git: b0a35ccbdf56 - main - science/py-qcengine: Update 0.24.1 -> 0.25.0

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=b0a35ccbdf56bff6f5b8542e2961e411eba92b4c

commit b0a35ccbdf56bff6f5b8542e2961e411eba92b4c
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-11-15 02:13:58 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-11-15 03:06:48 +0000

    science/py-qcengine: Update 0.24.1 -> 0.25.0
    
    Reported by:    portscout
---
 science/py-qcengine/Makefile | 7 +++++--
 science/py-qcengine/distinfo | 6 +++---
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile
index 285572abb428..fa03f6ece4ac 100644
--- a/science/py-qcengine/Makefile
+++ b/science/py-qcengine/Makefile
@@ -1,5 +1,5 @@
 PORTNAME=	qcengine
-DISTVERSION=	0.24.1
+DISTVERSION=	0.25.0
 CATEGORIES=	science python # chemistry
 MASTER_SITES=	CHEESESHOP
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
@@ -17,14 +17,17 @@ RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLA
 		${PYTHON_PKGNAMEPREFIX}qcelemental>=0.24.0:science/py-qcelemental@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
 TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \
+		mopac>0:science/mopac \
+		mrchem:science/${PYTHON_PKGNAMEPREFIX}mrchem \
 		nwchem:science/nwchem \
 		rdkit>0:science/rdkit \
+		xtb:science/xtb \
 		${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${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 pytest # 7 tests fail, see https://github.com/MolSSI/QCEngine/issues/377
+USE_PYTHON=	distutils concurrent autoplist pytest # 1 test fails, see https://github.com/MolSSI/QCEngine/issues/377
 
 NO_ARCH=	yes
 
diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo
index 84eae5dec596..c45bf9034e72 100644
--- a/science/py-qcengine/distinfo
+++ b/science/py-qcengine/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1664514799
-SHA256 (qcengine-0.24.1.tar.gz) = 2943866c641dd5f7d73644225bcc9e53155a9423807ddf2706ff679e4f608955
-SIZE (qcengine-0.24.1.tar.gz) = 285110
+TIMESTAMP = 1668389932
+SHA256 (qcengine-0.25.0.tar.gz) = 55c0d578a0751427fd38287fef75d88eb87cc5b2134faed5ae9cead235c03452
+SIZE (qcengine-0.25.0.tar.gz) = 299697