From owner-svn-ports-head@freebsd.org Tue Nov 14 18:44:06 2017 Return-Path: Delivered-To: svn-ports-head@mailman.ysv.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2001:1900:2254:206a::19:1]) by mailman.ysv.freebsd.org (Postfix) with ESMTP id B056FDDADFB; Tue, 14 Nov 2017 18:44:06 +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 mx1.freebsd.org (Postfix) with ESMTPS id 89EF86ACC3; Tue, 14 Nov 2017 18:44:06 +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 vAEIi5oL091680; Tue, 14 Nov 2017 18:44:05 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id vAEIi5WK091675; Tue, 14 Nov 2017 18:44:05 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <201711141844.vAEIi5WK091675@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Tue, 14 Nov 2017 18:44:05 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r454190 - in head/science: . erd X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: in head/science: . erd X-SVN-Commit-Revision: 454190 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-head@freebsd.org X-Mailman-Version: 2.1.25 Precedence: list List-Id: SVN commit messages for the ports tree for head List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Tue, 14 Nov 2017 18:44:06 -0000 Author: yuri Date: Tue Nov 14 18:44:05 2017 New Revision: 454190 URL: https://svnweb.freebsd.org/changeset/ports/454190 Log: New port: science/erd: AcesIII electron repulsion integrals Approved by: tcberner (mentor) Differential Revision: https://reviews.freebsd.org/D13080 Added: head/science/erd/ head/science/erd/Makefile (contents, props changed) head/science/erd/distinfo (contents, props changed) head/science/erd/pkg-descr (contents, props changed) head/science/erd/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue Nov 14 18:38:52 2017 (r454189) +++ head/science/Makefile Tue Nov 14 18:44:05 2017 (r454190) @@ -43,6 +43,7 @@ SUBDIR += dlpoly-classic SUBDIR += ecs SUBDIR += epte + SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab Added: head/science/erd/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erd/Makefile Tue Nov 14 18:44:05 2017 (r454190) @@ -0,0 +1,22 @@ +# $FreeBSD$ + +PORTNAME= erd +DISTVERSIONPREFIX= v +DISTVERSION= 3.0.6 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= AcesIII electron repulsion integrals + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:outsource fortran +USE_GITHUB= yes +GH_ACCOUNT= psi4 +USE_LDCONFIG= yes + +CMAKE_ARGS= -DBUILD_SHARED_LIBS:BOOL=ON \ + -DENABLE_XHOST:BOOL=OFF + +.include Added: head/science/erd/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erd/distinfo Tue Nov 14 18:44:05 2017 (r454190) @@ -0,0 +1,3 @@ +TIMESTAMP = 1510552620 +SHA256 (psi4-erd-v3.0.6_GH0.tar.gz) = ae9a42f7f06bcafad69d95ee66386ccd6ef7b1d1f4f1a2687e6f942245da17de +SIZE (psi4-erd-v3.0.6_GH0.tar.gz) = 342362 Added: head/science/erd/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erd/pkg-descr Tue Nov 14 18:44:05 2017 (r454190) @@ -0,0 +1,8 @@ +Efficient electronic integrals in quantum chemistry, and their generalized +derivatives for object oriented implementations of electronic structure +calculations. + +Based on the paper: +* http://onlinelibrary.wiley.com/doi/10.1002/jcc.21018/abstract + +WWW: https://github.com/psi4/erd Added: head/science/erd/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/erd/pkg-plist Tue Nov 14 18:44:05 2017 (r454190) @@ -0,0 +1,6 @@ +include/ERD/ERD_MANGLE.h +lib/liberd.so +share/cmake/erd/erdConfig.cmake +share/cmake/erd/erdConfigVersion.cmake +share/cmake/erd/erdTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/erd/erdTargets.cmake