From patchwork Fri Oct 7 15:21:45 2022 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: David Elsing X-Patchwork-Id: 43194 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 3748E27BBEA; Fri, 7 Oct 2022 16:57:26 +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 DD6FF27BBE9 for ; Fri, 7 Oct 2022 16:57:25 +0100 (BST) Received: from localhost ([::1]:46978 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1ogpj2-0008Qg-0p for patchwork@mira.cbaines.net; Fri, 07 Oct 2022 11:57:24 -0400 Received: from eggs.gnu.org ([2001:470:142:3::10]:44098) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1ogpBo-0002Xy-R7 for guix-patches@gnu.org; Fri, 07 Oct 2022 11:23:04 -0400 Received: from debbugs.gnu.org ([209.51.188.43]:38113) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1ogpBo-0005qN-Ho for guix-patches@gnu.org; Fri, 07 Oct 2022 11:23:04 -0400 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1ogpBo-0005ob-Ct for guix-patches@gnu.org; Fri, 07 Oct 2022 11:23:04 -0400 X-Loop: help-debbugs@gnu.org Subject: [bug#58261] [PATCH v2 08/13] gnu: Add maeparser. Resent-From: David Elsing Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Fri, 07 Oct 2022 15:23:04 +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=B58261.166515615622200 (code B ref 58261); Fri, 07 Oct 2022 15:23:04 +0000 Received: (at 58261) by debbugs.gnu.org; 7 Oct 2022 15:22:36 +0000 Received: from localhost ([127.0.0.1]:37170 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1ogpBL-0005lu-JV for submit@debbugs.gnu.org; Fri, 07 Oct 2022 11:22:35 -0400 Received: from mout01.posteo.de ([185.67.36.65]:43585) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1ogpAu-0005jb-3x for 58261@debbugs.gnu.org; Fri, 07 Oct 2022 11:22:09 -0400 Received: from submission (posteo.de [185.67.36.169]) by mout01.posteo.de (Postfix) with ESMTPS id 904D7240027 for <58261@debbugs.gnu.org>; Fri, 7 Oct 2022 17:22:02 +0200 (CEST) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1665156122; bh=BFlnFQcV4yZCs/PmTqzfgB7TdPqRqQobZ/Lec/u/Mvk=; h=From:To:Cc:Subject:Date:From; b=m+6ajeSUJm0oG1ovjIiyx6jxuOzhjcZSqiXsxfkZFxWn0T+VhP1X0RxU4J3ENhy4V 8Hyn1QW9V/eUP2wuoSgsfm8AbCCzQDc1c9Q4Vl9BzEh0FxODWcYC201TqaE2MkGxQ+ bwbvX2Klg1vhIwV8hFefXV6o3l4deDynXXcdFSfJh8YxX0qRv58Bc/zi/YvY0sQeZz wSgOpfaEQRvxYCyp4K2s2e9jCekwAXbzaQG6PhIrgjwY4wFTRezvm2i/hLAALQbV5i aKjrJZ89LkOxz1h0E5bLQD09NYAykZNYfffVmxf/fRsYJLpaQopsUusOxaE1UzQX6H zsEwQssGGQNXQ== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4MkX960z9Dz6tpd; Fri, 7 Oct 2022 17:22:02 +0200 (CEST) From: David Elsing Date: Fri, 7 Oct 2022 15:21:45 +0000 Message-Id: <20221007152148.32591-9-david.elsing@posteo.net> In-Reply-To: References: 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 (maeparser): New variable. --- gnu/packages/chemistry.scm | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 681e026186..6eb1e4a694 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -770,3 +770,24 @@ (define-public freesasa parameterized to arbitrary precision, and for high resolution versions of the algorithms, the calculations give identical results.") (license license:expat))) + +(define-public maeparser + (package + (name "maeparser") + (version "1.3.0") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/schrodinger/maeparser") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "1yv4y5hn49fhylziigsg922bb244lb57p69r7vg9q899zd3l5b7l")))) + (build-system cmake-build-system) + (native-inputs (list boost)) + (inputs (list zlib)) + (home-page "https://github.com/schrodinger/maeparser") + (synopsis "Maestro file parser") + (description "maeparser is a parser for Schrodinger Maestro files.") + (license license:expat)))