From owner-svn-ports-all@freebsd.org Sun Mar 31 08:24:34 2019 Return-Path: Delivered-To: svn-ports-all@mailman.ysv.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.ysv.freebsd.org (Postfix) with ESMTP id 468781552C7C; Sun, 31 Mar 2019 08:24:34 +0000 (UTC) (envelope-from yuri@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) server-signature RSA-PSS (4096 bits) client-signature RSA-PSS (4096 bits) client-digest SHA256) (Client CN "mxrelay.nyi.freebsd.org", Issuer "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id DC13A6F026; Sun, 31 Mar 2019 08:24:33 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org (repo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 60B21241A2; Sun, 31 Mar 2019 08:24:33 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id x2V8OXeu001349; Sun, 31 Mar 2019 08:24:33 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id x2V8OWtY001345; Sun, 31 Mar 2019 08:24:32 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <201903310824.x2V8OWtY001345@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Sun, 31 Mar 2019 08:24:32 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r497392 - in head/science: . py-qcengine X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: in head/science: . py-qcengine X-SVN-Commit-Revision: 497392 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-Rspamd-Queue-Id: DC13A6F026 X-Spamd-Bar: -- Authentication-Results: mx1.freebsd.org X-Spamd-Result: default: False [-2.94 / 15.00]; local_wl_from(0.00)[FreeBSD.org]; NEURAL_HAM_MEDIUM(-1.00)[-0.999,0]; NEURAL_HAM_SHORT(-0.94)[-0.939,0]; NEURAL_HAM_LONG(-1.00)[-1.000,0]; ASN(0.00)[asn:11403, ipnet:2610:1c1:1::/48, country:US] X-BeenThere: svn-ports-all@freebsd.org X-Mailman-Version: 2.1.29 Precedence: list List-Id: SVN commit messages for the ports tree List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Sun, 31 Mar 2019 08:24:34 -0000 Author: yuri Date: Sun Mar 31 08:24:32 2019 New Revision: 497392 URL: https://svnweb.freebsd.org/changeset/ports/497392 Log: New port: science/py-qcengine: Quantum chemistry program executor and IO standardizer (QCSchema) Added: head/science/py-qcengine/ head/science/py-qcengine/Makefile (contents, props changed) head/science/py-qcengine/distinfo (contents, props changed) head/science/py-qcengine/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sun Mar 31 08:12:37 2019 (r497391) +++ head/science/Makefile Sun Mar 31 08:24:32 2019 (r497392) @@ -256,6 +256,7 @@ SUBDIR += py-pyteomics SUBDIR += py-pyteomics.biolccc SUBDIR += py-qcelemental + SUBDIR += py-qcengine SUBDIR += py-qspin SUBDIR += py-quantities SUBDIR += py-rmf Added: head/science/py-qcengine/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-qcengine/Makefile Sun Mar 31 08:24:32 2019 (r497392) @@ -0,0 +1,26 @@ +# $FreeBSD$ + +PORTNAME= qcengine +PORTVERSION= 0.6.4 +CATEGORIES= science python +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Quantum chemistry program executor and IO standardizer (QCSchema) + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +RUN_DEPENDS= ${PYTHON_PKGNAMEPREFIX}py-cpuinfo>0:sysutils/py-cpuinfo@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}psutil>0:sysutils/py-psutil@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pydantic>=0.18.0:devel/py-pydantic@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}qcelemental>=0.3.0:science/py-qcelemental@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR} + +USES= python:3.6+ +USE_PYTHON= distutils concurrent autoplist + +NO_ARCH= yes + +.include Added: head/science/py-qcengine/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-qcengine/distinfo Sun Mar 31 08:24:32 2019 (r497392) @@ -0,0 +1,3 @@ +TIMESTAMP = 1554011813 +SHA256 (qcengine-0.6.4.tar.gz) = c26051ce31bf2390c1be4823c03f27a93030dc2e7843c46cfee53854d16b0ba9 +SIZE (qcengine-0.6.4.tar.gz) = 65921 Added: head/science/py-qcengine/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/py-qcengine/pkg-descr Sun Mar 31 08:24:32 2019 (r497392) @@ -0,0 +1,12 @@ +Quantum chemistry program executor and IO standardizer (QCSchema) for quantum +chemistry. + +Currently available compute backends for single results are: +* Quantum Chemistry: + * Psi4 +* AI Evaluation: + * TorchANI +* Molecular Mechanics: + * RDKit + +WWW: https://github.com/MolSSI/QCEngine