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PORTNAME= geometric
DISTVERSION= 1.1
PORTREVISION= 2
CATEGORIES= science python # chemistry
MASTER_SITES= PYPI
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Geometry optimization for quantum chemistry
WWW= https://geometric.readthedocs.io/en/latest/ \
https://github.com/leeping/geomeTRIC
LICENSE= BSD3CLAUSE
RUN_DEPENDS= ${PYNUMPY} \
${PYTHON_PKGNAMEPREFIX}networkx>0:math/py-networkx@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} \
${PYTHON_PKGNAMEPREFIX}six>0:devel/py-six@${PY_FLAVOR}
TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR}
USES= python shebangfix
USE_PYTHON= distutils concurrent autoplist pytest # some tests fail because of missing large test files
SHEBANG_GLOB= *.py
NO_ARCH= yes
.include <bsd.port.mk>
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