From patchwork Mon Jan 25 21:22:48 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26642 Return-Path: X-Original-To: patchwork@mira.cbaines.net Delivered-To: patchwork@mira.cbaines.net Received: by mira.cbaines.net (Postfix, from userid 113) id 7F96B27BC1B; Mon, 25 Jan 2021 21:24:26 +0000 (GMT) X-Spam-Checker-Version: SpamAssassin 3.4.2 (2018-09-13) on mira.cbaines.net X-Spam-Level: X-Spam-Status: No, score=-2.8 required=5.0 tests=BAYES_00,DKIM_SIGNED, MAILING_LIST_MULTI,RCVD_IN_MSPIKE_H4,RCVD_IN_MSPIKE_WL,SPF_HELO_PASS, T_DKIM_INVALID,URIBL_BLOCKED autolearn=unavailable autolearn_force=no version=3.4.2 Received: from lists.gnu.org (lists.gnu.org [209.51.188.17]) by mira.cbaines.net (Postfix) with ESMTPS id 0A93527BC1A for ; Mon, 25 Jan 2021 21:24:26 +0000 (GMT) Received: from localhost ([::1]:49602 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49LV-00027g-4I for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:25 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45226) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49LA-00026l-55 for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:04 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56879) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L9-0001V3-Tj for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1l49L9-0001Uk-QN for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 6/6] gnu: Add avogadro2. Resent-From: Kei Kebreau Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 25 Jan 2021 21:24:03 +0000 Resent-Message-ID: Resent-Sender: help-debbugs@gnu.org X-GNU-PR-Message: followup 46107 X-GNU-PR-Package: guix-patches X-GNU-PR-Keywords: patch To: 46107@debbugs.gnu.org Received: via spool by 46107-submit@debbugs.gnu.org id=B46107.16116098015650 (code B ref 46107); Mon, 25 Jan 2021 21:24:03 +0000 Received: (at 46107) by debbugs.gnu.org; 25 Jan 2021 21:23:21 +0000 Received: from localhost ([127.0.0.1]:40182 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KT-0001Sy-7w for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:21 -0500 Received: from mout01.posteo.de ([185.67.36.65]:42067) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KR-0001S2-Gp for 46107@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:20 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id BA13A16005F for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:13 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609793; bh=TGciOsk6S6nOxiv6GIDYXyb399JsXl710pwTCQbt7Lw=; h=From:To:Cc:Subject:Date:From; b=YLXr2m92J1LXwPSEGQTTo7h00Vd3EaQtfLox1TtLeP1uoLHvnmuyHOldH0sReIVW5 m158YPhsJcGKzXdDQnpERLs3fzJsmoGFLOll+Acf5Umz2Gh5G8NeuZTPpw96brfuYM JDhhu++xrXud4MRYFy+SAb6rf9Z5baD2ZFJtY62qkhfFfn2H/MWelx289+lasnGqvH jP7pLIk6Wup9Be0+CVmge0wFNqzLx6irV/7j8PkfJ7fTdyfzrfIk9Xo27lt9QC2dgt Z6Y3OzMH6NjTOr7VRhyrAOjlKNzAmnDH8MciwhfnAEirCrIT2rYtv/dNrNbee6BuO7 3kHh5HQ3k0GSw== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjX04FFKz6tmG; Mon, 25 Jan 2021 22:23:12 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:48 -0500 Message-Id: <20210125212248.4749-5-kkebreau@posteo.net> X-Mailer: git-send-email 2.29.2 In-Reply-To: <20210125212248.4749-1-kkebreau@posteo.net> References: <20210125212248.4749-1-kkebreau@posteo.net> MIME-Version: 1.0 X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list X-BeenThere: guix-patches@gnu.org List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Cc: Kei Kebreau Errors-To: guix-patches-bounces+patchwork=mira.cbaines.net@gnu.org Sender: "Guix-patches" X-getmail-retrieved-from-mailbox: Patches * gnu/packages/chemistry.scm (avogadro2): New variable. --- gnu/packages/chemistry.scm | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 9d4c6f07fa..8fe51d79ee 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -179,6 +179,41 @@ processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.") (license license:bsd-3))) +(define-public avogadro2 + (package + (name "avogadro2") + (version "1.93.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/OpenChemistry/avogadroapp") + (commit version))) + (sha256 + (base32 + "1z3pjlwja778a1dmvx9aqz2hlw5q9g3kqxhm9slz08452600jsv7")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (native-inputs + `(("eigen" ,eigen) + ("pkg-config" ,pkg-config))) + (inputs + `(("avogadrolibs" ,avogadrolibs) + ("hdf5" ,hdf5) + ("molequeue" ,molequeue) + ("qtbase" ,qtbase))) + ;; TODO: Enable tests with "-DENABLE_TESTING" configure flag. + (arguments + '(#:tests? #f)) + (home-page "https://www.openchemistry.org/projects/avogadro2/") + (synopsis "Advanced molecule editor") + (description + "Avogadro 2 is an advanced molecule editor and visualizer designed for use +in computational chemistry, molecular modeling, bioinformatics, materials +science, and related areas. It offers flexible high quality rendering and a +powerful plugin architecture.") + (license license:bsd-3))) + (define-public domainfinder (package (name "domainfinder")