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Thu, 8 Dec 2022 11:11:28 GMT (envelope-from git) Date: Thu, 8 Dec 2022 11:11:28 GMT Message-Id: <202212081111.2B8BBS8b036990@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: b2cd6daf4a08 - main - science/py-qcengine: Update 0.25.0 -> 0.26.0 List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-main@freebsd.org X-BeenThere: dev-commits-ports-main@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e commit b2cd6daf4a081a09d5f46d0d1c9f1eacbbccce3e Author: Yuri Victorovich AuthorDate: 2022-12-08 07:03:45 +0000 Commit: Yuri Victorovich CommitDate: 2022-12-08 11:11:23 +0000 science/py-qcengine: Update 0.25.0 -> 0.26.0 Also add test dependencies, without which it was skipping some testcases. --- science/py-qcengine/Makefile | 8 ++++++-- 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