28 lines
763 B
Makefile
28 lines
763 B
Makefile
PORTNAME= optking
|
|
DISTVERSION= 0.2.1
|
|
CATEGORIES= science python # chemistry
|
|
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
|
|
|
|
MAINTAINER= yuri@FreeBSD.org
|
|
COMMENT= Python version of the PSI4 geometry optimization program by R.A. King
|
|
WWW= https://github.com/psi-rking/optking
|
|
|
|
LICENSE= BSD3CLAUSE
|
|
LICENSE_FILE= ${WRKSRC}/LICENSE
|
|
|
|
RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}msgpack>=1.0:devel/py-msgpack@${PY_FLAVOR} \
|
|
${PYNUMPY} \
|
|
${PYTHON_PKGNAMEPREFIX}qcelemental>=0.20.0:science/py-qcelemental@${PY_FLAVOR} \
|
|
${PYTHON_PKGNAMEPREFIX}qcengine>=0.20.0:science/py-qcengine@${PY_FLAVOR}
|
|
TEST_DEPENDS= dftd3:science/dftd3
|
|
|
|
USES= python:3.6+
|
|
USE_PYTHON= distutils autoplist pytest # some tests fail
|
|
|
|
USE_GITHUB= yes
|
|
GH_ACCOUNT= psi-rking
|
|
|
|
NO_ARCH= yes
|
|
|
|
.include <bsd.port.mk>
|