64 lines
1.8 KiB
Makefile
64 lines
1.8 KiB
Makefile
PORTNAME= qmcpack
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DISTVERSIONPREFIX= v
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DISTVERSION= 3.15.0
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CATEGORIES= science
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Many-body ab initio Quantum Monte Carlo code for quantum chemistry
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WWW= https://www.qmcpack.org/
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LICENSE= BSD3CLAUSE
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LICENSE_FILE= ${WRKSRC}/LICENSE
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BROKEN_i386= undefined reference to `__atomic_load'
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LIB_DEPENDS= libboost_system.so:devel/boost-libs \
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libfftw3.so:math/fftw3 \
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libhdf5.so:science/hdf5 \
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libmpich.so:net/mpich \
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libopenblas.so:math/openblas \
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libsz.so:science/libaec
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TEST_DEPENDS= bash:shells/bash
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USES= cmake:testing compiler:c++17-lang fortran gnome localbase:ldflags pkgconfig python shebangfix
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USE_GNOME= libxml2
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USE_GITHUB= yes
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GH_ACCOUNT= ${PORTNAME:tu}
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SHEBANG_FILES= src/QMCTools/gpaw4qmcpack.py \
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${NEXUS_PLIST_FILES:C/^/nexus\//}
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SHEBANG_GLOB= check.sh
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CMAKE_OFF= BUILD_UNIT_TESTS
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CMAKE_ARGS= -DFREEBSD_PYTHON_VER=${PYTHON_VER}
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CMAKE_TESTING_ON= BUILD_UNIT_TESTS # many tests fail, see https://github.com/QMCPACK/qmcpack/issues/4274
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PROGS= convert4qmc convertpw4qmc gpaw4qmcpack.py ppconvert qmc-check-affinity qmc-extract-eshdf-kvectors qmc-get-supercell qmcfinitesize qmcpack qmcpack.settings
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PLIST_FILES= ${PROGS:C/^/bin\//}
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BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD}
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OPTIONS_DEFINE= NEXUS
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OPTIONS_DEFAULT= NEXUS
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OPTIONS_SUB= yes
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NEXUS_DESC= Install Nexus (workflow utility) alongside QMCPACK
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NEXUS_CMAKE_BOOL= INSTALL_NEXUS
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NEXUS_PY_DEPENDS= ${PYNUMPY} \
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${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR}
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NEXUS_BUILD_DEPENDS= ${NEXUS_PY_DEPENDS}
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NEXUS_RUN_DEPENDS= ${NEXUS_PY_DEPENDS}
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NEXUS_PLIST_FILES= bin/eshdf \
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bin/nxs-redo \
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bin/nxs-sim \
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bin/nxs-test \
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bin/qdens \
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bin/qdens-radial \
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bin/qmc-fit \
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bin/qmca
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.include <bsd.port.mk>
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