From mboxrd@z Thu Jan 1 00:00:00 1970 Return-Path: Received: from mp2 ([2001:41d0:2:4a6f::]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits)) by ms11 with LMTPS id oB7hI4c2D2DScQAA0tVLHw (envelope-from ) for ; Mon, 25 Jan 2021 21:22:15 +0000 Received: from aspmx1.migadu.com ([2001:41d0:2:4a6f::]) (using TLSv1.3 with cipher TLS_AES_256_GCM_SHA384 (256/256 bits)) by mp2 with LMTPS id IKiuH4c2D2AwIAAAB5/wlQ (envelope-from ) for ; Mon, 25 Jan 2021 21:22:15 +0000 Received: from lists.gnu.org (lists.gnu.org [209.51.188.17]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (No client certificate requested) by aspmx1.migadu.com (Postfix) with ESMTPS id 5912C9402C2 for ; Mon, 25 Jan 2021 21:22:12 +0000 (UTC) Received: from localhost ([::1]:49244 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49JL-0001e7-6F for larch@yhetil.org; Mon, 25 Jan 2021 16:22:11 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:44608) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49JC-0001dp-Hp for guix-patches@gnu.org; Mon, 25 Jan 2021 16:22:04 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56852) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49JC-0001Fa-BI for guix-patches@gnu.org; Mon, 25 Jan 2021 16:22:02 -0500 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1l49JC-0001Pa-6E for guix-patches@gnu.org; Mon, 25 Jan 2021 16:22:02 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 1/6] gnu: Add spglib. Resent-From: Kei Kebreau Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 25 Jan 2021 21:22:02 +0000 Resent-Message-ID: Resent-Sender: help-debbugs@gnu.org X-GNU-PR-Message: report 46107 X-GNU-PR-Package: guix-patches X-GNU-PR-Keywords: patch To: 46107@debbugs.gnu.org X-Debbugs-Original-To: guix-patches@gnu.org Received: via spool by submit@debbugs.gnu.org id=B.16116096655355 (code B ref -1); Mon, 25 Jan 2021 21:22:02 +0000 Received: (at submit) by debbugs.gnu.org; 25 Jan 2021 21:21:05 +0000 Received: from localhost ([127.0.0.1]:40165 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49IH-0001OJ-GD for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:21:05 -0500 Received: from lists.gnu.org ([209.51.188.17]:43362) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49IG-0001OC-9B for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:21:04 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:44336) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49IG-0001V4-3R for guix-patches@gnu.org; Mon, 25 Jan 2021 16:21:04 -0500 Received: from mout01.posteo.de ([185.67.36.65]:52676) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49ID-0000uf-JX for guix-patches@gnu.org; Mon, 25 Jan 2021 16:21:03 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id E597916005C for ; Mon, 25 Jan 2021 22:20:55 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609655; bh=bitKo9bBMdzOGbL+ze5908HzRCu9HcTuRcix0ebQVYw=; h=From:To:Cc:Subject:Date:From; b=OUc+l48YtQNHPyDrZc6xOJg+j3pevCmQz4c9nm1iXKezzhGsyNZ2yR5rB/UKm8zs8 oQpDti/aWTxsIIDY9Qms597dYqJN19dx2ZaCS6IcgT5lsSv+rRX5MbH6nUN0M14PBb PgvNJ+iXi4ZM9I3k8xZn4tiwAaRPAhRlIA+Gyu4kwP0zdNkIvtc/CZCjKyiLylISpn ST7qMz1DDeYU/KTRtaWQFPDUAs6/unWSxGqdkxrYkt9NDTavJXF9gfFhfzKc/foX0c dqlT8hQMgKAFyFZPUTEnRk3BaN0CNj/AD5ksXKkoxhlQR2fW2Hcg/vgYpmaqzoH+Dx 8/Icu/7E9MiyA== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjTL0XPcz6tm6; Mon, 25 Jan 2021 22:20:53 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:20:42 -0500 Message-Id: <20210125212042.4358-1-kkebreau@posteo.net> X-Mailer: git-send-email 2.29.2 MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Received-SPF: pass client-ip=185.67.36.65; envelope-from=kkebreau@posteo.net; helo=mout01.posteo.de X-Spam_score_int: -43 X-Spam_score: -4.4 X-Spam_bar: ---- X-Spam_report: (-4.4 / 5.0 requ) BAYES_00=-1.9, DKIM_SIGNED=0.1, DKIM_VALID=-0.1, DKIM_VALID_AU=-0.1, DKIM_VALID_EF=-0.1, RCVD_IN_DNSWL_MED=-2.3, RCVD_IN_MSPIKE_H4=0.001, RCVD_IN_MSPIKE_WL=0.001, SPF_HELO_NONE=0.001, SPF_PASS=-0.001 autolearn=ham autolearn_force=no X-Spam_action: no action 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+larch=yhetil.org@gnu.org Sender: "Guix-patches" X-Migadu-Flow: FLOW_IN X-Migadu-Spam-Score: 3.75 Authentication-Results: aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=OUc+l48Y; dmarc=fail reason="SPF not aligned (strict)" header.from=posteo.net (policy=none); spf=pass (aspmx1.migadu.com: domain of guix-patches-bounces@gnu.org designates 209.51.188.17 as permitted sender) smtp.mailfrom=guix-patches-bounces@gnu.org X-Migadu-Queue-Id: 5912C9402C2 X-Spam-Score: 3.75 X-Migadu-Scanner: scn1.migadu.com X-TUID: MrRfyzEQoEht * gnu/packages/chemistry.scm (spglib): New variable. --- gnu/packages/chemistry.scm | 45 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 45 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index ddbf5ca098..7a9b3069fa 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -29,6 +29,7 @@ #:use-module (guix git-download) #:use-module (gnu packages) #:use-module (gnu packages algebra) + #:use-module (gnu packages autotools) #:use-module (gnu packages boost) #:use-module (gnu packages check) #:use-module (gnu packages compression) @@ -464,3 +465,47 @@ chemical data. It's a collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.") (license license:gpl2))) + +(define-public spglib + (package + (name "spglib") + (version "1.16.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/spglib/spglib") + (commit (string-append "v" version)))) + (sha256 + (base32 "1kzc956m1pnazhz52vspqridlw72wd8x5l3dsilpdxl491aa2nws")) + (file-name (git-file-name name version)))) + (build-system gnu-build-system) + (native-inputs + `(("autoconf" ,autoconf) + ("automake" ,automake) + ("libtool" ,libtool))) + (arguments + '(#:test-target "check" + #:phases + (modify-phases %standard-phases + (replace 'bootstrap + (lambda _ + ;; These files are required by the Makefile, but not provided by + ;; the developers. + (for-each (lambda (file) (invoke "touch" file)) + '("NEWS" "README" "AUTHORS")) + (invoke "autoreconf" "-vi")))))) + (home-page "https://spglib.github.io/spglib/index.html") + (synopsis "Library for crystal symmetry search") + (description "Spglib is a library for finding and handling crystal +symmetries written in C. Spglib can be used to: + +@enumerate +@item Find symmetry operations +@item Identify space-group type +@item Wyckoff position assignment +@item Refine crystal structure +@item Find a primitive cell +@item Search irreducible k-points +@end enumerate") + (license license:bsd-3))) -- 2.29.2