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science/py-qcengine: Update 0.25.0 -> 0.26.0

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Also add test dependencies, without which it was skipping some testcases.
This commit is contained in:
Yuri Victorovich 2022-12-07 23:03:45 -08:00
parent 9506fa973b
commit b2cd6daf4a
2 changed files with 9 additions and 5 deletions
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8
science/py-qcengine/Makefile
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@ -1,5 +1,5 @@
PORTNAME= qcengine
DISTVERSION= 0.25.0
DISTVERSION= 0.26.0
CATEGORIES= science python # chemistry
MASTER_SITES= CHEESESHOP
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
@ -17,17 +17,21 @@ 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} \
dftd4:science/dftd4 \
mopac:science/mopac \
mp2d:science/mp2d \
mrchem:science/py-mrchem@${PY_FLAVOR} \
nwchem:science/nwchem \
rdkit>0:science/rdkit \
s-dftd3:science/simple-dftd3 \
xtb:science/xtb \
${PYTHON_PKGNAMEPREFIX}msgpack>0:devel/py-msgpack@${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
USES= python:3.8+
USE_PYTHON= distutils concurrent autoplist pytest # 1 test fails, 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, psi4 test hangs, see https://github.com/MolSSI/QCEngine/issues/390
NO_ARCH= yes

6
science/py-qcengine/distinfo
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@ -1,3 +1,3 @@
TIMESTAMP = 1668389932
SHA256 (qcengine-0.25.0.tar.gz) = 55c0d578a0751427fd38287fef75d88eb87cc5b2134faed5ae9cead235c03452
SIZE (qcengine-0.25.0.tar.gz) = 299697
TIMESTAMP = 1670412295
SHA256 (qcengine-0.26.0.tar.gz) = 8c10377b11ffab311a2997ae9af80a0f4b4a9c3a6d65d96fd4aca4c941ecf018
SIZE (qcengine-0.26.0.tar.gz) = 301317