From patchwork Mon Oct 3 00:19:55 2022 Content-Type: text/plain; charset="utf-8" MIME-Version: 1.0 Content-Transfer-Encoding: 8bit X-Patchwork-Submitter: David Elsing X-Patchwork-Id: 6193 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 3278327BBE9; Mon, 3 Oct 2022 01:51:18 +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 2459627BBEB for ; Mon, 3 Oct 2022 01:51:17 +0100 (BST) Received: from localhost ([::1]:36824 helo=lists1p.gnu.org) by lists.gnu.org with esmtp (Exim 4.90_1) (envelope-from ) id 1of9fw-0001nR-0F for patchwork@mira.cbaines.net; Sun, 02 Oct 2022 20:51:16 -0400 Received: from eggs.gnu.org ([2001:470:142:3::10]:35926) by lists.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_256_GCM_SHA384:256) (Exim 4.90_1) (envelope-from ) id 1of9Ck-0007u0-8U for guix-patches@gnu.org; Sun, 02 Oct 2022 20:21:06 -0400 Received: from debbugs.gnu.org ([209.51.188.43]:49317) by eggs.gnu.org with esmtps (TLS1.2:ECDHE_RSA_AES_128_GCM_SHA256:128) (Exim 4.90_1) (envelope-from ) id 1of9Ck-0001yR-0M for guix-patches@gnu.org; Sun, 02 Oct 2022 20:21:06 -0400 Received: from Debian-debbugs by debbugs.gnu.org with local (Exim 4.84_2) (envelope-from ) id 1of9Cj-00074p-S0 for guix-patches@gnu.org; Sun, 02 Oct 2022 20:21:05 -0400 X-Loop: help-debbugs@gnu.org Subject: [bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind. 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=B58261.166475642027053 (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]:48381 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1of9Bz-00072B-Ro for submit@debbugs.gnu.org; Sun, 02 Oct 2022 20:20:20 -0400 Received: from mout02.posteo.de ([185.67.36.66]:44979) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1of9Bw-00070W-9y for 58261@debbugs.gnu.org; Sun, 02 Oct 2022 20:20:17 -0400 Received: from submission (posteo.de [185.67.36.169]) by mout02.posteo.de (Postfix) with ESMTPS id C8B8F24010A 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=JXFEynUgVbw+BZqjCMHclQgbR1nHhXHS1ZMiU6a8uIo=; h=From:To:Cc:Subject:Date:From; b=kiOFbXOyYfRNXVqVDDu5lusR0Ue7g76tLmODW1wD3k1S0S2G+s6DKAR7U7cz0cM72 RAUANZoEfrZQGRuu57XRyEL+rCHadf1DS+OaAeXgsWKOzyTngo/OJ4+K+WCeFdvSaE UjBH7SsdVlrwe8cDlVJzQ6R1zbRX6izsnrUUTC1FCbF1J/bwV42c9/AkrwNTVWyE8i ZIeEtRpmkb9S8W3TruclwJ1nVgkctY8BGBtxSQVIfYFiBel2Ja9PlnjIrvwYLoyMBM LTGzgKqxPtCHMQcjhoKjZzekHCXlTtNNrJRoEIO4H2nMdsu0KrHrQrPkx4G+1AW/Dp 2TSI3NCulRcXQ== Received: from customer (localhost [127.0.0.1]) by submission (posteo.de) with ESMTPSA id 4MghLL327Gz9rxD; Mon, 3 Oct 2022 02:20:10 +0200 (CEST) From: David Elsing Date: Mon, 3 Oct 2022 00:19:55 +0000 Message-Id: <616241998ff984b1e7c074c0aa89e7187b3cfc72.1664725832.git.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-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 (yaehmop-tightbind): New variable. --- gnu/packages/chemistry.scm | 82 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 82 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index cc26aa329a..a39deff4bf 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -42,6 +42,7 @@ (define-module (gnu packages chemistry) #:use-module (gnu packages documentation) #:use-module (gnu packages flex) #:use-module (gnu packages fontutils) + #:use-module (gnu packages gcc) #:use-module (gnu packages gl) #:use-module (gnu packages graphviz) #:use-module (gnu packages gv) @@ -817,3 +818,84 @@ (define-public coordgenlibs (description "@code{coordgenlibs} contains algorithms to generate 2D coordinates. It has an emphasis on quality rather than speed.") (license license:bsd-3))) + +(define-public yaehmop-tightbind + (package + (name "yaehmop-tightbind") + (version "2022.09.1") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/greglandrum/yaehmop") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "1x0d75m1hgdb411fiv7c5bwq1n4y0swrll0gigh8v5c73kjxrja0")) + (modules '((guix build utils))) + (snippet + '(begin + (delete-file-recursively "docs") + (delete-file-recursively "examples") + (delete-file-recursively "viewkel") + (delete-file-recursively "tightbind/f2c_files") + (delete-file "tightbind/diag.c") + (delete-file "tightbind/cboris.c") + (delete-file "tightbind/abfns.c") + (delete-file "tightbind/lovlap.c") + #t)))) + (build-system cmake-build-system) + (native-inputs (list gfortran)) + (inputs (list openblas)) + (arguments + (list + #:configure-flags + #~(list + "-DUSE_BLAS_LAPACK=ON" + (string-append "-DPARM_FILE_LOC=" #$output + "/share/" #$name "-" #$version "/eht_parms.dat") + "-DBIND_EXE_NAME=yaehmop-bind") + #:phases + #~(modify-phases %standard-phases + (add-after 'unpack 'chdir + (lambda _ + (chdir "tightbind") + #t)) + (add-after 'chdir 'patch-fortran-functions + (lambda _ + (substitute* '("mov.c" "prototypes.h") + (("lovlap\\(") "lovlap_(") + (("abfns\\(") "abfns_(")) + #t)) + (add-after 'chdir 'patch-cmake + (lambda _ + (substitute* "CMakeLists.txt" + (("project\\(yaehmop C\\)") "project(yaehmop C Fortran)") + (("abfns.c") "fortran77/abfns.f") + (("lovlap.c") "fortran77/lovlap.f") + (("(set\\(PARM_FILE_LOC.*)\\)" all init) + (string-append init " CACHE STRING \"\")")) + (("add_library\\(yaehmop_eht" lib) + (string-append lib " SHARED ")) + (("target_link_libraries\\(test_eht \\$\\{LAPACK_LIBRARIES\\}.*" + all) + (string-append all "\ntarget_link_libraries(yaehmop_eht " + "${LAPACK_LIBRARIES})\n"))) + #t)) + (add-after 'install 'install-eht-parms + (lambda _ + (install-file "../tightbind/eht_parms.dat" + (string-append #$output "/share/" + #$name "-" #$version)) + #t)) + (delete 'check) + (add-after 'install-eht-parms 'check + (lambda* (#:key tests? #:allow-other-keys) + (when tests? + (invoke "./test_eht")) + #t))))) + (home-page "https://github.com/greglandrum/yaehmop") + (synopsis "Yet Another extended Hueckel Molecular Orbital Package") + (description "@code{YAeHMOP} contains a program and library for performing +extended Hückel calculations.") + (license license:bsd-2)))