From patchwork Mon Jan 25 21:20:42 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26640 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 A850D27BC1A; Mon, 25 Jan 2021 21:22:12 +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 60F6B27BC1B for ; Mon, 25 Jan 2021 21:22:11 +0000 (GMT) Received: from localhost ([::1]:49244 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49JK-0001e7-BY for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:22:10 -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 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+patchwork=mira.cbaines.net@gnu.org Sender: "Guix-patches" X-getmail-retrieved-from-mailbox: Patches * 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))) From patchwork Mon Jan 25 21:22:44 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26641 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 3C1BB27BC1A; Mon, 25 Jan 2021 21:24:22 +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 40FD427BC1B for ; Mon, 25 Jan 2021 21:24:21 +0000 (GMT) Received: from localhost ([::1]:49572 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49LQ-00026W-DM for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:20 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45214) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49L8-00025z-JF for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:02 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56875) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L8-0001UY-Bo 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 1l49L8-0001UG-8Q for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:02 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 2/6] gnu: Add mmtf-cpp. References: <20210125212042.4358-1-kkebreau@posteo.net> In-Reply-To: <20210125212042.4358-1-kkebreau@posteo.net> 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=B46107.16116097965600 (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]:40171 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KO-0001SF-07 for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:16 -0500 Received: from mout01.posteo.de ([185.67.36.65]:39117) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KL-0001Rq-7a 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 D996C160065 for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:06 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609786; bh=WqriT4z8BSO7KY0QnCMROIW23uZMxOotJZQ/p5JZIYM=; h=From:To:Cc:Subject:Date:From; b=FNa1Yhj4DRPieFFY6jE55S4iHvovwQDLPObALclm1u2fIowbY1QHyV2IhS/wMuCt6 Q53RwAFRkY2bk6KbMI8uOy4gWR1aHrca1/dWtk+GSMqTc69/kjQoexQMViF+/MWccn +s3UQKK7fikdVq/79nfYbX3GoiAheV3wHyOdFZGVeSa1lnx7TKCh9o4jD5jnzLwoOZ rKYtoi5+wK3Sndje40cFAzvlO75VnOwoa94mRqIhepvFNIIarL37zuRGT4/4eYepLr sKH+qgnbNADfmTTlY4zrOsRJ2b0TIwTjIbD58sUGjoFKm82AV2hDVUgqBdbOgXP8by 8q7k6V8VMhVmQ== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjWs0b7Gz6tm6; Mon, 25 Jan 2021 22:23:04 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:44 -0500 Message-Id: <20210125212248.4749-1-kkebreau@posteo.net> X-Mailer: git-send-email 2.29.2 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 (mmtf-cpp): New variable. --- gnu/packages/chemistry.scm | 25 +++++++++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 7a9b3069fa..4ac7a90c87 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -242,6 +242,31 @@ analogy is that InChI is the bar-code for chemistry and chemical structures.") "file://LICENCE" "See LICENCE in the distribution.")))) +(define-public mmtf-cpp + (package + (name "mmtf-cpp") + (version "1.0.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/rcsb/mmtf-cpp") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "17ylramda69plf5w0v5hxbl4ggkdi5s15z55cv0pljl12yvyva8l")))) + (build-system cmake-build-system) + ;; Tests require the soon-to-be-deprecated version 1 of the catch-framework. + (arguments + '(#:tests? #f)) + (home-page "https://mmtf.rcsb.org/") + (synopsis "C++ API for the Macromolecular Transmission Format") + (description "This package is a library for the +@acronym{MMTF,macromolecular transmission format}, a binary encoding of +biological structures.") + (license license:expat))) + (define with-numpy-1.8 (package-input-rewriting `((,python2-numpy . ,python2-numpy-1.8)))) 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)))) From patchwork Mon Jan 25 21:22:46 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26645 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 27A2227BC1B; Mon, 25 Jan 2021 21:24:36 +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 ADD7327BC1A for ; Mon, 25 Jan 2021 21:24:35 +0000 (GMT) Received: from localhost ([::1]:50352 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49Le-0002UJ-UF for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:34 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45220) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49L9-00026E-D7 for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56877) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L9-0001Un-4x for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1l49L9-0001UV-1n for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 4/6] gnu: Add libmsym. Resent-From: Kei Kebreau Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 25 Jan 2021 21:24:03 +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=B46107.16116098015634 (code B ref 46107); Mon, 25 Jan 2021 21:24:03 +0000 Received: (at 46107) by debbugs.gnu.org; 25 Jan 2021 21:23:21 +0000 Received: from localhost ([127.0.0.1]:40178 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KS-0001Sn-Lk for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:20 -0500 Received: from mout01.posteo.de ([185.67.36.65]:33869) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KO-0001Rw-1k for 46107@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:16 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id 6640216005C for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:10 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609790; bh=cmCeqJ4A0++XTHEkZi9sQtrw4g/ynTvaNNX7wV7qZp8=; h=From:To:Cc:Subject:Date:From; b=o3JGu8zZqsjHpowNUMduknN7IM6DktSONsTIvQSPDs17+fV2zUBms6cNQr3CKG8vg aEVsaXRzdJg+IBrLT8qNy7IyBw1DmM52tNOwxOqo0lEuxl1x7mxxe2HNdn/2PMWAkC f6mXac8R/SpaUFyWN7bZSm9uwfiSBBynytaPrkW0i4zgTkG2uVptRAmrSpsCOABRS5 AexVnx/UOtIw2KCgsJNSWWHr9B1cOfpvWYWSbNkmMPOwrgpoi8PdbIVgp0j0A2GKG+ LTvkX8QAHTcftpb8CSd36Twj9Jkty8q8xtvO4TvDZxWMcOZeKcGgknBV2bQTv4jRVS saqbnaLSVPPuQ== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjWx1Lr5z6tm6; Mon, 25 Jan 2021 22:23:09 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:46 -0500 Message-Id: <20210125212248.4749-3-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 (libmsym): New variable. --- gnu/packages/chemistry.scm | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 2b54df564e..73aed08d43 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -242,6 +242,30 @@ analogy is that InChI is the bar-code for chemistry and chemical structures.") "file://LICENCE" "See LICENCE in the distribution.")))) +(define-public libmsym + (package + (name "libmsym") + (version "0.2.3") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/mcodev31/libmsym") + (commit (string-append "v" version)))) + (sha256 + (base32 + "0a9j28irdsr461qpzlc9z1yjyb9kp64fh5zw7ylspc9zn3189qwk")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (arguments + '(#:configure-flags '("-DBUILD_SHARED_LIBS=ON") + #:tests? #f)) ; no check target + (home-page "https://github.com/mcodev31/libmsym") + (synopsis "C library dealing with point group symmetry in molecules") + (description "libmsym is a C library dealing with point group symmetry in +molecules.") + (license license:expat))) + (define-public mmtf-cpp (package (name "mmtf-cpp") From patchwork Mon Jan 25 21:22:47 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26644 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 5D72227BC1C; Mon, 25 Jan 2021 21:24:33 +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 D613B27BC1A for ; Mon, 25 Jan 2021 21:24:32 +0000 (GMT) Received: from localhost ([::1]:50072 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49Lb-0002Ms-Vd for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:32 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45224) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49L9-00026N-PC for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56878) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L9-0001Ux-Hu for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1l49L9-0001Ud-E6 for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 5/6] gnu: Add avogadrolibs. Resent-From: Kei Kebreau Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 25 Jan 2021 21:24:03 +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=B46107.16116098015643 (code B ref 46107); Mon, 25 Jan 2021 21:24:03 +0000 Received: (at 46107) by debbugs.gnu.org; 25 Jan 2021 21:23:21 +0000 Received: from localhost ([127.0.0.1]:40180 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KS-0001Sp-V3 for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:21 -0500 Received: from mout01.posteo.de ([185.67.36.65]:60536) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KP-0001Rz-GM for 46107@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:18 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id D5D4F16005F for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:11 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609791; bh=I32rfNiwQ3esxYHTyBMybQ55FNmIyq4PaGlqLXaFMps=; h=From:To:Cc:Subject:Date:From; b=NoGTTb/cPb/SNFEwgO+xPDBMx6CZRUjUMfzYqkGfGbSVwfueHGXvf8vBkfDrPqi0z Xfj7firwF7g7K1FiT1/jleVQKzTnMXa2ivlaCtRUqGHmPLmMNF/fPwAaWeGcZbuxOn ZcNN7N3nRsoFYdqegKSt7udOKb82LWjtgERoXdE418CSaMBzv1cNAIbUDTQ8CJ1XL1 TUdy8AWqVCQfgA0uk66C3WIYpiw8UFLYWMx6XNOdsjriFfQCGi9SfnU52H547QuoQ+ kmJvoLlP07sE/3lJU5uj9whJSVTsYvKwLkE1Ut/kJdur/Z+Tjxx8j+YUOVu7HAqzhp Li2aXGzLX46bg== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjWy50vBz6tm6; Mon, 25 Jan 2021 22:23:10 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:47 -0500 Message-Id: <20210125212248.4749-4-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 (avogadrolibs): New variable. --- gnu/packages/chemistry.scm | 44 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 73aed08d43..9d4c6f07fa 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -30,6 +30,7 @@ #:use-module (gnu packages) #:use-module (gnu packages algebra) #:use-module (gnu packages autotools) + #:use-module (gnu packages backup) #:use-module (gnu packages boost) #:use-module (gnu packages check) #:use-module (gnu packages compression) @@ -44,6 +45,7 @@ #:use-module (gnu packages python) #:use-module (gnu packages python-xyz) #:use-module (gnu packages qt) + #:use-module (gnu packages serialization) #:use-module (gnu packages sphinx) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) @@ -135,6 +137,48 @@ science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.") (license license:gpl2+))) +(define-public avogadrolibs + (package + (name "avogadrolibs") + (version "1.93.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/OpenChemistry/avogadrolibs") + (commit version))) + (sha256 + (base32 "1xivga626n5acnmwmym8svl0pdri8hkp59czf04ri2zflnviyh39")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (native-inputs + `(("eigen" ,eigen) + ("mmtf-cpp" ,mmtf-cpp) + ("msgpack" ,msgpack) + ("googletest" ,googletest) + ("pkg-config" ,pkg-config) + ("pybind11" ,pybind11))) + (inputs + `(("glew" ,glew) + ("libarchive" ,libarchive) + ("libmsym" ,libmsym) + ("molequeue" ,molequeue) + ("python" ,python) + ("spglib" ,spglib) + ("qtbase" ,qtbase))) + (arguments + '(#:configure-flags (list "-DENABLE_TESTING=ON" + (string-append "-DSPGLIB_INCLUDE_DIR=" + (assoc-ref %build-inputs "spglib") + "/include")))) + (home-page "https://www.openchemistry.org/projects/avogadro2/") + (synopsis "Libraries for chemistry, bioinformatics, and related areas") + (description + "Avogadro libraries provide 3D rendering, visualization, analysis and data +processing useful in computational chemistry, molecular modeling, +bioinformatics, materials science, and related areas.") + (license license:bsd-3))) + (define-public domainfinder (package (name "domainfinder") From patchwork Mon Jan 25 21:22:48 2021 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit X-Patchwork-Submitter: Kei Kebreau X-Patchwork-Id: 26642 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 7F96B27BC1B; Mon, 25 Jan 2021 21:24:26 +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 0A93527BC1A for ; Mon, 25 Jan 2021 21:24:26 +0000 (GMT) Received: from localhost ([::1]:49602 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1l49LV-00027g-4I for patchwork@mira.cbaines.net; Mon, 25 Jan 2021 16:24:25 -0500 Received: from eggs.gnu.org ([2001:470:142:3::10]:45226) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1l49LA-00026l-55 for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:04 -0500 Received: from debbugs.gnu.org ([209.51.188.43]:56879) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1l49L9-0001V3-Tj for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1l49L9-0001Uk-QN for guix-patches@gnu.org; Mon, 25 Jan 2021 16:24:03 -0500 X-Loop: help-debbugs@gnu.org Subject: [bug#46107] [PATCH 6/6] gnu: Add avogadro2. Resent-From: Kei Kebreau Original-Sender: "Debbugs-submit" Resent-CC: guix-patches@gnu.org Resent-Date: Mon, 25 Jan 2021 21:24:03 +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=B46107.16116098015650 (code B ref 46107); Mon, 25 Jan 2021 21:24:03 +0000 Received: (at 46107) by debbugs.gnu.org; 25 Jan 2021 21:23:21 +0000 Received: from localhost ([127.0.0.1]:40182 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KT-0001Sy-7w for submit@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:21 -0500 Received: from mout01.posteo.de ([185.67.36.65]:42067) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1l49KR-0001S2-Gp for 46107@debbugs.gnu.org; Mon, 25 Jan 2021 16:23:20 -0500 Received: from submission (posteo.de [89.146.220.130]) by mout01.posteo.de (Postfix) with ESMTPS id BA13A16005F for <46107@debbugs.gnu.org>; Mon, 25 Jan 2021 22:23:13 +0100 (CET) DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/simple; d=posteo.net; s=2017; t=1611609793; bh=TGciOsk6S6nOxiv6GIDYXyb399JsXl710pwTCQbt7Lw=; h=From:To:Cc:Subject:Date:From; b=YLXr2m92J1LXwPSEGQTTo7h00Vd3EaQtfLox1TtLeP1uoLHvnmuyHOldH0sReIVW5 m158YPhsJcGKzXdDQnpERLs3fzJsmoGFLOll+Acf5Umz2Gh5G8NeuZTPpw96brfuYM JDhhu++xrXud4MRYFy+SAb6rf9Z5baD2ZFJtY62qkhfFfn2H/MWelx289+lasnGqvH jP7pLIk6Wup9Be0+CVmge0wFNqzLx6irV/7j8PkfJ7fTdyfzrfIk9Xo27lt9QC2dgt Z6Y3OzMH6NjTOr7VRhyrAOjlKNzAmnDH8MciwhfnAEirCrIT2rYtv/dNrNbee6BuO7 3kHh5HQ3k0GSw== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4DPjX04FFKz6tmG; Mon, 25 Jan 2021 22:23:12 +0100 (CET) From: Kei Kebreau Date: Mon, 25 Jan 2021 16:22:48 -0500 Message-Id: <20210125212248.4749-5-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 (avogadro2): New variable. --- gnu/packages/chemistry.scm | 35 +++++++++++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 9d4c6f07fa..8fe51d79ee 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -179,6 +179,41 @@ processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.") (license license:bsd-3))) +(define-public avogadro2 + (package + (name "avogadro2") + (version "1.93.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/OpenChemistry/avogadroapp") + (commit version))) + (sha256 + (base32 + "1z3pjlwja778a1dmvx9aqz2hlw5q9g3kqxhm9slz08452600jsv7")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (native-inputs + `(("eigen" ,eigen) + ("pkg-config" ,pkg-config))) + (inputs + `(("avogadrolibs" ,avogadrolibs) + ("hdf5" ,hdf5) + ("molequeue" ,molequeue) + ("qtbase" ,qtbase))) + ;; TODO: Enable tests with "-DENABLE_TESTING" configure flag. + (arguments + '(#:tests? #f)) + (home-page "https://www.openchemistry.org/projects/avogadro2/") + (synopsis "Advanced molecule editor") + (description + "Avogadro 2 is an advanced molecule editor and visualizer designed for use +in computational chemistry, molecular modeling, bioinformatics, materials +science, and related areas. It offers flexible high quality rendering and a +powerful plugin architecture.") + (license license:bsd-3))) + (define-public domainfinder (package (name "domainfinder")