From nobody Sat Oct 16 23:56:29 2021 X-Original-To: dev-commits-ports-main@mlmmj.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mlmmj.nyi.freebsd.org (Postfix) with ESMTP id D004717F93A0; Sat, 16 Oct 2021 23:56:30 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256 client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "R3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 4HX0R21T9fz4kt1; Sat, 16 Oct 2021 23:56:29 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org (gitrepo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:5]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits) key-exchange X25519 server-signature RSA-PSS (4096 bits) server-digest SHA256) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id A3DD522FB7; Sat, 16 Oct 2021 23:56:29 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.16.1/8.16.1) with ESMTP id 19GNuT36001996; Sat, 16 Oct 2021 23:56:29 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 19GNuTGw001995; Sat, 16 Oct 2021 23:56:29 GMT (envelope-from git) Date: Sat, 16 Oct 2021 23:56:29 GMT Message-Id: <202110162356.19GNuTGw001995@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: 2d4e6819e99b - main - science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target 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: 2d4e6819e99b04282e962afbf2acf31ef963d3a9 Auto-Submitted: auto-generated X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=2d4e6819e99b04282e962afbf2acf31ef963d3a9 commit 2d4e6819e99b04282e962afbf2acf31ef963d3a9 Author: Yuri Victorovich AuthorDate: 2021-10-16 22:51:41 +0000 Commit: Yuri Victorovich CommitDate: 2021-10-16 23:56:19 +0000 science/py-qcengine: Update 0.19.0 -> 0.20.1; Add test target Reported by: portscout --- science/py-qcengine/Makefile | 15 ++++++++++++--- science/py-qcengine/distinfo | 6 +++--- 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/science/py-qcengine/Makefile b/science/py-qcengine/Makefile index 3a58c0475f98..83fc44f7d601 100644 --- a/science/py-qcengine/Makefile +++ b/science/py-qcengine/Makefile @@ -1,5 +1,5 @@ PORTNAME= qcengine -DISTVERSION= 0.19.0 +DISTVERSION= 0.20.1 CATEGORIES= science python # chemistry MASTER_SITES= CHEESESHOP PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} @@ -12,13 +12,22 @@ LICENSE_FILE= ${WRKSRC}/LICENSE RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-py-cpuinfo@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}pydantic>=1.0.0:devel/py-pydantic@${PY_FLAVOR} \ - ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.19.0:science/py-qcelemental@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic>=1.8.2:devel/py-pydantic@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.23.0:science/py-qcelemental@${PY_FLAVOR} \ ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} +TEST_DEPENDS= ${PYTHON_PKGNAMEPREFIX}pytest>0:devel/py-pytest@${PY_FLAVOR} \ + nwchem:science/nwchem \ + rdkit>0:science/rdkit \ + ${PYTHON_PKGNAMEPREFIX}pyberny>0:science/py-pyberny@${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,mopac,openmm,psi4,torsiondrive,mdi USES= python:3.6+ USE_PYTHON= distutils concurrent autoplist NO_ARCH= yes +do-test: + @cd ${WRKSRC} && pytest -rs --pyargs qcengine + .include diff --git a/science/py-qcengine/distinfo b/science/py-qcengine/distinfo index de857761237e..8d3c05e028ec 100644 --- a/science/py-qcengine/distinfo +++ b/science/py-qcengine/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1621266748 -SHA256 (qcengine-0.19.0.tar.gz) = 32c29edd82dbacdcfa3b334f3b5672115d960c733c7a055b8fac86011dc8e953 -SIZE (qcengine-0.19.0.tar.gz) = 207270 +TIMESTAMP = 1634424002 +SHA256 (qcengine-0.20.1.tar.gz) = 859c44edbd1b3b1fc1f0acf8720042ef0576dce8a4471c2b759e1443c1bfca18 +SIZE (qcengine-0.20.1.tar.gz) = 255160