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PORTNAME= gpaw
DISTVERSION= 24.6.0
CATEGORIES= science python
MASTER_SITES= PYPI
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= DFT and beyond within the projector-augmented wave method in chemistry
WWW= https://wiki.fysik.dtu.dk/gpaw/ \
https://gitlab.com/gpaw/gpaw
LICENSE= GPLv3+
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= ${PYNUMPY}
LIB_DEPENDS= libblas.so:math/blas \
libmpich.so:net/mpich \
libopenblas.so:math/openblas \
libxc.so:science/libxc
RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
gpaw-setups>0:science/gpaw-setups
USES= gettext-runtime localbase python shebangfix
USE_PYTHON= distutils concurrent autoplist
SHEBANG_FILES= tools/*
LDFLAGS= -lmpi # otherwise: ImportError: /usr/local/lib/python3.8/site-packages/_gpaw.cpython-38.so: Undefined symbol "MPI_Comm_rank"
post-install:
@${STRIP_CMD} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_gpaw*.so
do-test: install # tests fail to run, see https://gitlab.com/gpaw/gpaw/-/issues/1273
@${ECHO} "== Performing a test calculation on one CPU =="
@gpaw test
@${ECHO} "== Performing a test calculation on 8 CPUs =="
@gpaw -P 8 test
.include <bsd.port.mk>
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