From patchwork Mon Jan 25 21:22:47 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26644 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 5D72227BC1C; Mon, 25 Jan 2021 21:24:33 +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 D613B27BC1A for ; Mon, 25 Jan 2021 21:24:32 +0000 (GMT) Received: from localhost ([::1]:50072 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49Lb-0002Ms-Vd for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:32 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45224) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49L9-00026N-PC for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56878) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L9-0001Ux-Hu 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 1l49L9-0001Ud-E6 for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 5/6] gnu: Add avogadrolibs. 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=B46107.16116098015643 (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]:40180 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KS-0001Sp-V3 for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:21 -0500 Received: from mout01.posteo.de ([185.67.36.65]:60536) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KP-0001Rz-GM for 46107@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:18 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id D5D4F16005F for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:11 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609791; bh=I32rfNiwQ3esxYHTyBMybQ55FNmIyq4PaGlqLXaFMps=; h=From:To:Cc:Subject:Date:From; b=NoGTTb/cPb/SNFEwgO+xPDBMx6CZRUjUMfzYqkGfGbSVwfueHGXvf8vBkfDrPqi0z Xfj7firwF7g7K1FiT1/jleVQKzTnMXa2ivlaCtRUqGHmPLmMNF/fPwAaWeGcZbuxOn ZcNN7N3nRsoFYdqegKSt7udOKb82LWjtgERoXdE418CSaMBzv1cNAIbUDTQ8CJ1XL1 TUdy8AWqVCQfgA0uk66C3WIYpiw8UFLYWMx6XNOdsjriFfQCGi9SfnU52H547QuoQ+ kmJvoLlP07sE/3lJU5uj9whJSVTsYvKwLkE1Ut/kJdur/Z+Tjxx8j+YUOVu7HAqzhp Li2aXGzLX46bg== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjWy50vBz6tm6; Mon, 25 Jan 2021 22:23:10 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:47 -0500 Message-Id: <20210125212248.4749-4-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 (avogadrolibs): New variable. --- gnu/packages/chemistry.scm | 44 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 73aed08d43..9d4c6f07fa 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -30,6 +30,7 @@ #:use-module (gnu packages) #:use-module (gnu packages algebra) #:use-module (gnu packages autotools) + #:use-module (gnu packages backup) #:use-module (gnu packages boost) #:use-module (gnu packages check) #:use-module (gnu packages compression) @@ -44,6 +45,7 @@ #:use-module (gnu packages python) #:use-module (gnu packages python-xyz) #:use-module (gnu packages qt) + #:use-module (gnu packages serialization) #:use-module (gnu packages sphinx) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) @@ -135,6 +137,48 @@ science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.") (license license:gpl2+))) +(define-public avogadrolibs + (package + (name "avogadrolibs") + (version "1.93.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/OpenChemistry/avogadrolibs") + (commit version))) + (sha256 + (base32 "1xivga626n5acnmwmym8svl0pdri8hkp59czf04ri2zflnviyh39")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (native-inputs + `(("eigen" ,eigen) + ("mmtf-cpp" ,mmtf-cpp) + ("msgpack" ,msgpack) + ("googletest" ,googletest) + ("pkg-config" ,pkg-config) + ("pybind11" ,pybind11))) + (inputs + `(("glew" ,glew) + ("libarchive" ,libarchive) + ("libmsym" ,libmsym) + ("molequeue" ,molequeue) + ("python" ,python) + ("spglib" ,spglib) + ("qtbase" ,qtbase))) + (arguments + '(#:configure-flags (list "-DENABLE_TESTING=ON" + (string-append "-DSPGLIB_INCLUDE_DIR=" + (assoc-ref %build-inputs "spglib") + "/include")))) + (home-page "https://www.openchemistry.org/projects/avogadro2/") + (synopsis "Libraries for chemistry, bioinformatics, and related areas") + (description + "Avogadro libraries provide 3D rendering, visualization, analysis and data +processing useful in computational chemistry, molecular modeling, +bioinformatics, materials science, and related areas.") + (license license:bsd-3))) + (define-public domainfinder (package (name "domainfinder")