From owner-svn-ports-all@freebsd.org Thu Jun 14 05:52:59 2018 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 5001610027BE; Thu, 14 Jun 2018 05:52:59 +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 TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client CN "mxrelay.nyi.freebsd.org", Issuer "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id E807075014; Thu, 14 Jun 2018 05:52:58 +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 AD531245A6; Thu, 14 Jun 2018 05:52:58 +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 w5E5qw22041937; Thu, 14 Jun 2018 05:52:58 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id w5E5qvah041933; Thu, 14 Jun 2018 05:52:57 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <201806140552.w5E5qvah041933@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Thu, 14 Jun 2018 05:52:57 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r472355 - in head/science: . atompaw X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: in head/science: . atompaw X-SVN-Commit-Revision: 472355 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-all@freebsd.org X-Mailman-Version: 2.1.26 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: Thu, 14 Jun 2018 05:52:59 -0000 Author: yuri Date: Thu Jun 14 05:52:57 2018 New Revision: 472355 URL: https://svnweb.freebsd.org/changeset/ports/472355 Log: New port: science/atompaw: Tool for projector augmented wave functions for molecular simulations Added: head/science/atompaw/ head/science/atompaw/Makefile (contents, props changed) head/science/atompaw/distinfo (contents, props changed) head/science/atompaw/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu Jun 14 05:50:57 2018 (r472354) +++ head/science/Makefile Thu Jun 14 05:52:57 2018 (r472355) @@ -26,6 +26,7 @@ SUBDIR += afni SUBDIR += aircraft-datcom SUBDIR += antioch + SUBDIR += atompaw SUBDIR += avogadro SUBDIR += bddsolve SUBDIR += bft Added: head/science/atompaw/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/atompaw/Makefile Thu Jun 14 05:52:57 2018 (r472355) @@ -0,0 +1,28 @@ +# $FreeBSD$ + +PORTNAME= atompaw +PORTVERSION= 4.0.0.14 +CATEGORIES= science +MASTER_SITES= http://www.wfu.edu/~natalie/papers/pwpaw/ + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Tool for projector augmented wave functions for molecular simulations + +LICENSE= BSD3CLAUSE + +LIB_DEPENDS= liblapack.so:math/lapack \ + libblas.so:math/blas + +OPTIONS_DEFINE= DOCS + +USES= fortran gmake libtool +GNU_CONFIGURE= yes +MAKE_JOBS_UNSAFE= yes + +PORTDOCS= * + +PLIST_FILES= bin/atompaw \ + bin/graphatom \ + lib/libatompaw.a + +.include Added: head/science/atompaw/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/atompaw/distinfo Thu Jun 14 05:52:57 2018 (r472355) @@ -0,0 +1,3 @@ +TIMESTAMP = 1493752405 +SHA256 (atompaw-4.0.0.14.tar.gz) = 8163974c8af93d8257b2e8db90eda635da64055faef3543cd4e74eb4a4a73d77 +SIZE (atompaw-4.0.0.14.tar.gz) = 5616545 Added: head/science/atompaw/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/atompaw/pkg-descr Thu Jun 14 05:52:57 2018 (r472355) @@ -0,0 +1,8 @@ +atompaw is a tool to generate projector and basis functions needed for +performing electronic structure calculations based on the projector +augmented wave (PAW) method. + +PAW method is based on the publication +http://www.sciencedirect.com/science/article/pii/S0370157300000077 + +WWW: http://users.wfu.edu/natalie/papers/pwpaw/