitesize qmcpack qmcpack.settings
PLIST_FILES= ${PROGS:C/^/bin\//}
BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
OPTIONS_DEFINE= NEXUS
OPTIONS_DEFAULT= NEXUS
OPTIONS_SUB= yes
NEXUS_DESC= Install Nexus (workflow utility) alongside QMCPACK
NEXUS_CMAKE_BOOL= INSTALL_NEXUS
NEXUS_PY_DEPENDS= ${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR}
NEXUS_BUILD_DEPENDS= ${NEXUS_PY_DEPENDS}
NEXUS_RUN_DEPENDS= ${NEXUS_PY_DEPENDS}
NEXUS_PLIST_FILES= bin/eshdf \
bin/nxs-redo \
bin/nxs-sim \
bin/nxs-test \
bin/qdens \
bin/qdens-radial \
bin/qmc-fit \
bin/qmca
.include <bsd.port.mk>
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