From owner-svn-ports-all@freebsd.org Thu May 28 22:05:43 2020 Return-Path: Delivered-To: svn-ports-all@mailman.nyi.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.nyi.freebsd.org (Postfix) with ESMTP id B1F5D2FEDE0; Thu, 28 May 2020 22:05:43 +0000 (UTC) (envelope-from jmd@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 "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 49Y1wl4J02z4Gc5; Thu, 28 May 2020 22:05:43 +0000 (UTC) (envelope-from jmd@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 890E6CEF5; Thu, 28 May 2020 22:05:43 +0000 (UTC) (envelope-from jmd@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id 04SM5hVf094604; Thu, 28 May 2020 22:05:43 GMT (envelope-from jmd@FreeBSD.org) Received: (from jmd@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id 04SM5ggM094599; Thu, 28 May 2020 22:05:42 GMT (envelope-from jmd@FreeBSD.org) Message-Id: <202005282205.04SM5ggM094599@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: jmd set sender to jmd@FreeBSD.org using -f From: Johannes M Dieterich Date: Thu, 28 May 2020 22:05:42 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r536821 - in head/science: . xtb X-SVN-Group: ports-head X-SVN-Commit-Author: jmd X-SVN-Commit-Paths: in head/science: . xtb X-SVN-Commit-Revision: 536821 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: 2.1.33 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, 28 May 2020 22:05:43 -0000 Author: jmd Date: Thu May 28 22:05:42 2020 New Revision: 536821 URL: https://svnweb.freebsd.org/changeset/ports/536821 Log: new port: science/xtb xtb is a semiempirical extended tight-binding program package with application in computational chemistry and matrials science. Port is configured to use OpenBLAS to facilitate performance. WWW: https://github.com/grimme-lab/xtb Added: head/science/xtb/ head/science/xtb/Makefile (contents, props changed) head/science/xtb/distinfo (contents, props changed) head/science/xtb/pkg-descr (contents, props changed) head/science/xtb/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Thu May 28 21:17:18 2020 (r536820) +++ head/science/Makefile Thu May 28 22:05:42 2020 (r536821) @@ -342,6 +342,7 @@ SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xfce4-equake-plugin + SUBDIR += xtb SUBDIR += yoda .include Added: head/science/xtb/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/xtb/Makefile Thu May 28 22:05:42 2020 (r536821) @@ -0,0 +1,22 @@ +# Created by: Johannes M Dieterich +# $FreeBSD$ + +PORTNAME= xtb +PORTVERSION= 6.3.0 +DISTVERSIONPREFIX= v +CATEGORIES= science + +MAINTAINER= jmd@FreeBSD.org +COMMENT= Semiempirical Extended Tight-Binding Program Package + +LICENSE= GPLv3 +LICENSE_FILE= ${WRKSRC}/COPYING + +USES= fortran cmake blaslapack:openblas + +USE_GITHUB= yes +GH_ACCOUNT= grimme-lab + +USE_LDCONFIG= yes + +.include Added: head/science/xtb/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/xtb/distinfo Thu May 28 22:05:42 2020 (r536821) @@ -0,0 +1,3 @@ +TIMESTAMP = 1590696430 +SHA256 (grimme-lab-xtb-v6.3.0_GH0.tar.gz) = 5ef138ad777c5c7dc011b342427b8696a3e7ed13a4708d10ec82f4ad5e1ba621 +SIZE (grimme-lab-xtb-v6.3.0_GH0.tar.gz) = 1242698 Added: head/science/xtb/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/xtb/pkg-descr Thu May 28 22:05:42 2020 (r536821) @@ -0,0 +1,6 @@ +Semiempirical Extended Tight-Binding Program Package + +xtb implements a variety of semiempirical, tight-binding, and force field +methods for computational chemistry and materials science. + +WWW: https://github.com/grimme-lab/xtb Added: head/science/xtb/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/xtb/pkg-plist Thu May 28 22:05:42 2020 (r536821) @@ -0,0 +1,13 @@ +bin/xtb +include/xtb/xtb.h +lib/libxtb.a +lib/libxtb.so +share/cmake/xtb/xtbConfig.cmake +share/cmake/xtb/xtbConfigVersion.cmake +share/cmake/xtb/xtbTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/xtb/xtbTargets.cmake +%%DATADIR%%/.param_gfnff.xtb +%%DATADIR%%/param_gfn0-xtb.txt +%%DATADIR%%/param_gfn1-xtb.txt +%%DATADIR%%/param_gfn2-xtb.txt +%%DATADIR%%/param_ipea-xtb.txt