git: 561c885ce0ab - main - science/py-qcengine: Update 0.26.0 → 0.27.0

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=561c885ce0abb355d2a50eac0305790dd48a7987

commit 561c885ce0abb355d2a50eac0305790dd48a7987
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-08-03 07:26:45 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-08-03 07:31:14 +0000

    science/py-qcengine: Update 0.26.0 → 0.27.0
    
    Reported by:    portscout
---
 science/py-qcengine/Makefile | 10 ++++++----
 science/py-qcengine/distinfo |  6 +++---
 2 files changed, 9 insertions(+), 7 deletions(-)

diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile
index d043a9e4501d..a869b4ea58c1 100644
--- a/science/py-qcengine/Makefile
+++ b/science/py-qcengine/Makefile
@@ -1,6 +1,5 @@
 PORTNAME=	qcengine
-DISTVERSION=	0.26.0
-PORTREVISION=	2
+DISTVERSION=	0.27.0
 CATEGORIES=	science python # chemistry
 MASTER_SITES=	PYPI
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
@@ -18,21 +17,24 @@ 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} \
+		dftd3:science/dftd3 \
 		dftd4:science/dftd4 \
 		mopac:science/mopac \
 		mp2d:science/mp2d \
 		mrchem:science/py-mrchem@${PY_FLAVOR} \
 		nwchem:science/nwchem \
+		psi4:science/psi4 \
 		rdkit>0:science/rdkit \
 		s-dftd3:science/simple-dftd3 \
 		xtb:science/xtb \
+		${PYTHON_PKGNAMEPREFIX}dftd4>0:science/py-dftd4@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${PY_FLAVOR} \
 		${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${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,openmm,psi4,torsiondrive,mdi
+		# last dependencies above are for specific quantum chemistry packages to test with TODO torchani,openmm,torsiondrive,mdi
 
 USES=		python
-USE_PYTHON=	distutils concurrent autoplist pytest # 1 test fails, see https://github.com/MolSSI/QCEngine/issues/377, psi4 test hangs, see https://github.com/MolSSI/QCEngine/issues/390
+USE_PYTHON=	distutils concurrent autoplist pytest # several tests fail, see https://github.com/MolSSI/QCEngine/issues/377, psi4 test hangs, see https://github.com/MolSSI/QCEngine/issues/390
 
 NO_ARCH=	yes
 
diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo
index f8301bab2538..3aad46b278c4 100644
--- a/science/py-qcengine/distinfo
+++ b/science/py-qcengine/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1670412295
-SHA256 (qcengine-0.26.0.tar.gz) = 8c10377b11ffab311a2997ae9af80a0f4b4a9c3a6d65d96fd4aca4c941ecf018
-SIZE (qcengine-0.26.0.tar.gz) = 301317
+TIMESTAMP = 1691041379
+SHA256 (qcengine-0.27.0.tar.gz) = 18673aee16d5dfc08762426d40ccb198d936718a24fcd14a366b3259d00d6f10
+SIZE (qcengine-0.27.0.tar.gz) = 301521