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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-12-08 07:03:45 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-12-08 11:11:23 +0000 |
| commit | b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e (patch) | |
| tree | 75ea78601b43827a454c5b611423f28b700ce11f | |
| parent | 9506fa973b705f8cbcd94a04e066b7fb176d096d (diff) | |
| download | ports-b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e.tar.gz ports-b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e.zip | |
science/py-qcengine: Update 0.25.0 -> 0.26.0
Also add test dependencies, without which it was skipping some testcases.
| -rw-r--r-- | science/py-qcengine/Makefile | 8 | ||||
| -rw-r--r-- | science/py-qcengine/distinfo | 6 |
2 files changed, 9 insertions, 5 deletions
diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index fa9907a6c934..3698c5e63553 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -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 diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index c45bf9034e72..f8301bab2538 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -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 |