From patchwork Thu Oct 13 21:04:20 2022 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: David Elsing X-Patchwork-Id: 43394 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 E893727BBEA; Thu, 13 Oct 2022 22:09:10 +0100 (BST) X-Spam-Checker-Version: SpamAssassin 3.4.6 (2021-04-09) on mira.cbaines.net X-Spam-Level: X-Spam-Status: No, score=-3.7 required=5.0 tests=BAYES_00,DKIM_INVALID, DKIM_SIGNED,MAILING_LIST_MULTI,RCVD_IN_MSPIKE_H2,SPF_HELO_PASS, URIBL_BLOCKED autolearn=unavailable autolearn_force=no version=3.4.6 Received: from lists.gnu.org (lists.gnu.org [209.51.188.17]) by mira.cbaines.net (Postfix) with ESMTPS id A453927BBE9 for ; Thu, 13 Oct 2022 22:09:10 +0100 (BST) Received: from localhost ([::1]:33712 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1oj5S1-0006xS-S9 for patchwork@mira.cbaines.net; Thu, 13 Oct 2022 17:09:09 -0400 Received: from eggs.gnu.org ([2001:470:142:3::10]:35688) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1oj5P7-00033f-1e for guix-patches@gnu.org; Thu, 13 Oct 2022 17:06:10 -0400 Received: from debbugs.gnu.org ([209.51.188.43]:36094) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1oj5P3-0007V9-NX for guix-patches@gnu.org; Thu, 13 Oct 2022 17:06:06 -0400 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1oj5P3-0005nK-BQ for guix-patches@gnu.org; Thu, 13 Oct 2022 17:06:05 -0400 X-Loop: help-debbugs@gnu.org Subject: [bug#58261] [PATCH v3 11/15] gnu: Add coordgenlibs. Resent-From: David Elsing Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Thu, 13 Oct 2022 21:06:05 +0000 Resent-Message-ID: Resent-Sender: help-debbugs@gnu.org X-GNU-PR-Message: followup 58261 X-GNU-PR-Package: guix-patches X-GNU-PR-Keywords: patch To: 58261@debbugs.gnu.org Cc: David Elsing Received: via spool by 58261-submit@debbugs.gnu.org id=B58261.166569511922121 (code B ref 58261); Thu, 13 Oct 2022 21:06:05 +0000 Received: (at 58261) by debbugs.gnu.org; 13 Oct 2022 21:05:19 +0000 Received: from localhost ([127.0.0.1]:35153 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1oj5OJ-0005kc-5A for submit@debbugs.gnu.org; Thu, 13 Oct 2022 17:05:19 -0400 Received: from mout02.posteo.de ([185.67.36.66]:55181) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1oj5Nz-0005hP-6P for 58261@debbugs.gnu.org; Thu, 13 Oct 2022 17:04:59 -0400 Received: from submission (posteo.de [185.67.36.169]) by mout02.posteo.de (Postfix) with ESMTPS id AD583240103 for <58261@debbugs.gnu.org>; Thu, 13 Oct 2022 23:04:53 +0200 (CEST) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1665695093; bh=8byrgJxPEs3MjxtUlkCioVgZjZ/SfO6Ge5c8/pjNbhg=; h=From:To:Cc:Subject:Date:From; b=KEgUo+d1t6vDtcIH+zvb7OzpTJpBjiFdZj4DQgGhQ6qajvritEIiZU35bRxbwQbpE kHlClc3BMuvlS+rfpr842g0S5ottOQXyM8EvM8NDN9DCAuv95vUzd9d6BmGpdhZz+o S3qBqqMMrY9OmzU9e0+vZAVfsctB5i+yJVyObJg0WoF8XCHOAlMBIHAbyQ4mSl/RWw 91jPcKkbwEMSfSYm1xAUUU79l64OTAGAcKgYV+cdKDyeF1k2IkXspUzYR6m2a/W7an PZx52G2kBOpAHawt+jFtpTUjkEro000tnNzKdvEj+HHQAw1EmCfk5CjVo1ouJgKshR V1w40HsUvsgpA== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4MpMTx2GSFz6tmH; Thu, 13 Oct 2022 23:04:53 +0200 (CEST) From: David Elsing Date: Thu, 13 Oct 2022 21:04:20 +0000 Message-Id: <20221013210424.993-12-david.elsing@posteo.net> In-Reply-To: <20221007152148.32591-1-david.elsing@posteo.net> References: <20221007152148.32591-1-david.elsing@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: , Errors-To: guix-patches-bounces+patchwork=mira.cbaines.net@gnu.org Sender: "Guix-patches" X-getmail-retrieved-from-mailbox: Patches * gnu/packages/chemistry.scm (coordgenlibs): New variable. --- gnu/packages/chemistry.scm | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 0712c44ad9..4da1bc10f1 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -792,3 +792,31 @@ (define-public maeparser (synopsis "Maestro file parser") (description "maeparser is a parser for Schrodinger Maestro files.") (license license:expat))) + +(define-public coordgenlibs + (package + (name "coordgenlibs") + (version "3.0.1") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/schrodinger/coordgenlibs/") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "0d09x3v38i9y184bml020bq7xizdrdwng38qmdxlplzfhqkjdidv")))) + (build-system cmake-build-system) + (native-inputs (list boost)) + (inputs (list maeparser)) + (arguments + (list + #:configure-flags + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF" + "-DCOORDGEN_USE_MAEPARSER=ON"))) + (home-page "https://github.com/schrodinger/coordgenlibs/") + (synopsis "2D molecule coordinate generation") + (description "@code{coordgenlibs} contains algorithms to generate 2D +coordinates of molecules including macrocycles and metal complexes. It has an +emphasis on quality rather than speed.") + (license license:bsd-3)))