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authorYuri Victorovich <yuri@FreeBSD.org>2023-08-03 07:26:45 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2023-08-03 07:31:14 +0000
commit561c885ce0abb355d2a50eac0305790dd48a7987 (patch)
treebc6a0b67af1e2d6a951dbcf45d6cb7c472b1b891
parent945acd3cf51eef76a2c8451aa73708dc8081a631 (diff)
downloadports-561c885ce0abb355d2a50eac0305790dd48a7987.tar.gz
ports-561c885ce0abb355d2a50eac0305790dd48a7987.zip
science/py-qcengine: Update 0.26.0 → 0.27.0
Reported by: portscout
-rw-r--r--science/py-qcengine/Makefile10
-rw-r--r--science/py-qcengine/distinfo6
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