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PORTNAME= icet
DISTVERSION= 3.0
PORTREVISION= 1
CATEGORIES= science # chemistry, physics
#MASTER_SITES= PYPI # no tests
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Pythonic approach to alloy cluster expansions
WWW= https://icet.materialsmodeling.org \
https://gitlab.com/materials-modeling/icet
LICENSE= MPL20
LICENSE_FILE= ${WRKSRC}/LICENSE
BUILD_DEPENDS= ${PY_SETUPTOOLS} \
${PYTHON_PKGNAMEPREFIX}pybind11>0:devel/py-pybind11@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR}
RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}numba>0:devel/py-numba@${PY_FLAVOR} \
${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}pandas>=0.23:math/py-pandas@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}spglib>=1.12.0:science/py-spglib@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}trainstation>=1.1:science/py-trainstation@${PY_FLAVOR}
USES= compiler:c++14-lang python
USE_PYTHON= pep517 autoplist pytest
USE_GITLAB= yes
GL_ACCOUNT= materials-modeling
GL_TAGNAME= 769b5db248baa5146bdb294e963e061cf2dfd228
TEST_ENV= ${MAKE_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}
post-install:
@${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/_icet.cpython-311.so
# tests fail to run, see https://gitlab.com/materials-modeling/icet/-/issues/623
.include <bsd.port.mk>
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