PORTNAME=	qcelemental
DISTVERSION=	0.24.0
CATEGORIES=	science python
MASTER_SITES=	CHEESESHOP
PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}

MAINTAINER=	yuri@FreeBSD.org
COMMENT=	Essentials for quantum chemistry

LICENSE=	BSD3CLAUSE
LICENSE_FILE=	${WRKSRC}/LICENSE

RUN_DEPENDS=	${PYNUMPY} \
		${PYTHON_PKGNAMEPREFIX}pint>=0.10.0:devel/py-pint@${PY_FLAVOR} \
		${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR}
TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR}

USES=		python:3.7+
USE_PYTHON=	distutils autoplist

NO_ARCH=	yes

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

.include <bsd.port.mk>