From patchwork Mon Oct 3 00:19:54 2022 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: David Elsing X-Patchwork-Id: 6191 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 7696327BBEA; Mon, 3 Oct 2022 01:51:17 +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=-2.7 required=5.0 tests=BAYES_00,DKIM_INVALID, DKIM_SIGNED,MAILING_LIST_MULTI,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 E1B0527BBEA for ; Mon, 3 Oct 2022 01:51:16 +0100 (BST) Received: from localhost ([::1]:36822 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1of9fv-0001m8-Pf for patchwork@mira.cbaines.net; Sun, 02 Oct 2022 20:51:15 -0400 Received: from eggs.gnu.org ([2001:470:142:3::10]:35924) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1of9Cj-0007tW-Pz for guix-patches@gnu.org; Sun, 02 Oct 2022 20:21:05 -0400 Received: from debbugs.gnu.org ([209.51.188.43]:49316) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1of9Cj-0001yK-Hn for guix-patches@gnu.org; Sun, 02 Oct 2022 20:21:05 -0400 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1of9Cj-00074h-Cn for guix-patches@gnu.org; Sun, 02 Oct 2022 20:21:05 -0400 X-Loop: help-debbugs@gnu.org Subject: [bug#58261] [PATCH 09/11] gnu: Add coordgenlibs. Resent-From: David Elsing Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 03 Oct 2022 00:21:05 +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=B58261.166475642027046 (code B ref 58261); Mon, 03 Oct 2022 00:21:05 +0000 Received: (at 58261) by debbugs.gnu.org; 3 Oct 2022 00:20:20 +0000 Received: from localhost ([127.0.0.1]:48379 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1of9Bz-000723-Fb for submit@debbugs.gnu.org; Sun, 02 Oct 2022 20:20:19 -0400 Received: from mout01.posteo.de ([185.67.36.65]:38221) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1of9Bv-00070H-HQ for 58261@debbugs.gnu.org; Sun, 02 Oct 2022 20:20:16 -0400 Received: from submission (posteo.de [185.67.36.169]) by mout01.posteo.de (Postfix) with ESMTPS id 0A461240034 for <58261@debbugs.gnu.org>; Mon, 3 Oct 2022 02:20:10 +0200 (CEST) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1664756410; bh=Wi3XIZGCXpqwCWUL1rOoBvACS52zhpOMCRULdDB4dvs=; h=From:To:Cc:Subject:Date:From; b=dQU2Mf7REzwEhN5VyATXKm3CfoB+CxXpsLTQ6zzvk6M0gFJp+ocOVo3HMtGsDNYB9 95EcV+G3rXrjA9gtT/nEgQQQBvD723oMz9o7B6cwq90rBgs9cyFRykatIWGRnh52BP 9qimkc9GNl0aahuzduypzIkUead+cZof1JVcNOqD+w82/kFo5whZe/8szFFXBpbWbT OQt0TEQYcIGHg8sfkiWLXoKfq2WhAC+t+k2giPMacml1yXbQhZG/Gqt6pPWnV1xRXs MmrVvpPloDNkBfDxlDmUOxucj76s3uCmA08rzUTFUJl5i7kbZ4QevDoqpCwjF1sAPf P80knaqs8eN9g== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4MghLK4W4wz6tmX; Mon, 3 Oct 2022 02:20:09 +0200 (CEST) From: David Elsing Date: Mon, 3 Oct 2022 00:19:54 +0000 Message-Id: In-Reply-To: References: MIME-Version: 1.0 X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list X-Mailman-Approved-At: Sun, 02 Oct 2022 20:50:23 -0400 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 | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 4d8ce66230..cc26aa329a 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -790,3 +790,30 @@ (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 coordinate generation") + (description "@code{coordgenlibs} contains algorithms to generate 2D +coordinates. It has an emphasis on quality rather than speed.") + (license license:bsd-3)))