Date: Thu, 3 Aug 2023 07:31:20 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 561c885ce0ab - main - =?utf-8?Q?science/py-qcengine:=20Update=200.26.0=20=E2=86=92=200.27.0?= Message-ID: <202308030731.3737VKq8043465@gitrepo.freebsd.org>
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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
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