Yuri Victorovich
47 lines
1.9 KiB
Makefile
47 lines
1.9 KiB
Makefile
PORTNAME= qcengine
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DISTVERSION= 0.50.0
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CATEGORIES= science python # chemistry
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MASTER_SITES= PYPI
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PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema)
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WWW= https://github.com/MolSSI/QCEngine
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LICENSE= BSD3CLAUSE
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LICENSE_FILE= ${WRKSRC}/LICENSE
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BUILD_DEPENDS= ${PYTHON_PKGNAMEPREFIX}setuptools>=61.0:devel/py-setuptools@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}setuptools-scm>=8.0:devel/py-setuptools-scm@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}wheel>0:devel/py-wheel@${PY_FLAVOR}
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RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pydantic2>=2.11:devel/py-pydantic2@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pydantic-settings>0:devel/py-pydantic-settings@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}packaging>0:devel/py-packaging@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}qcelemental>=0.50.0:science/py-qcelemental@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pyyaml>=0:devel/py-pyyaml@${PY_FLAVOR}
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TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
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dftd3:science/dftd3 \
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dftd4:science/dftd4 \
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mctc-gcp:science/gcp \
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mopac:science/mopac \
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mp2d:science/mp2d \
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mrchem:science/py-mrchem@${PY_FLAVOR} \
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nwchem:science/nwchem \
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psi4:science/psi4 \
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rdkit>0:science/rdkit \
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s-dftd3:science/simple-dftd3 \
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xtb:science/xtb \
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${PYTHON_PKGNAMEPREFIX}dftd4>0:science/py-dftd4@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \
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${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR}
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USES= python
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USE_PYTHON= pep517 concurrent autoplist pytest # 1 tests fails, see https://github.com/MolSSI/QCEngine/issues/377#issuecomment-2191948293
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NO_ARCH= yes
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.include <bsd.port.mk>
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