From patchwork Mon Jan 25 21:22:45 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26643 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 B266C27BC1B; Mon, 25 Jan 2021 21:24:29 +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 2A76027BC1A for ; Mon, 25 Jan 2021 21:24:29 +0000 (GMT) Received: from localhost ([::1]:49768 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49LY-0002CZ-Bz for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:28 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45216) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49L8-000267-WC for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56876) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L8-0001Uf-Oo for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:02 -0500 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1l49L8-0001UO-LY for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:02 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 3/6] gnu: Add molequeue. Resent-From: Kei Kebreau Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 25 Jan 2021 21:24:02 +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=B46107.16116097965613 (code B ref 46107); Mon, 25 Jan 2021 21:24:02 +0000 Received: (at 46107) by debbugs.gnu.org; 25 Jan 2021 21:23:16 +0000 Received: from localhost ([127.0.0.1]:40174 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KO-0001SH-7E for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:16 -0500 Received: from mout01.posteo.de ([185.67.36.65]:41764) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KM-0001Ru-DM for 46107@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:14 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id B0DBD160060 for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:08 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609788; bh=uKTkfNhf3pgr0KIfDm7eM7lOafR2P6bkQSCXu0DdHJo=; h=From:To:Cc:Subject:Date:From; b=AsVS/BlsvyqTkSApsjXroGFhXy1yU8Hdajje2fjqVXSu+15NW1sIr2nVuBF53M5Zu /M10J1AyF1In/qIpHCbEvfCIBxCc+h5X6zQiwk02qWknfMz2q4rlr04Olo2IJlXPoH 7xFXNEAc+Tm6n3sULOLSIWEvqfqvbJQBWsenHMiuGnUlllWDiIsaHPbKzB2Wav3n6z 9AG9cDrGXMPbjUQzN2KAxTSr5kCoc0dL9a9OIWHcbaaLoPErA/PwIx5gn3dDMIrPSB wgcH20ERggODd6WeYvBYvmNxZMJYhZHApho02uFZ4M1s2KXWArpt4zzL3pBCEP3lYi ntPYU76dqDnyQ== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjWv10GCz6tm6; Mon, 25 Jan 2021 22:23:06 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:45 -0500 Message-Id: <20210125212248.4749-2-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 (molequeue): New variable. --- gnu/packages/chemistry.scm | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 4ac7a90c87..2b54df564e 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -267,6 +267,35 @@ analogy is that InChI is the bar-code for chemistry and chemical structures.") biological structures.") (license license:expat))) +(define-public molequeue + (package + (name "molequeue") + (version "0.9.0") + (source + (origin + (method url-fetch) + (uri (string-append "https://github.com/OpenChemistry/molequeue/" + "releases/download/" version "/molequeue-" + version ".tar.bz2")) + (sha256 + (base32 + "1w1fgxzqrb5yxvpmnc3c9ymnvixy0z1nfafkd9whg9zw8nbgl998")))) + (build-system cmake-build-system) + (inputs + `(("qtbase" ,qtbase))) + ;; TODO: Enable tests. + (arguments + '(#:tests? #f)) + (home-page "https://www.openchemistry.org/projects/molequeue/") + (synopsis "Application for coordinating computational jobs") + (description "MoleQueue is a system-tray resident desktop application for +abstracting, managing, and coordinating the execution of tasks both locally and + on remote computational resources. Users can set up local and remote queues +that describe where the task will be executed. Each queue can have programs, +with templates to facilitate the execution of the program. Input files can be +staged, and output files collected using a standard interface.") + (license license:bsd-3))) + (define with-numpy-1.8 (package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8))))