PORTNAME=	qcengine
DISTVERSION=	0.23.0
CATEGORIES=	science python # chemistry
MASTER_SITES=	CHEESESHOP
PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}

MAINTAINER=	yuri@FreeBSD.org
COMMENT=	Quantum chemistry program executor and IO standardizer (QCSchema)

LICENSE=	BSD3CLAUSE
LICENSE_FILE=	${WRKSRC}/LICENSE

RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \
		${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \
		${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \
		${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \
		${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
		nwchem:science/nwchem \
		rdkit>0:science/rdkit \
		${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${PY_FLAVOR} \
		${PYTHON_PKGNAMEPREFIX}geometric>0:science/py-geometric@${PY_FLAVOR}
		# last dependencies above are for specific quantum chemistry packages to test with TODO torchani,mopac,openmm,psi4,torsiondrive,mdi

USES=		python:3.8+
USE_PYTHON=	distutils concurrent autoplist

NO_ARCH=	yes

do-test:
	@cd ${WRKSRC} && pytest -rs --pyargs qcengine

.include <bsd.port.mk>