From unknown Thu Jun 12 08:37:19 2025 Content-Disposition: inline Content-Transfer-Encoding: quoted-printable MIME-Version: 1.0 X-Mailer: MIME-tools 5.509 (Entity 5.509) Content-Type: text/plain; charset=utf-8 From: bug#32691 <32691@debbugs.gnu.org> To: bug#32691 <32691@debbugs.gnu.org> Subject: Status: OpenMolcas Reply-To: bug#32691 <32691@debbugs.gnu.org> Date: Thu, 12 Jun 2025 15:37:19 +0000 retitle 32691 OpenMolcas reassign 32691 guix submitter 32691 Eric Brown severity 32691 normal thanks From debbugs-submit-bounces@debbugs.gnu.org Tue Sep 11 00:24:39 2018 Received: (at submit) by debbugs.gnu.org; 11 Sep 2018 04:24:39 +0000 Received: from localhost ([127.0.0.1]:36013 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1fzaE6-0004YG-LZ for submit@debbugs.gnu.org; Tue, 11 Sep 2018 00:24:38 -0400 Received: from eggs.gnu.org ([208.118.235.92]:45821) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1fzaDz-0004Xy-Vb for submit@debbugs.gnu.org; Tue, 11 Sep 2018 00:24:32 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1fzaDq-0006pN-41 for submit@debbugs.gnu.org; Tue, 11 Sep 2018 00:24:22 -0400 X-Spam-Checker-Version: SpamAssassin 3.3.2 (2011-06-06) on eggs.gnu.org X-Spam-Level: X-Spam-Status: No, score=0.8 required=5.0 tests=BAYES_50,FREEMAIL_FROM, T_DKIM_INVALID autolearn=disabled version=3.3.2 Received: from lists.gnu.org ([2001:4830:134:3::11]:51993) by eggs.gnu.org with esmtps (TLS1.0:RSA_AES_256_CBC_SHA1:32) (Exim 4.71) (envelope-from ) id 1fzaDk-0006nD-EW for submit@debbugs.gnu.org; Tue, 11 Sep 2018 00:24:15 -0400 Received: from eggs.gnu.org ([2001:4830:134:3::10]:38328) by lists.gnu.org with esmtp (Exim 4.71) (envelope-from ) id 1fzaDd-0004fA-Ij for bug-guix@gnu.org; Tue, 11 Sep 2018 00:24:12 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1fzaDS-0006fU-Ju for bug-guix@gnu.org; Tue, 11 Sep 2018 00:24:02 -0400 Received: from out1-smtp.messagingengine.com ([66.111.4.25]:39639) by eggs.gnu.org with esmtps (TLS1.0:DHE_RSA_AES_256_CBC_SHA1:32) (Exim 4.71) (envelope-from ) id 1fzaDK-0006bY-Tq for bug-guix@gnu.org; Tue, 11 Sep 2018 00:23:49 -0400 Received: from compute7.internal (compute7.nyi.internal [10.202.2.47]) by mailout.nyi.internal (Postfix) with ESMTP id 4CA1D21F05 for ; Tue, 11 Sep 2018 00:23:44 -0400 (EDT) Received: from mailfrontend2 ([10.202.2.163]) by compute7.internal (MEProxy); Tue, 11 Sep 2018 00:23:44 -0400 DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=fastmail.com; h= content-type:date:from:message-id:mime-version:subject:to :x-me-sender:x-me-sender:x-sasl-enc; s=fm3; bh=LW8qa67UpfVyxARM1 i5MTtjWGDErvWBG6dp6mEKnFpg=; b=i3bQ4tmzUfAquAXpZvEKmRdj023RsDB/G VyGtrt89lDiwyPnAgW64sVfgM6BxQu2MtKI51uREq5acehszc5cG/vMb9Vwd884q YaC2rGbxzKzAdHjg2ztafd7oEA7Lo17Gbbd5G7cAsg7BxM2UrFlaQhbQb0IX4LM7 Dfb8N72OF322e/qHx/yufb8Z5iC/vUSlYd58hWsGOshg1bNsaZtooLlPQ5vY7eGE J5tjhn6l+sH4nUVNbB+UK8Q0uDkVciiwTiiNRrOx4fq65+5yIWZI2eEp+VrtTq0q TCI3Irrmmp1yX+lfw8Ggi0anas0SGu6ZBR+b0k7XCiuoVHxS/vinA== DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d= messagingengine.com; h=content-type:date:from:message-id :mime-version:subject:to:x-me-sender:x-me-sender:x-sasl-enc; s= fm3; bh=LW8qa67UpfVyxARM1i5MTtjWGDErvWBG6dp6mEKnFpg=; b=uZghsYP5 Q9KF3AW3JDU4s636q9P/MrBiaFDImoEc+NfmaCTyv/0rhPrHg5CQVh1XbQIWNQUq AEDx+tVqOPf06FZTZQ2FJHEEB4H13+WAHtc40y5Ec5o9YHWDXCGBrqccxBGIyfdg ALDGlaTPsfr5qRR9oNw2WQ1o3K6hzT5zgdcZrbiZAwTo0ZGU+9EGEsjCGxxKofdt bWX38qruSWCFHSkBlpgGQVZe3K92zHXqeUK9HrGR9nBJWx+Pg7j7EPcHK4HIpvG2 PTYOAmF1j0MmyvA48BVjty2gFrPe9mmFnMZYFHyy8yEUww3ysjweUvhHmJuKS6aj rYd7C5BTvchbdA== X-ME-Proxy: X-ME-Sender: Received: from localhost (c-24-12-214-32.hsd1.il.comcast.net [24.12.214.32]) by mail.messagingengine.com (Postfix) with ESMTPA id BAE7E102A2 for ; Tue, 11 Sep 2018 00:23:43 -0400 (EDT) From: Eric Brown To: bug-guix@gnu.org Subject: OpenMolcas Date: Mon, 10 Sep 2018 23:23:42 -0500 Message-ID: <87d0tkk6gh.fsf@fastmail.com> User-Agent: Gnus/5.13 (Gnus v5.13) Emacs/26.1 (gnu/linux) MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="=-=-=" X-detected-operating-system: by eggs.gnu.org: GNU/Linux 2.2.x-3.x [generic] X-detected-operating-system: by eggs.gnu.org: GNU/Linux 2.6.x X-Received-From: 2001:4830:134:3::11 X-Spam-Score: 0.7 (/) X-Debbugs-Envelope-To: submit X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -0.3 (/) --=-=-= Content-Type: text/plain Dear Guix: I am pleased to submit a patch that adds OpenMolcas to Guix. Also included in this submission is a new variable called `openblas-ilp64' which OpenMolcas needs to compile and run. I would like to point out that I have already submitted the openblas-ilp64 patch to the list for approval, and I am aware that this submission may need to be revised to include just the program of immediate interest. Best regards, Eric --=-=-= Content-Type: text/x-diff; charset=utf-8 Content-Disposition: inline; filename=0001-gnu-Add-openmolcas-and-openblas-ilp64.patch Content-Transfer-Encoding: quoted-printable >From 784cb74747adcc513b75b16b9247bd3dc9a484a3 Mon Sep 17 00:00:00 2001 From: Eric Brown Date: Mon, 10 Sep 2018 23:12:51 -0500 Subject: [PATCH] gnu: Add openmolcas and openblas-ilp64. * gnu/packages/chemistry.scm (openmolcas): New variable. * gnu/packages/maths.scm (openblas-ilp64): New variable. --- gnu/packages/chemistry.scm | 55 ++++++++ gnu/packages/maths.scm | 71 ++++++++++ .../openmolcas-pymolcas-openblas.patch | 131 ++++++++++++++++++ 3 files changed, 257 insertions(+) create mode 100644 gnu/packages/patches/openmolcas-pymolcas-openblas.patch diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 03120aaee..b4064ee8c 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,7 @@ ;;; GNU Guix --- Functional package management for GNU ;;; Copyright =C2=A9 2018 Konrad Hinsen ;;; Copyright =C2=A9 2018 Kei Kebreau +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -26,12 +27,16 @@ #:use-module (gnu packages boost) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages gcc) + #:use-module (gnu packages ghostscript) #:use-module (gnu packages gl) #:use-module (gnu packages gv) #:use-module (gnu packages maths) + #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) #:use-module (gnu packages python) #:use-module (gnu packages qt) + #:use-module (gnu packages tex) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) #:use-module (guix build-system gnu) @@ -322,3 +327,53 @@ 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 openmolcas + (package + (name "openmolcas") + (version "18.09") + (source (origin + (method url-fetch) + (uri (string-append "https://gitlab.com/Molcas/OpenMolcas" + "/-/archive/v" version "/OpenMolcas-v" + version ".tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "1krrkff5b4zp9ii1m9v3zzw8d99k72fcwwv3rif8cp10cpxi1wxl")) + (patches (search-patches "openmolcas-pymolcas-openblas.patch= ")))) + (build-system cmake-build-system) + (arguments + `(#:out-of-source? #t + #:tests? #f + #:build-type "Release" + #:parallel-build? #t + #:configure-flags + (list "-DLINALG=3DOpenBLAS" + (string-append "-DOPENBLASROOT=3D" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=3D" + (assoc-ref %build-inputs "blas") + "/lib/libopenblas_ilp64.so")))) + (native-inputs + `(("fortran" ,gfortran) + ("gcc" ,gcc) + ("ghostscript" ,ghostscript) + ("hdf5" ,hdf5) + ("blas" ,openblas-ilp64) + ("perl" ,perl) + ("pkg-config" ,pkg-config) + ("python" ,python) + ("python-pyparsing" ,python-pyparsing) + ("python-six" ,python-six) + ("texlive" ,texlive))) + (inputs + `()) + (home-page "https://gitlab.com/Molcas/OpenMolcas") + (synopsis "Multi-reference electronic structure theory program") + (description "OpenMolcas is a quantum chemistry software package devel= oped +by scientists and intended to be used by scientists. It includes programs = to +apply many different electronic structure methods to chemical systems, but= its +key feature is the multiconfigurational approach, with methods like CASSCF= and +CASPT2.") + (license license:lgpl2.1))) diff --git a/gnu/packages/maths.scm b/gnu/packages/maths.scm index 01bd03c60..5f1dfec8a 100644 --- a/gnu/packages/maths.scm +++ b/gnu/packages/maths.scm @@ -27,6 +27,7 @@ ;;; Copyright =C2=A9 2018 Nadya Voronova ;;; Copyright =C2=A9 2018 Adam Massmann ;;; Copyright =C2=A9 2018 Marius Bakke +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -2909,6 +2910,76 @@ parts of it.") "OpenBLAS is a BLAS library forked from the GotoBLAS2-1.13 BSD versio= n.") (license license:bsd-3))) =20 +(define-public openblas-ilp64 + (package + (name "openblas-ilp64") + (version "0.3.2") + (source + (origin + (method url-fetch) + (uri (string-append "mirror://sourceforge/openblas/v" version "/Ope= nBLAS%20" + version "%20version.tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "0b20km2jv7m6qiylrlvhq2vnmkmilb633mr8rhqmgbn1wqrp58jq")))) + (build-system gnu-build-system) + (arguments + `(#:test-target "test" + ;; DYNAMIC_ARCH is only supported on x86. When it is disabled and = no + ;; TARGET is specified, OpenBLAS will tune itself to the build host= , so + ;; we need to disable substitutions. + #:substitutable? + ,(let ((system (or (%current-target-system) (%current-system)))) + (or (string-prefix? "x86_64" system) + (string-prefix? "i686" system) + (string-prefix? "mips" system) + (string-prefix? "aarch64" system))) + #:make-flags + (list (string-append "PREFIX=3D" (assoc-ref %outputs "out")) + "SHELL=3Dbash" + ;; Build the library for all supported CPUs. This allows + ;; switching CPU targets at runtime with the environment vari= able + ;; OPENBLAS_CORETYPE=3D, where "type" is a supported CP= U type. + ;; Unfortunately, this is not supported on non-x86 architectu= res, + ;; where it leads to failed builds. + ,@(let ((system (or (%current-target-system) (%current-system= )))) + (cond + ((or (string-prefix? "x86_64" system) + (string-prefix? "i686" system)) + '("DYNAMIC_ARCH=3D1" "INTERFACE64=3D1" "LIBNAMESUFFIX= =3Dilp64")) + ;; On MIPS we force the "SICORTEX" TARGET, as for the ot= her + ;; two available MIPS targets special extended instructi= ons + ;; for Loongson cores are used. + ((string-prefix? "mips" system) + '("TARGET=3DSICORTEX" "INTERFACE64=3D1" "LIBNAMESUFFIX= =3Dilp64")) + ;; On aarch64 force the generic 'armv8-a' target + ((string-prefix? "aarch64" system) + '("TARGET=3DARMV8" "INTERFACE64=3D1" "LIBNAMESUFFIX=3Di= lp64")) + (else '("INTERFACE64=3D1" "LIBNAMESUFFIX=3Dilp64"))))) + ;; no configure script + #:phases + (modify-phases %standard-phases + (delete 'configure) + (add-before 'build 'set-extralib + (lambda* (#:key inputs #:allow-other-keys) + ;; Get libgfortran found when building in utest. + (setenv "FEXTRALIB" + (string-append "-L" (assoc-ref inputs "fortran-lib") + "/lib")) + #t))))) + (inputs + `(("fortran-lib" ,gfortran "lib"))) + (native-inputs + `(("cunit" ,cunit) + ("fortran" ,gfortran) + ("perl" ,perl))) + (home-page "http://www.openblas.net/") + (synopsis "Optimized BLAS library based on GotoBLAS (ILP64 version)") + (description + "OpenBLAS is a BLAS library forked from the GotoBLAS2-1.13 BSD versio= n. (ILP64 version)") + (license license:bsd-3))) + (define* (make-blis implementation #:optional substitutable?) "Return a BLIS package with the given IMPLEMENTATION (see config/ in the source tree for a list of implementations.) diff --git a/gnu/packages/patches/openmolcas-pymolcas-openblas.patch b/gnu/= packages/patches/openmolcas-pymolcas-openblas.patch new file mode 100644 index 000000000..2c7feade6 --- /dev/null +++ b/gnu/packages/patches/openmolcas-pymolcas-openblas.patch @@ -0,0 +1,131 @@ +diff --git a/CMakeLists.txt b/CMakeLists.txt +index a4071fd..53d8df5 100644 +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -1338,42 +1338,43 @@ if (LINALG STREQUAL "OpenBLAS") + endif () +=20 + # search for the OpenBLAS library +- find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH) +- +- if (NOT LIBOPENBLAS) +- message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory." +- ) +- endif () +- +- # here we check if LIBOPENBLAS has changed after it was processed +- # succesfully, if not we do not need to rerun anything here. +- if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) +- # check if the OpenBLAS library contains LAPACK functiona= lity +- message ("-- Checking OpenBLAS for LAPACK functionality..= .") +- include(CheckFortranFunctionExists) +- set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) +- unset (OPENBLAS_WITH_LAPACK CACHE) +- check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPAC= K) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBL= AS library, " +- "please build OpenBLAS with NO_LAPACK=3D0= defined." +- ) +- endif () +- # save the last location to check if it changed between c= onfigurations +- set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "last= value." FORCE) +- endif () +- +- add_definitions (-D_OPENBLAS_) +- set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++# find_library (LIBOPENBLAS ++# NAMES openblas ++# PATHS ${OPENBLASROOT} ++# PATH_SUFFIXES lib ++# NO_DEFAULT_PATH) ++# ++# if (NOT LIBOPENBLAS) ++# message (FATAL_ERROR ++# "OpenBLAS library not found, please check that " ++# "the OPENBLASROOT variable is set and points to " ++# "a valid OpenBLAS installation directory." ++# ) ++# endif () ++# ++# # here we check if LIBOPENBLAS has changed after it was processed ++# # succesfully, if not we do not need to rerun anything here. ++# if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) ++# # check if the OpenBLAS library contains LAPACK function= ality ++# message ("-- Checking OpenBLAS for LAPACK functionality.= ..") ++# include(CheckFortranFunctionExists) ++# set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) ++# unset (OPENBLAS_WITH_LAPACK CACHE) ++# check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPA= CK) ++# if (NOT OPENBLAS_WITH_LAPACK) ++# unset (LIBOPENBLAS CACHE) ++# message (FATAL_ERROR ++# "LAPACK functionality missing from OpenB= LAS library, " ++# "please build OpenBLAS with NO_LAPACK=3D= 0 defined." ++# ) ++# endif () ++# # save the last location to check if it changed between = configurations ++# set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "las= t value." FORCE) ++# endif () ++# ++ add_definitions (-D_OPENBLAS_) ++# set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++ set (LINALG_LIBRARIES ${LINALG_LIBRARIES}) + else () + mark_as_advanced(FORCE OPENBLASROOT) + endif () +@@ -3167,11 +3168,11 @@ install (PROGRAMS + if (DEFINED PYMOLCAS_TARGET) + install (PROGRAMS + ${PYMOLCAS_TARGET} +- DESTINATION ${CMAKE_INSTALL_PREFIX}/sbin ++ DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + RENAME pymolcas + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_pymolcas.sh ${PYMOLCAS_TARGET})") ++# install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/in= stall_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () +=20 + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,9 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_driver.sh ${MOLCAS_DRIVER})") ++# install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/in= stall_driver.sh ${MOLCAS_DRIVER})") + endif () +=20 +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INS= TALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") +-endif () ++#if (IS_DIRECTORY "$ENV{HOME}/.Molcas") ++# install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_IN= STALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") ++#endif () +diff --git a/Tools/pymolcas/CMakeLists.txt b/Tools/pymolcas/CMakeLists.txt +index 0d576fa..f9ba6d7 100644 +--- a/Tools/pymolcas/CMakeLists.txt ++++ b/Tools/pymolcas/CMakeLists.txt +@@ -52,9 +52,9 @@ if (PYTHONINTERP_FOUND) + DEPENDS ${PYMOLCAS_TARGET} + ) +=20 +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.s= h ${PYMOLCAS_TARGET} +- ) ++# add_custom_command (TARGET pymolcas ++# POST_BUILD ++# COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.= sh ${PYMOLCAS_TARGET} ++# ) +=20 + endif () + --=20 2.18.0 --=-=-= Content-Type: text/x-diff; charset=utf-8 Content-Disposition: attachment; filename=0001-gnu-Add-openmolcas-and-openblas-ilp64.patch Content-Transfer-Encoding: quoted-printable >From 784cb74747adcc513b75b16b9247bd3dc9a484a3 Mon Sep 17 00:00:00 2001 From: Eric Brown Date: Mon, 10 Sep 2018 23:12:51 -0500 Subject: [PATCH] gnu: Add openmolcas and openblas-ilp64. * gnu/packages/chemistry.scm (openmolcas): New variable. * gnu/packages/maths.scm (openblas-ilp64): New variable. --- gnu/packages/chemistry.scm | 55 ++++++++ gnu/packages/maths.scm | 71 ++++++++++ .../openmolcas-pymolcas-openblas.patch | 131 ++++++++++++++++++ 3 files changed, 257 insertions(+) create mode 100644 gnu/packages/patches/openmolcas-pymolcas-openblas.patch diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 03120aaee..b4064ee8c 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,7 @@ ;;; GNU Guix --- Functional package management for GNU ;;; Copyright =C2=A9 2018 Konrad Hinsen ;;; Copyright =C2=A9 2018 Kei Kebreau +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -26,12 +27,16 @@ #:use-module (gnu packages boost) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages gcc) + #:use-module (gnu packages ghostscript) #:use-module (gnu packages gl) #:use-module (gnu packages gv) #:use-module (gnu packages maths) + #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) #:use-module (gnu packages python) #:use-module (gnu packages qt) + #:use-module (gnu packages tex) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) #:use-module (guix build-system gnu) @@ -322,3 +327,53 @@ 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 openmolcas + (package + (name "openmolcas") + (version "18.09") + (source (origin + (method url-fetch) + (uri (string-append "https://gitlab.com/Molcas/OpenMolcas" + "/-/archive/v" version "/OpenMolcas-v" + version ".tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "1krrkff5b4zp9ii1m9v3zzw8d99k72fcwwv3rif8cp10cpxi1wxl")) + (patches (search-patches "openmolcas-pymolcas-openblas.patch= ")))) + (build-system cmake-build-system) + (arguments + `(#:out-of-source? #t + #:tests? #f + #:build-type "Release" + #:parallel-build? #t + #:configure-flags + (list "-DLINALG=3DOpenBLAS" + (string-append "-DOPENBLASROOT=3D" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=3D" + (assoc-ref %build-inputs "blas") + "/lib/libopenblas_ilp64.so")))) + (native-inputs + `(("fortran" ,gfortran) + ("gcc" ,gcc) + ("ghostscript" ,ghostscript) + ("hdf5" ,hdf5) + ("blas" ,openblas-ilp64) + ("perl" ,perl) + ("pkg-config" ,pkg-config) + ("python" ,python) + ("python-pyparsing" ,python-pyparsing) + ("python-six" ,python-six) + ("texlive" ,texlive))) + (inputs + `()) + (home-page "https://gitlab.com/Molcas/OpenMolcas") + (synopsis "Multi-reference electronic structure theory program") + (description "OpenMolcas is a quantum chemistry software package devel= oped +by scientists and intended to be used by scientists. It includes programs = to +apply many different electronic structure methods to chemical systems, but= its +key feature is the multiconfigurational approach, with methods like CASSCF= and +CASPT2.") + (license license:lgpl2.1))) diff --git a/gnu/packages/maths.scm b/gnu/packages/maths.scm index 01bd03c60..5f1dfec8a 100644 --- a/gnu/packages/maths.scm +++ b/gnu/packages/maths.scm @@ -27,6 +27,7 @@ ;;; Copyright =C2=A9 2018 Nadya Voronova ;;; Copyright =C2=A9 2018 Adam Massmann ;;; Copyright =C2=A9 2018 Marius Bakke +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -2909,6 +2910,76 @@ parts of it.") "OpenBLAS is a BLAS library forked from the GotoBLAS2-1.13 BSD versio= n.") (license license:bsd-3))) =20 +(define-public openblas-ilp64 + (package + (name "openblas-ilp64") + (version "0.3.2") + (source + (origin + (method url-fetch) + (uri (string-append "mirror://sourceforge/openblas/v" version "/Ope= nBLAS%20" + version "%20version.tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "0b20km2jv7m6qiylrlvhq2vnmkmilb633mr8rhqmgbn1wqrp58jq")))) + (build-system gnu-build-system) + (arguments + `(#:test-target "test" + ;; DYNAMIC_ARCH is only supported on x86. When it is disabled and = no + ;; TARGET is specified, OpenBLAS will tune itself to the build host= , so + ;; we need to disable substitutions. + #:substitutable? + ,(let ((system (or (%current-target-system) (%current-system)))) + (or (string-prefix? "x86_64" system) + (string-prefix? "i686" system) + (string-prefix? "mips" system) + (string-prefix? "aarch64" system))) + #:make-flags + (list (string-append "PREFIX=3D" (assoc-ref %outputs "out")) + "SHELL=3Dbash" + ;; Build the library for all supported CPUs. This allows + ;; switching CPU targets at runtime with the environment vari= able + ;; OPENBLAS_CORETYPE=3D, where "type" is a supported CP= U type. + ;; Unfortunately, this is not supported on non-x86 architectu= res, + ;; where it leads to failed builds. + ,@(let ((system (or (%current-target-system) (%current-system= )))) + (cond + ((or (string-prefix? "x86_64" system) + (string-prefix? "i686" system)) + '("DYNAMIC_ARCH=3D1" "INTERFACE64=3D1" "LIBNAMESUFFIX= =3Dilp64")) + ;; On MIPS we force the "SICORTEX" TARGET, as for the ot= her + ;; two available MIPS targets special extended instructi= ons + ;; for Loongson cores are used. + ((string-prefix? "mips" system) + '("TARGET=3DSICORTEX" "INTERFACE64=3D1" "LIBNAMESUFFIX= =3Dilp64")) + ;; On aarch64 force the generic 'armv8-a' target + ((string-prefix? "aarch64" system) + '("TARGET=3DARMV8" "INTERFACE64=3D1" "LIBNAMESUFFIX=3Di= lp64")) + (else '("INTERFACE64=3D1" "LIBNAMESUFFIX=3Dilp64"))))) + ;; no configure script + #:phases + (modify-phases %standard-phases + (delete 'configure) + (add-before 'build 'set-extralib + (lambda* (#:key inputs #:allow-other-keys) + ;; Get libgfortran found when building in utest. + (setenv "FEXTRALIB" + (string-append "-L" (assoc-ref inputs "fortran-lib") + "/lib")) + #t))))) + (inputs + `(("fortran-lib" ,gfortran "lib"))) + (native-inputs + `(("cunit" ,cunit) + ("fortran" ,gfortran) + ("perl" ,perl))) + (home-page "http://www.openblas.net/") + (synopsis "Optimized BLAS library based on GotoBLAS (ILP64 version)") + (description + "OpenBLAS is a BLAS library forked from the GotoBLAS2-1.13 BSD versio= n. (ILP64 version)") + (license license:bsd-3))) + (define* (make-blis implementation #:optional substitutable?) "Return a BLIS package with the given IMPLEMENTATION (see config/ in the source tree for a list of implementations.) diff --git a/gnu/packages/patches/openmolcas-pymolcas-openblas.patch b/gnu/= packages/patches/openmolcas-pymolcas-openblas.patch new file mode 100644 index 000000000..2c7feade6 --- /dev/null +++ b/gnu/packages/patches/openmolcas-pymolcas-openblas.patch @@ -0,0 +1,131 @@ +diff --git a/CMakeLists.txt b/CMakeLists.txt +index a4071fd..53d8df5 100644 +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -1338,42 +1338,43 @@ if (LINALG STREQUAL "OpenBLAS") + endif () +=20 + # search for the OpenBLAS library +- find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH) +- +- if (NOT LIBOPENBLAS) +- message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory." +- ) +- endif () +- +- # here we check if LIBOPENBLAS has changed after it was processed +- # succesfully, if not we do not need to rerun anything here. +- if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) +- # check if the OpenBLAS library contains LAPACK functiona= lity +- message ("-- Checking OpenBLAS for LAPACK functionality..= .") +- include(CheckFortranFunctionExists) +- set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) +- unset (OPENBLAS_WITH_LAPACK CACHE) +- check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPAC= K) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBL= AS library, " +- "please build OpenBLAS with NO_LAPACK=3D0= defined." +- ) +- endif () +- # save the last location to check if it changed between c= onfigurations +- set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "last= value." FORCE) +- endif () +- +- add_definitions (-D_OPENBLAS_) +- set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++# find_library (LIBOPENBLAS ++# NAMES openblas ++# PATHS ${OPENBLASROOT} ++# PATH_SUFFIXES lib ++# NO_DEFAULT_PATH) ++# ++# if (NOT LIBOPENBLAS) ++# message (FATAL_ERROR ++# "OpenBLAS library not found, please check that " ++# "the OPENBLASROOT variable is set and points to " ++# "a valid OpenBLAS installation directory." ++# ) ++# endif () ++# ++# # here we check if LIBOPENBLAS has changed after it was processed ++# # succesfully, if not we do not need to rerun anything here. ++# if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) ++# # check if the OpenBLAS library contains LAPACK function= ality ++# message ("-- Checking OpenBLAS for LAPACK functionality.= ..") ++# include(CheckFortranFunctionExists) ++# set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) ++# unset (OPENBLAS_WITH_LAPACK CACHE) ++# check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPA= CK) ++# if (NOT OPENBLAS_WITH_LAPACK) ++# unset (LIBOPENBLAS CACHE) ++# message (FATAL_ERROR ++# "LAPACK functionality missing from OpenB= LAS library, " ++# "please build OpenBLAS with NO_LAPACK=3D= 0 defined." ++# ) ++# endif () ++# # save the last location to check if it changed between = configurations ++# set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "las= t value." FORCE) ++# endif () ++# ++ add_definitions (-D_OPENBLAS_) ++# set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++ set (LINALG_LIBRARIES ${LINALG_LIBRARIES}) + else () + mark_as_advanced(FORCE OPENBLASROOT) + endif () +@@ -3167,11 +3168,11 @@ install (PROGRAMS + if (DEFINED PYMOLCAS_TARGET) + install (PROGRAMS + ${PYMOLCAS_TARGET} +- DESTINATION ${CMAKE_INSTALL_PREFIX}/sbin ++ DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + RENAME pymolcas + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_pymolcas.sh ${PYMOLCAS_TARGET})") ++# install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/in= stall_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () +=20 + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,9 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_driver.sh ${MOLCAS_DRIVER})") ++# install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/in= stall_driver.sh ${MOLCAS_DRIVER})") + endif () +=20 +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INS= TALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") +-endif () ++#if (IS_DIRECTORY "$ENV{HOME}/.Molcas") ++# install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_IN= STALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") ++#endif () +diff --git a/Tools/pymolcas/CMakeLists.txt b/Tools/pymolcas/CMakeLists.txt +index 0d576fa..f9ba6d7 100644 +--- a/Tools/pymolcas/CMakeLists.txt ++++ b/Tools/pymolcas/CMakeLists.txt +@@ -52,9 +52,9 @@ if (PYTHONINTERP_FOUND) + DEPENDS ${PYMOLCAS_TARGET} + ) +=20 +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.s= h ${PYMOLCAS_TARGET} +- ) ++# add_custom_command (TARGET pymolcas ++# POST_BUILD ++# COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.= sh ${PYMOLCAS_TARGET} ++# ) +=20 + endif () + --=20 2.18.0 --=-=-=-- From debbugs-submit-bounces@debbugs.gnu.org Fri Sep 14 05:28:11 2018 Received: (at 32691) by debbugs.gnu.org; 14 Sep 2018 09:28:11 +0000 Received: from localhost ([127.0.0.1]:40052 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g0kOS-0001FK-2I for submit@debbugs.gnu.org; Fri, 14 Sep 2018 05:28:11 -0400 Received: from eggs.gnu.org ([208.118.235.92]:52292) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g0kOQ-0001Eq-0U for 32691@debbugs.gnu.org; Fri, 14 Sep 2018 05:28:02 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1g0kOH-0000Qt-Kn for 32691@debbugs.gnu.org; Fri, 14 Sep 2018 05:27:56 -0400 X-Spam-Checker-Version: SpamAssassin 3.3.2 (2011-06-06) on eggs.gnu.org X-Spam-Level: X-Spam-Status: No, score=0.8 required=5.0 tests=BAYES_50 autolearn=disabled version=3.3.2 Received: from fencepost.gnu.org ([2001:4830:134:3::e]:58767) by eggs.gnu.org with esmtp (Exim 4.71) (envelope-from ) id 1g0kOH-0000Ql-Dl; Fri, 14 Sep 2018 05:27:53 -0400 Received: from [193.50.110.53] (port=50490 helo=ribbon) by fencepost.gnu.org with esmtpsa (TLS1.2:RSA_AES_256_CBC_SHA1:256) (Exim 4.82) (envelope-from ) id 1g0kOH-0007rf-46; Fri, 14 Sep 2018 05:27:53 -0400 From: ludo@gnu.org (Ludovic =?utf-8?Q?Court=C3=A8s?=) To: Eric Brown Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> Date: Fri, 14 Sep 2018 11:27:50 +0200 In-Reply-To: <87d0tkk6gh.fsf@fastmail.com> (Eric Brown's message of "Mon, 10 Sep 2018 23:23:42 -0500") Message-ID: <87h8isjund.fsf@gnu.org> User-Agent: Gnus/5.13 (Gnus v5.13) Emacs/26.1 (gnu/linux) MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="=-=-=" X-detected-operating-system: by eggs.gnu.org: GNU/Linux 2.2.x-3.x [generic] X-Received-From: 2001:4830:134:3::e X-Spam-Score: -5.0 (-----) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.0 (-) --=-=-= Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi Eric, Eric Brown skribis: > I am pleased to submit a patch that adds OpenMolcas to Guix. Also > included in this submission is a new variable called `openblas-ilp64' > which OpenMolcas needs to compile and run. Here=E2=80=99s a revision of the patch with several modifications: I added comments in the patch (though they don=E2=80=99t explain the Python-related changes for instance; could you add a line about these?), stripped unnecessary additions from the patch, added it to gnu/local.mk, fixed an issue reported by =E2=80=98guix lint=E2=80=99 in the description. However, could you explain why we have #:tests? #f ? In general disabling tests should be accompanied with a comment explaining the reason (lack of a test suite, or =E2=80=9Cunsolvable=E2=80=9D test failures= .) If there are test failures, we=E2=80=99d rather investigate than disable the tests. Could you send an updated patch? Thanks in advance! Ludo=E2=80=99. --=-=-= Content-Type: text/x-patch; charset=utf-8 Content-Disposition: inline; filename=0001-gnu-Add-openmolcas.patch Content-Transfer-Encoding: quoted-printable Content-Description: the patch >From c001d557e1cb23042c092c23d7612ad6197fac3c Mon Sep 17 00:00:00 2001 From: Eric Brown Date: Mon, 10 Sep 2018 23:12:51 -0500 Subject: [PATCH] gnu: Add openmolcas. MIME-Version: 1.0 Content-Type: text/plain; charset=3DUTF-8 Content-Transfer-Encoding: 8bit * gnu/packages/chemistry.scm (openmolcas): New variable. * gnu/packages/patches/openmolcas-pymolcas-openblas.patch: New file. * gnu/local.mk (dist_patch_DATA): Add it. Signed-off-by: Ludovic Court=C3=A8s --- gnu/local.mk | 1 + gnu/packages/chemistry.scm | 52 +++++++++++ .../openmolcas-pymolcas-openblas.patch | 89 +++++++++++++++++++ 3 files changed, 142 insertions(+) create mode 100644 gnu/packages/patches/openmolcas-pymolcas-openblas.patch diff --git a/gnu/local.mk b/gnu/local.mk index 7b230cb6f..0974ce068 100644 --- a/gnu/local.mk +++ b/gnu/local.mk @@ -1006,6 +1006,7 @@ dist_patch_DATA =3D \ %D%/packages/patches/opencascade-oce-glibc-2.26.patch \ %D%/packages/patches/openfoam-4.1-cleanup.patch \ %D%/packages/patches/openldap-CVE-2017-9287.patch \ + %D%/packages/patches/openmolcas-pymolcas-openblas.patch \ %D%/packages/patches/openocd-nrf52.patch \ %D%/packages/patches/opensmtpd-fix-crash.patch \ %D%/packages/patches/openssl-runpath.patch \ diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 03120aaee..58151afce 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,7 @@ ;;; GNU Guix --- Functional package management for GNU ;;; Copyright =C2=A9 2018 Konrad Hinsen ;;; Copyright =C2=A9 2018 Kei Kebreau +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -26,12 +27,16 @@ #:use-module (gnu packages boost) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages gcc) + #:use-module (gnu packages ghostscript) #:use-module (gnu packages gl) #:use-module (gnu packages gv) #:use-module (gnu packages maths) + #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) #:use-module (gnu packages python) #:use-module (gnu packages qt) + #:use-module (gnu packages tex) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) #:use-module (guix build-system gnu) @@ -322,3 +327,50 @@ 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 openmolcas + (package + (name "openmolcas") + (version "18.09") + (source (origin + (method url-fetch) + (uri (string-append "https://gitlab.com/Molcas/OpenMolcas" + "/-/archive/v" version "/OpenMolcas-v" + version ".tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "1krrkff5b4zp9ii1m9v3zzw8d99k72fcwwv3rif8cp10cpxi1wxl")) + (patches (search-patches "openmolcas-pymolcas-openblas.patch= ")))) + (build-system cmake-build-system) + (arguments + `(#:out-of-source? #t + #:tests? #f + #:build-type "Release" + #:configure-flags + (list "-DLINALG=3DOpenBLAS" + (string-append "-DOPENBLASROOT=3D" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=3D" + (assoc-ref %build-inputs "blas") + "/lib/libopenblas_ilp64.so")))) + (native-inputs + `(("fortran" ,gfortran) + ("ghostscript" ,ghostscript) + ("perl" ,perl) + ("pkg-config" ,pkg-config) + ("python" ,python) + ("python-pyparsing" ,python-pyparsing) + ("python-six" ,python-six) + ("texlive" ,texlive))) + (inputs + `(("hdf5" ,hdf5) + ("blas" ,openblas-ilp64))) + (home-page "https://gitlab.com/Molcas/OpenMolcas") + (synopsis "Multi-reference electronic structure theory program") + (description "OpenMolcas is a quantum chemistry software package devel= oped +by scientists and intended to be used by scientists. It includes programs= to +apply many different electronic structure methods to chemical systems, but= its +key feature is the multiconfigurational approach, with methods like CASSCF= and +CASPT2.") + (license license:lgpl2.1))) diff --git a/gnu/packages/patches/openmolcas-pymolcas-openblas.patch b/gnu/= packages/patches/openmolcas-pymolcas-openblas.patch new file mode 100644 index 000000000..b18c62e05 --- /dev/null +++ b/gnu/packages/patches/openmolcas-pymolcas-openblas.patch @@ -0,0 +1,89 @@ +Allow bulds with openblas-ilp64. +Remove assumptions about $HOME. + +diff --git a/CMakeLists.txt b/CMakeLists.txt +index a4071fd..53d8df5 100644 +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -1338,42 +1338,8 @@ if (LINALG STREQUAL "OpenBLAS") + endif () +=20 + # search for the OpenBLAS library +- find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH) +- +- if (NOT LIBOPENBLAS) +- message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory." +- ) +- endif () +- +- # here we check if LIBOPENBLAS has changed after it was processed +- # succesfully, if not we do not need to rerun anything here. +- if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) +- # check if the OpenBLAS library contains LAPACK functiona= lity +- message ("-- Checking OpenBLAS for LAPACK functionality..= .") +- include(CheckFortranFunctionExists) +- set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) +- unset (OPENBLAS_WITH_LAPACK CACHE) +- check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPAC= K) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBL= AS library, " +- "please build OpenBLAS with NO_LAPACK=3D0= defined." +- ) +- endif () +- # save the last location to check if it changed between c= onfigurations +- set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "last= value." FORCE) +- endif () +- + add_definitions (-D_OPENBLAS_) +- set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++ set (LINALG_LIBRARIES ${LINALG_LIBRARIES}) + else () + mark_as_advanced(FORCE OPENBLASROOT) + endif () +@@ -3167,11 +3168,10 @@ install (PROGRAMS + if (DEFINED PYMOLCAS_TARGET) + install (PROGRAMS + ${PYMOLCAS_TARGET} +- DESTINATION ${CMAKE_INSTALL_PREFIX}/sbin ++ DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + RENAME pymolcas + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () +=20 + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,5 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_driver.sh ${MOLCAS_DRIVER})") + endif () +=20 +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INS= TALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") +-endif () +diff --git a/Tools/pymolcas/CMakeLists.txt b/Tools/pymolcas/CMakeLists.txt +index 0d576fa..f9ba6d7 100644 +--- a/Tools/pymolcas/CMakeLists.txt ++++ b/Tools/pymolcas/CMakeLists.txt +@@ -52,9 +52,5 @@ if (PYTHONINTERP_FOUND) + DEPENDS ${PYMOLCAS_TARGET} + ) +=20 +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.s= h ${PYMOLCAS_TARGET} +- ) +=20 + endif () + --=20 2.18.0 --=-=-=-- From debbugs-submit-bounces@debbugs.gnu.org Fri Sep 14 10:56:03 2018 Received: (at 32691) by debbugs.gnu.org; 14 Sep 2018 14:56:04 +0000 Received: from localhost ([127.0.0.1]:40827 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g0pVk-0005kd-61 for submit@debbugs.gnu.org; Fri, 14 Sep 2018 10:56:03 -0400 Received: from out1-smtp.messagingengine.com ([66.111.4.25]:43135) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g0pVh-0005kV-Lx for 32691@debbugs.gnu.org; Fri, 14 Sep 2018 10:55:54 -0400 Received: from compute7.internal (compute7.nyi.internal [10.202.2.47]) by mailout.nyi.internal (Postfix) with ESMTP id 4B29F24AAB; Fri, 14 Sep 2018 10:55:53 -0400 (EDT) Received: from mailfrontend1 ([10.202.2.162]) by compute7.internal (MEProxy); Fri, 14 Sep 2018 10:55:53 -0400 DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=fastmail.com; h= cc:content-type:date:from:in-reply-to:message-id:mime-version :references:subject:to:x-me-sender:x-me-sender:x-sasl-enc; s= fm3; bh=2LTtjNVNtASQwr8u6MK1x9vtfe/aqArdAh8NYUwyXIk=; b=fiWZJiNw nW8dZ5K+2N6FMB5oPYa0UrcknLeTzOZKVNHOiZSlMr3gvpbmC5ru1ob/bDCEELEs zHhLfTBKXMSNexTt2j9X75z/74PyWXahB07REnSkNirSN8iJ8hA7/wArU/mLDdCT pwLEnkvM+tmPmPNqOtx+l2+aSxXMAX240d8W0nvzVi47nNUTlWHoQ7cW3L//11xl OxxMhhu66unuDIXhyyFpd3fZZXeEqdsawJ0TmiUYdQKfQl0Xg+w3podUmMzuYrFI nDm7tJaPybc2Mpjv1sPzb4U5ImllT8CDAk5RMqOl8e6s75uZqtRKEkj4LxfA06dk hpqvvx9gYfgngw== DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d= messagingengine.com; h=cc:content-type:date:from:in-reply-to :message-id:mime-version:references:subject:to:x-me-sender :x-me-sender:x-sasl-enc; s=fm3; bh=2LTtjNVNtASQwr8u6MK1x9vtfe/aq ArdAh8NYUwyXIk=; b=sJOpnUm2hxzMrE/KwBKwIhN09UR7okyPnURSSoK8rEzXu 0kzgOlHbHicpMSz0gnDwD5M8hgRxPQRzj2sXfY7TZfAMoUCLzi514w2tyKH3cXip a9IBOqTI1Uw0CTscFLlKaWOKj/D+lTpVY0pTkScSvVv7fRJzJlmWmu8IkoNBFC0T lLbMPo0U4kpguhY3k1SPsm5wy8xw2OdpGNz/DHyqKCNbSVHqqGRwwULG/w5lHo77 GJoQ3bvwPab0DNrqw2U0PjPio4ljPLDuRHAcMmw2tDj4Ay2ONLdv1zlaeD9Q2Je6 DEINhyeKAw8DCILF5aqLZHZWYzvP83WTeC1ILyKIg== X-ME-Proxy: X-ME-Sender: Received: from localhost (c-24-12-214-32.hsd1.il.comcast.net [24.12.214.32]) by mail.messagingengine.com (Postfix) with ESMTPA id 383F1E4121; Fri, 14 Sep 2018 10:55:52 -0400 (EDT) From: Eric Brown To: ludo@gnu.org (Ludovic =?utf-8?Q?Court=C3=A8s?=) Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> Date: Fri, 14 Sep 2018 09:55:50 -0500 In-Reply-To: <87h8isjund.fsf@gnu.org> ("Ludovic =?utf-8?Q?Court=C3=A8s=22'?= =?utf-8?Q?s?= message of "Fri, 14 Sep 2018 11:27:50 +0200") Message-ID: <87bm90uo09.fsf@fastmail.com> User-Agent: Gnus/5.13 (Gnus v5.13) Emacs/26.1 (gnu/linux) MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="=-=-=" X-Spam-Score: -0.7 (/) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.0 (-) --=-=-= Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable ludo@gnu.org (Ludovic Court=C3=A8s) writes: > Here=E2=80=99s a revision of the patch with several modifications: I added > comments in the patch (though they don=E2=80=99t explain the Python-relat= ed > changes for instance; could you add a line about these?), stripped > unnecessary additions from the patch, added it to gnu/local.mk, fixed > an issue reported by =E2=80=98guix lint=E2=80=99 in the description. > > However, could you explain why we have #:tests? #f ? In general > disabling tests should be accompanied with a comment explaining the > reason (lack of a test suite, or =E2=80=9Cunsolvable=E2=80=9D test failur= es.) If there > are test failures, we=E2=80=99d rather investigate than disable the tests. > > Could you send an updated patch? > Hi Ludo': Thank you for your fixes! I've attached a revised patch. I'm well beyond my comfort zone, so I hope it applies cleanly and works. The default location of pymolcas is a little sketchy, being placed in the first writable location in PATH, and I believe will not be fixed upstream: https://gitlab.com/Molcas/OpenMolcas/issues/70 I have added comments to the chemistry.scm file. I have removed the out-of-source build statement and re-enabled tests, simply by omitting those flags. Best regards, Eric --=-=-= Content-Type: text/x-diff; charset=utf-8 Content-Disposition: inline; filename=openmolcas-v2.patch Content-Transfer-Encoding: quoted-printable >From 315c2a58310f2af32cdbd59c97a10911c390ddd3 Mon Sep 17 00:00:00 2001 From: Eric Brown Date: Fri, 14 Sep 2018 09:27:35 -0500 Subject: [PATCH] gnu: Add openmolcas and openblas-ilp64. * gnu/packages/chemistry.scm (openmolcas): New variable. --- gnu/local.mk | 1 + gnu/packages/chemistry.scm | 56 ++++++++++++ .../openmolcas-pymolcas-openblas.patch | 89 +++++++++++++++++++ 3 files changed, 146 insertions(+) create mode 100644 gnu/packages/patches/openmolcas-pymolcas-openblas.patch diff --git a/gnu/local.mk b/gnu/local.mk index 7b230cb6f..0974ce068 100644 --- a/gnu/local.mk +++ b/gnu/local.mk @@ -1006,6 +1006,7 @@ dist_patch_DATA =3D \ %D%/packages/patches/opencascade-oce-glibc-2.26.patch \ %D%/packages/patches/openfoam-4.1-cleanup.patch \ %D%/packages/patches/openldap-CVE-2017-9287.patch \ + %D%/packages/patches/openmolcas-pymolcas-openblas.patch \ %D%/packages/patches/openocd-nrf52.patch \ %D%/packages/patches/opensmtpd-fix-crash.patch \ %D%/packages/patches/openssl-runpath.patch \ diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 03120aaee..d5461b08f 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,7 @@ ;;; GNU Guix --- Functional package management for GNU ;;; Copyright =C2=A9 2018 Konrad Hinsen ;;; Copyright =C2=A9 2018 Kei Kebreau +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -26,12 +27,16 @@ #:use-module (gnu packages boost) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages gcc) + #:use-module (gnu packages ghostscript) #:use-module (gnu packages gl) #:use-module (gnu packages gv) #:use-module (gnu packages maths) + #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) #:use-module (gnu packages python) #:use-module (gnu packages qt) + #:use-module (gnu packages tex) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) #:use-module (guix build-system gnu) @@ -322,3 +327,54 @@ 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 openmolcas + (package + (name "openmolcas") + (version "18.09") + (source (origin + (method url-fetch) + (uri (string-append "https://gitlab.com/Molcas/OpenMolcas" + "/-/archive/v" version "/OpenMolcas-v" + version ".tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "1krrkff5b4zp9ii1m9v3zzw8d99k72fcwwv3rif8cp10cpxi1wxl")) + (patches + ;; by default, pymolcas is installed in the first writable + ;; directory in the user's PATH. This patch places it in the + ;; bin directory alongside the other OpenMolcas binaries. + ;; The default search for the OpenBLAS library is obviated = and + ;; the path is supplied as an argument to CMake. + (search-patches "openmolcas-pymolcas-openblas.patch")))) + (build-system cmake-build-system) + (arguments + `(#:build-type "Release" + #:configure-flags + (list "-DLINALG=3DOpenBLAS" + (string-append "-DOPENBLASROOT=3D" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=3D" + (assoc-ref %build-inputs "blas") + "/lib/libopenblas_ilp64.so")))) + (native-inputs + `(("fortran" ,gfortran) + ("ghostscript" ,ghostscript) + ("perl" ,perl) + ("pkg-config" ,pkg-config) + ("python" ,python) + ("python-pyparsing" ,python-pyparsing) + ("python-six" ,python-six) + ("texlive" ,texlive))) + (inputs + `(("hdf5" ,hdf5) + ("blas" ,openblas-ilp64))) + (home-page "https://gitlab.com/Molcas/OpenMolcas") + (synopsis "Multi-reference electronic structure theory program") + (description "OpenMolcas is a quantum chemistry software package devel= oped +by scientists and intended to be used by scientists. It includes programs= to +apply many different electronic structure methods to chemical systems, but= its +key feature is the multiconfigurational approach, with methods like CASSCF= and +CASPT2.") + (license license:lgpl2.1))) diff --git a/gnu/packages/patches/openmolcas-pymolcas-openblas.patch b/gnu/= packages/patches/openmolcas-pymolcas-openblas.patch new file mode 100644 index 000000000..b18c62e05 --- /dev/null +++ b/gnu/packages/patches/openmolcas-pymolcas-openblas.patch @@ -0,1 +1,89 @@ +Allow bulds with openblas-ilp64. +Remove assumptions about $HOME. + +diff --git OpenMolcas-v18.09/CMakeLists.txt OpenMolcas-v18.09/CMakeLists.t= xt +index a4071fd..53d8df5 100644 +--- OpenMolcas-v18.09/CMakeLists.txt ++++ OpenMolcas-v18.09/CMakeLists.txt +@@ -1338,42 +1338,8 @@ if (LINALG STREQUAL "OpenBLAS") + endif () +=20 + # search for the OpenBLAS library +- find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH) +- +- if (NOT LIBOPENBLAS) +- message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory." +- ) +- endif () +- +- # here we check if LIBOPENBLAS has changed after it was processed +- # succesfully, if not we do not need to rerun anything here. +- if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) +- # check if the OpenBLAS library contains LAPACK functiona= lity +- message ("-- Checking OpenBLAS for LAPACK functionality..= .") +- include(CheckFortranFunctionExists) +- set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) +- unset (OPENBLAS_WITH_LAPACK CACHE) +- check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPAC= K) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBL= AS library, " +- "please build OpenBLAS with NO_LAPACK=3D0= defined." +- ) +- endif () +- # save the last location to check if it changed between c= onfigurations +- set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "last= value." FORCE) +- endif () +- + add_definitions (-D_OPENBLAS_) +- set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++ set (LINALG_LIBRARIES ${LINALG_LIBRARIES}) + else () + mark_as_advanced(FORCE OPENBLASROOT) + endif () +@@ -3167,11 +3168,10 @@ install (PROGRAMS + if (DEFINED PYMOLCAS_TARGET) + install (PROGRAMS + ${PYMOLCAS_TARGET} +- DESTINATION ${CMAKE_INSTALL_PREFIX}/sbin ++ DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + RENAME pymolcas + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () +=20 + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,5 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_driver.sh ${MOLCAS_DRIVER})") + endif () +=20 +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INS= TALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") +-endif () +diff --git OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt OpenMolcas-v18.= 09/Tools/pymolcas/CMakeLists.txt +index 0d576fa..f9ba6d7 100644 +--- OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt ++++ OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt +@@ -52,9 +52,5 @@ if (PYTHONINTERP_FOUND) + DEPENDS ${PYMOLCAS_TARGET} + ) +=20 +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.s= h ${PYMOLCAS_TARGET} +- ) +=20 + endif () + --=20 2.19.0 --=-=-= Content-Type: text/x-diff; charset=utf-8 Content-Disposition: attachment; filename=openmolcas-v2.patch Content-Transfer-Encoding: quoted-printable >From 315c2a58310f2af32cdbd59c97a10911c390ddd3 Mon Sep 17 00:00:00 2001 From: Eric Brown Date: Fri, 14 Sep 2018 09:27:35 -0500 Subject: [PATCH] gnu: Add openmolcas and openblas-ilp64. * gnu/packages/chemistry.scm (openmolcas): New variable. --- gnu/local.mk | 1 + gnu/packages/chemistry.scm | 56 ++++++++++++ .../openmolcas-pymolcas-openblas.patch | 89 +++++++++++++++++++ 3 files changed, 146 insertions(+) create mode 100644 gnu/packages/patches/openmolcas-pymolcas-openblas.patch diff --git a/gnu/local.mk b/gnu/local.mk index 7b230cb6f..0974ce068 100644 --- a/gnu/local.mk +++ b/gnu/local.mk @@ -1006,6 +1006,7 @@ dist_patch_DATA =3D \ %D%/packages/patches/opencascade-oce-glibc-2.26.patch \ %D%/packages/patches/openfoam-4.1-cleanup.patch \ %D%/packages/patches/openldap-CVE-2017-9287.patch \ + %D%/packages/patches/openmolcas-pymolcas-openblas.patch \ %D%/packages/patches/openocd-nrf52.patch \ %D%/packages/patches/opensmtpd-fix-crash.patch \ %D%/packages/patches/openssl-runpath.patch \ diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 03120aaee..d5461b08f 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,7 @@ ;;; GNU Guix --- Functional package management for GNU ;;; Copyright =C2=A9 2018 Konrad Hinsen ;;; Copyright =C2=A9 2018 Kei Kebreau +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -26,12 +27,16 @@ #:use-module (gnu packages boost) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages gcc) + #:use-module (gnu packages ghostscript) #:use-module (gnu packages gl) #:use-module (gnu packages gv) #:use-module (gnu packages maths) + #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) #:use-module (gnu packages python) #:use-module (gnu packages qt) + #:use-module (gnu packages tex) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) #:use-module (guix build-system gnu) @@ -322,3 +327,54 @@ 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 openmolcas + (package + (name "openmolcas") + (version "18.09") + (source (origin + (method url-fetch) + (uri (string-append "https://gitlab.com/Molcas/OpenMolcas" + "/-/archive/v" version "/OpenMolcas-v" + version ".tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "1krrkff5b4zp9ii1m9v3zzw8d99k72fcwwv3rif8cp10cpxi1wxl")) + (patches + ;; by default, pymolcas is installed in the first writable + ;; directory in the user's PATH. This patch places it in the + ;; bin directory alongside the other OpenMolcas binaries. + ;; The default search for the OpenBLAS library is obviated = and + ;; the path is supplied as an argument to CMake. + (search-patches "openmolcas-pymolcas-openblas.patch")))) + (build-system cmake-build-system) + (arguments + `(#:build-type "Release" + #:configure-flags + (list "-DLINALG=3DOpenBLAS" + (string-append "-DOPENBLASROOT=3D" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=3D" + (assoc-ref %build-inputs "blas") + "/lib/libopenblas_ilp64.so")))) + (native-inputs + `(("fortran" ,gfortran) + ("ghostscript" ,ghostscript) + ("perl" ,perl) + ("pkg-config" ,pkg-config) + ("python" ,python) + ("python-pyparsing" ,python-pyparsing) + ("python-six" ,python-six) + ("texlive" ,texlive))) + (inputs + `(("hdf5" ,hdf5) + ("blas" ,openblas-ilp64))) + (home-page "https://gitlab.com/Molcas/OpenMolcas") + (synopsis "Multi-reference electronic structure theory program") + (description "OpenMolcas is a quantum chemistry software package devel= oped +by scientists and intended to be used by scientists. It includes programs= to +apply many different electronic structure methods to chemical systems, but= its +key feature is the multiconfigurational approach, with methods like CASSCF= and +CASPT2.") + (license license:lgpl2.1))) diff --git a/gnu/packages/patches/openmolcas-pymolcas-openblas.patch b/gnu/= packages/patches/openmolcas-pymolcas-openblas.patch new file mode 100644 index 000000000..b18c62e05 --- /dev/null +++ b/gnu/packages/patches/openmolcas-pymolcas-openblas.patch @@ -0,1 +1,89 @@ +Allow bulds with openblas-ilp64. +Remove assumptions about $HOME. + +diff --git OpenMolcas-v18.09/CMakeLists.txt OpenMolcas-v18.09/CMakeLists.t= xt +index a4071fd..53d8df5 100644 +--- OpenMolcas-v18.09/CMakeLists.txt ++++ OpenMolcas-v18.09/CMakeLists.txt +@@ -1338,42 +1338,8 @@ if (LINALG STREQUAL "OpenBLAS") + endif () +=20 + # search for the OpenBLAS library +- find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH) +- +- if (NOT LIBOPENBLAS) +- message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory." +- ) +- endif () +- +- # here we check if LIBOPENBLAS has changed after it was processed +- # succesfully, if not we do not need to rerun anything here. +- if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) +- # check if the OpenBLAS library contains LAPACK functiona= lity +- message ("-- Checking OpenBLAS for LAPACK functionality..= .") +- include(CheckFortranFunctionExists) +- set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) +- unset (OPENBLAS_WITH_LAPACK CACHE) +- check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPAC= K) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBL= AS library, " +- "please build OpenBLAS with NO_LAPACK=3D0= defined." +- ) +- endif () +- # save the last location to check if it changed between c= onfigurations +- set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "last= value." FORCE) +- endif () +- + add_definitions (-D_OPENBLAS_) +- set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++ set (LINALG_LIBRARIES ${LINALG_LIBRARIES}) + else () + mark_as_advanced(FORCE OPENBLASROOT) + endif () +@@ -3167,11 +3168,10 @@ install (PROGRAMS + if (DEFINED PYMOLCAS_TARGET) + install (PROGRAMS + ${PYMOLCAS_TARGET} +- DESTINATION ${CMAKE_INSTALL_PREFIX}/sbin ++ DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + RENAME pymolcas + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () +=20 + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,5 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_driver.sh ${MOLCAS_DRIVER})") + endif () +=20 +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INS= TALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") +-endif () +diff --git OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt OpenMolcas-v18.= 09/Tools/pymolcas/CMakeLists.txt +index 0d576fa..f9ba6d7 100644 +--- OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt ++++ OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt +@@ -52,9 +52,5 @@ if (PYTHONINTERP_FOUND) + DEPENDS ${PYMOLCAS_TARGET} + ) +=20 +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.s= h ${PYMOLCAS_TARGET} +- ) +=20 + endif () + --=20 2.19.0 --=-=-=-- From debbugs-submit-bounces@debbugs.gnu.org Mon Sep 17 16:58:45 2018 Received: (at 32691) by debbugs.gnu.org; 17 Sep 2018 20:58:45 +0000 Received: from localhost ([127.0.0.1]:43412 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g20bM-0001JI-EE for submit@debbugs.gnu.org; Mon, 17 Sep 2018 16:58:43 -0400 Received: from eggs.gnu.org ([208.118.235.92]:40901) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g20bG-0001Iz-QF for 32691@debbugs.gnu.org; Mon, 17 Sep 2018 16:58:34 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1g20bA-0001ns-1M for 32691@debbugs.gnu.org; Mon, 17 Sep 2018 16:58:25 -0400 X-Spam-Checker-Version: SpamAssassin 3.3.2 (2011-06-06) on eggs.gnu.org X-Spam-Level: X-Spam-Status: No, score=0.8 required=5.0 tests=BAYES_50 autolearn=disabled version=3.3.2 Received: from fencepost.gnu.org ([2001:4830:134:3::e]:57966) by eggs.gnu.org with esmtp (Exim 4.71) (envelope-from ) id 1g20b9-0001nT-QF; Mon, 17 Sep 2018 16:58:23 -0400 Received: from [2a01:e0a:1d:7270:af76:b9b:ca24:c465] (port=35506 helo=ribbon) by fencepost.gnu.org with esmtpsa (TLS1.2:RSA_AES_256_CBC_SHA1:256) (Exim 4.82) (envelope-from ) id 1g20b9-0002fJ-Fi; Mon, 17 Sep 2018 16:58:23 -0400 From: ludo@gnu.org (Ludovic =?utf-8?Q?Court=C3=A8s?=) To: Eric Brown Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> <87bm90uo09.fsf@fastmail.com> X-URL: http://www.fdn.fr/~lcourtes/ X-Revolutionary-Date: Jour de la Vertu de =?utf-8?Q?l'Ann=C3=A9e?= 226 de la =?utf-8?Q?R=C3=A9volution?= X-PGP-Key-ID: 0x090B11993D9AEBB5 X-PGP-Key: http://www.fdn.fr/~lcourtes/ludovic.asc X-PGP-Fingerprint: 3CE4 6455 8A84 FDC6 9DB4 0CFB 090B 1199 3D9A EBB5 X-OS: x86_64-pc-linux-gnu Date: Mon, 17 Sep 2018 22:58:22 +0200 In-Reply-To: <87bm90uo09.fsf@fastmail.com> (Eric Brown's message of "Fri, 14 Sep 2018 09:55:50 -0500") Message-ID: <875zz36du9.fsf@gnu.org> User-Agent: Gnus/5.13 (Gnus v5.13) Emacs/26.1 (gnu/linux) MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="=-=-=" X-detected-operating-system: by eggs.gnu.org: GNU/Linux 2.2.x-3.x [generic] X-Received-From: 2001:4830:134:3::e X-Spam-Score: 0.0 (/) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.0 (-) --=-=-= Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi Eric, We=E2=80=99re almost there! :-) Eric Brown skribis: > Thank you for your fixes! I've attached a revised patch. I'm well beyond > my comfort zone, so I hope it applies cleanly and works. > > The default location of pymolcas is a little sketchy, being placed in > the first writable location in PATH, and I believe will not be fixed > upstream: > > https://gitlab.com/Molcas/OpenMolcas/issues/70 > > I have added comments to the chemistry.scm file. I made small changes (moved comments about the patch at the top of the patch; switch to =E2=80=98texlive-union=E2=80=99, which is much smaller tha= n =E2=80=98texlive=E2=80=99), leading to the attached patch. It=E2=80=99s all good, except that the file layout really doesn=E2=80=99t m= atch the usual conventions: --8<---------------cut here---------------start------------->8--- $ find /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09 /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09 /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/basis_library /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/basis_library/= TZ /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/basis_library/= AUG-PC-4 [...] /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/sbin /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/sbin/help_basis /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/sbin/help_doc /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/lib /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/lib/libmolcas.a /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/bin /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/bin/ffpt.exe /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/bin/loprop.exe [...] /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/data/quater.pr= gm /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/data/rasscf.pr= gm /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/.molcasversion /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/molcas.rte /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/CONTRIBUTORS.md /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/LICENSE --8<---------------cut here---------------end--------------->8--- Ideally basis_library/ and data/ would go under share/openmolcas, while CONTRIBUTORS.md and LICENSE would go to share/doc/openmolcas. Also, it would be nice to remove the =E2=80=98.exe=E2=80=99 extension. Do you think you could easily fiddle with CMake to fix these and/or report it upstream? I could apply the patch as is but I think users may not be pleased by this. WDYT? Thank you for your time, and sorry for the extra round trip! Ludo=E2=80=99. --=-=-= Content-Type: text/x-patch; charset=utf-8 Content-Disposition: inline; filename=0001-gnu-Add-openmolcas.patch Content-Transfer-Encoding: quoted-printable Content-Description: the patch >From b4caef67aaae349e0aa77fc22517872ff8ca79cb Mon Sep 17 00:00:00 2001 From: Eric Brown Date: Fri, 14 Sep 2018 09:27:35 -0500 Subject: [PATCH] gnu: Add openmolcas. MIME-Version: 1.0 Content-Type: text/plain; charset=3DUTF-8 Content-Transfer-Encoding: 8bit * gnu/packages/chemistry.scm (openmolcas): New variable. * gnu/packages/patches/openmolcas-pymolcas-openblas.patch: New file. * gnu/local.mk (dist_patch_DATA): Add it. Signed-off-by: Ludovic Court=C3=A8s --- gnu/local.mk | 1 + gnu/packages/chemistry.scm | 51 ++++++++++ .../openmolcas-pymolcas-openblas.patch | 92 +++++++++++++++++++ 3 files changed, 144 insertions(+) create mode 100644 gnu/packages/patches/openmolcas-pymolcas-openblas.patch diff --git a/gnu/local.mk b/gnu/local.mk index d37a193ad..4c5a1fbd4 100644 --- a/gnu/local.mk +++ b/gnu/local.mk @@ -1006,6 +1006,7 @@ dist_patch_DATA =3D \ %D%/packages/patches/opencascade-oce-glibc-2.26.patch \ %D%/packages/patches/openfoam-4.1-cleanup.patch \ %D%/packages/patches/openldap-CVE-2017-9287.patch \ + %D%/packages/patches/openmolcas-pymolcas-openblas.patch \ %D%/packages/patches/openocd-nrf52.patch \ %D%/packages/patches/opensmtpd-fix-crash.patch \ %D%/packages/patches/openssl-runpath.patch \ diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 03120aaee..bdb17c30d 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1,6 +1,7 @@ ;;; GNU Guix --- Functional package management for GNU ;;; Copyright =C2=A9 2018 Konrad Hinsen ;;; Copyright =C2=A9 2018 Kei Kebreau +;;; Copyright =C2=A9 2018 Eric Brown ;;; ;;; This file is part of GNU Guix. ;;; @@ -26,12 +27,16 @@ #:use-module (gnu packages boost) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages gcc) + #:use-module (gnu packages ghostscript) #:use-module (gnu packages gl) #:use-module (gnu packages gv) #:use-module (gnu packages maths) + #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) #:use-module (gnu packages python) #:use-module (gnu packages qt) + #:use-module (gnu packages tex) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) #:use-module (guix build-system gnu) @@ -322,3 +327,49 @@ 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 openmolcas + (package + (name "openmolcas") + (version "18.09") + (source (origin + (method url-fetch) + (uri (string-append "https://gitlab.com/Molcas/OpenMolcas" + "/-/archive/v" version "/OpenMolcas-v" + version ".tar.gz")) + (file-name (string-append name "-" version ".tar.gz")) + (sha256 + (base32 + "1krrkff5b4zp9ii1m9v3zzw8d99k72fcwwv3rif8cp10cpxi1wxl")) + (patches + (search-patches "openmolcas-pymolcas-openblas.patch")))) + (build-system cmake-build-system) + (arguments + `(#:build-type "Release" + #:configure-flags + (list "-DLINALG=3DOpenBLAS" + (string-append "-DOPENBLASROOT=3D" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=3D" + (assoc-ref %build-inputs "blas") + "/lib/libopenblas_ilp64.so")))) + (native-inputs + `(("fortran" ,gfortran) + ("ghostscript" ,ghostscript) + ("perl" ,perl) + ("pkg-config" ,pkg-config) + ("python" ,python) + ("python-pyparsing" ,python-pyparsing) + ("python-six" ,python-six) + ("texlive" ,(texlive-union)))) + (inputs + `(("hdf5" ,hdf5) + ("blas" ,openblas-ilp64))) + (home-page "https://gitlab.com/Molcas/OpenMolcas") + (synopsis "Multi-reference electronic structure theory program") + (description "OpenMolcas is a quantum chemistry software package devel= oped +by scientists and intended to be used by scientists. It includes programs= to +apply many different electronic structure methods to chemical systems, but= its +key feature is the multiconfigurational approach, with methods like CASSCF= and +CASPT2.") + (license license:lgpl2.1))) diff --git a/gnu/packages/patches/openmolcas-pymolcas-openblas.patch b/gnu/= packages/patches/openmolcas-pymolcas-openblas.patch new file mode 100644 index 000000000..84f348721 --- /dev/null +++ b/gnu/packages/patches/openmolcas-pymolcas-openblas.patch @@ -0,0 +1,92 @@ +By default, pymolcas is installed in the first writable directory in the +user's PATH. This patch places it in the bin/ directory alongside the oth= er +OpenMolcas binaries. + +The default search for the OpenBLAS library is obviated and the directory = name +is supplied as an argument to CMake. + +diff --git OpenMolcas-v18.09/CMakeLists.txt OpenMolcas-v18.09/CMakeLists.t= xt +index a4071fd..53d8df5 100644 +--- OpenMolcas-v18.09/CMakeLists.txt ++++ OpenMolcas-v18.09/CMakeLists.txt +@@ -1338,42 +1338,8 @@ if (LINALG STREQUAL "OpenBLAS") + endif () +=20 + # search for the OpenBLAS library +- find_library (LIBOPENBLAS +- NAMES openblas +- PATHS ${OPENBLASROOT} +- PATH_SUFFIXES lib +- NO_DEFAULT_PATH) +- +- if (NOT LIBOPENBLAS) +- message (FATAL_ERROR +- "OpenBLAS library not found, please check that " +- "the OPENBLASROOT variable is set and points to " +- "a valid OpenBLAS installation directory." +- ) +- endif () +- +- # here we check if LIBOPENBLAS has changed after it was processed +- # succesfully, if not we do not need to rerun anything here. +- if (NOT LIBOPENBLAS STREQUAL LIBOPENBLAS_LAST) +- # check if the OpenBLAS library contains LAPACK functiona= lity +- message ("-- Checking OpenBLAS for LAPACK functionality..= .") +- include(CheckFortranFunctionExists) +- set (CMAKE_REQUIRED_LIBRARIES ${LIBOPENBLAS}) +- unset (OPENBLAS_WITH_LAPACK CACHE) +- check_fortran_function_exists("dsyev" OPENBLAS_WITH_LAPAC= K) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBL= AS library, " +- "please build OpenBLAS with NO_LAPACK=3D0= defined." +- ) +- endif () +- # save the last location to check if it changed between c= onfigurations +- set (LIBOPENBLAS_LAST ${LIBOPENBLAS} CACHE INTERNAL "last= value." FORCE) +- endif () +- + add_definitions (-D_OPENBLAS_) +- set (LINALG_LIBRARIES ${LIBOPENBLAS}) ++ set (LINALG_LIBRARIES ${LINALG_LIBRARIES}) + else () + mark_as_advanced(FORCE OPENBLASROOT) + endif () +@@ -3167,11 +3168,10 @@ install (PROGRAMS + if (DEFINED PYMOLCAS_TARGET) + install (PROGRAMS + ${PYMOLCAS_TARGET} +- DESTINATION ${CMAKE_INSTALL_PREFIX}/sbin ++ DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + RENAME pymolcas + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () +=20 + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,5 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) +=20 +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/ins= tall_driver.sh ${MOLCAS_DRIVER})") + endif () +=20 +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INS= TALL_PREFIX}; echo `pwd` > $HOME/.Molcas/molcas 2> /dev/null\")") +-endif () +diff --git OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt OpenMolcas-v18.= 09/Tools/pymolcas/CMakeLists.txt +index 0d576fa..f9ba6d7 100644 +--- OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt ++++ OpenMolcas-v18.09/Tools/pymolcas/CMakeLists.txt +@@ -52,9 +52,5 @@ if (PYTHONINTERP_FOUND) + DEPENDS ${PYMOLCAS_TARGET} + ) +=20 +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.s= h ${PYMOLCAS_TARGET} +- ) +=20 + endif () --=20 2.18.0 --=-=-=-- From debbugs-submit-bounces@debbugs.gnu.org Wed Sep 19 20:13:44 2018 Received: (at 32691) by debbugs.gnu.org; 20 Sep 2018 00:13:44 +0000 Received: from localhost ([127.0.0.1]:46174 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g2mbI-0006hk-9G for submit@debbugs.gnu.org; Wed, 19 Sep 2018 20:13:44 -0400 Received: from out1-smtp.messagingengine.com ([66.111.4.25]:54409) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g2mbG-0006hc-WC for 32691@debbugs.gnu.org; Wed, 19 Sep 2018 20:13:43 -0400 Received: from compute7.internal (compute7.nyi.internal [10.202.2.47]) by mailout.nyi.internal (Postfix) with ESMTP id CA66321BD9; Wed, 19 Sep 2018 20:13:42 -0400 (EDT) Received: from mailfrontend1 ([10.202.2.162]) by compute7.internal (MEProxy); Wed, 19 Sep 2018 20:13:42 -0400 DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=fastmail.com; h= cc:content-transfer-encoding:content-type:date:from:in-reply-to :message-id:mime-version:references:subject:to:x-me-sender :x-me-sender:x-sasl-enc; s=fm3; bh=z2sPAX2uidZyRv1BI+3D2yXu6PvxZ a/fv+us5kmPoGo=; b=Ab6Xw8IIoW/ehUZkLU7IooducKMkPgCG/m9mYG4DgatWj 7y4kpwi7yGzYuar4OFjTJtQsy9ej+yh4ZF9V673NxOyi4mcwXMIIL3FwF+U2pU1K 3B9prDGc2Ci0pNn/zqdgdrKYV1W0IGIYFXTM9rLdOcqdqfj0p+Z7FjzvWn5/lVvZ fZ69VZFtcaKkZIPHtgh9+bd9baUK9xxQv/vcogQhT7fLcKiMraYS9yFWqftl2xII tpCwSeW5t8OVsWdA5K6JwiHFtFnOyCSVY4k1uaGZ8qoswcSMXjitjgR0XyJt1ez4 glNhzg59M1z8fcEBelEIceRwmmTTzAx89P1DxkyYw== DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d= messagingengine.com; h=cc:content-transfer-encoding:content-type :date:from:in-reply-to:message-id:mime-version:references :subject:to:x-me-sender:x-me-sender:x-sasl-enc; s=fm3; bh=z2sPAX 2uidZyRv1BI+3D2yXu6PvxZa/fv+us5kmPoGo=; b=VyNMp08vhk3BrWihmk+DAe 2jnFEWBQwCCDfrBQu8b6Gkf4Ig/r/nygdUFO9FpW+4JNo7OS8nYLNHUKexXyrzx4 QxJq3EOzwkncQCiciPh+F1H8J4m3L34EdxMRWvpTFFOC+BXdKWrHXnxxCrpLXjNC 1MyfDK/s5FMCUBHQYBTMR38BGRuhIGyTfhZcDsRe6C2i6+Qs2ypPoAMjfATS/1/D SyqtkQOGf7wsZ4+/FMHvqswmFKRLsxw/gE8E/7P1FW2bRG6iNOTt5+vTSrPgH5Jh rFGMENbdRxBjDJlaEm9a6KPij3MkHKBxl0BITcbQUDpIxlCDjnJD1rdi+hW13A/A == X-ME-Proxy: X-ME-Sender: Received: from localhost (c-24-12-214-32.hsd1.il.comcast.net [24.12.214.32]) by mail.messagingengine.com (Postfix) with ESMTPA id 1E3BEE4149; Wed, 19 Sep 2018 20:13:42 -0400 (EDT) From: Eric Brown To: ludo@gnu.org (Ludovic =?utf-8?Q?Court=C3=A8s?=) Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> <87bm90uo09.fsf@fastmail.com> <875zz36du9.fsf@gnu.org> Date: Wed, 19 Sep 2018 19:13:40 -0500 In-Reply-To: <875zz36du9.fsf@gnu.org> ("Ludovic =?utf-8?Q?Court=C3=A8s=22'?= =?utf-8?Q?s?= message of "Mon, 17 Sep 2018 22:58:22 +0200") Message-ID: <87worhvxe3.fsf@fastmail.com> User-Agent: Gnus/5.13 (Gnus v5.13) Emacs/26.1 (gnu/linux) MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable X-Spam-Score: -0.7 (/) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.7 (-) ludo@gnu.org (Ludovic Court=C3=A8s) writes: > Hi Eric, > > We=E2=80=99re almost there! :-) > > I made small changes (moved comments about the patch at the top of the > patch; switch to =E2=80=98texlive-union=E2=80=99, which is much smaller t= han =E2=80=98texlive=E2=80=99), > leading to the attached patch. > > It=E2=80=99s all good, except that the file layout really doesn=E2=80=99t= match the > usual conventions: > > [...] > > Ideally basis_library/ and data/ would go under share/openmolcas, while > CONTRIBUTORS.md and LICENSE would go to share/doc/openmolcas. Also, it > would be nice to remove the =E2=80=98.exe=E2=80=99 extension. > > Do you think you could easily fiddle with CMake to fix these and/or > report it upstream? I could apply the patch as is but I think users may > not be pleased by this. WDYT? > > Thank you for your time, and sorry for the extra round trip! Hi Ludo', Thank you again. Indeed, "/" gets littered with some files that out to go into share. This has been noted in discussions upstream. Though we've put a bunch of work into this, I think it would be good to pause and see if we can make some of these changes upstream, as you suggest. (Also I need some time to brush up on CMake -- perhaps I can contribute some of these changes myself.) Warm regards, Eric From debbugs-submit-bounces@debbugs.gnu.org Fri Sep 21 07:22:49 2018 Received: (at 32691) by debbugs.gnu.org; 21 Sep 2018 11:22:49 +0000 Received: from localhost ([127.0.0.1]:47682 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g3JWK-0001Tu-R6 for submit@debbugs.gnu.org; Fri, 21 Sep 2018 07:22:49 -0400 Received: from eggs.gnu.org ([208.118.235.92]:49972) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1g3JWJ-0001Th-Al for 32691@debbugs.gnu.org; Fri, 21 Sep 2018 07:22:47 -0400 Received: from Debian-exim by eggs.gnu.org with spam-scanned (Exim 4.71) (envelope-from ) id 1g3JWA-0002t2-U7 for 32691@debbugs.gnu.org; Fri, 21 Sep 2018 07:22:42 -0400 X-Spam-Checker-Version: SpamAssassin 3.3.2 (2011-06-06) on eggs.gnu.org X-Spam-Level: X-Spam-Status: No, score=-1.9 required=5.0 tests=BAYES_00 autolearn=disabled version=3.3.2 Received: from fencepost.gnu.org ([2001:4830:134:3::e]:58540) by eggs.gnu.org with esmtp (Exim 4.71) (envelope-from ) id 1g3JWA-0002sY-Ft; Fri, 21 Sep 2018 07:22:38 -0400 Received: from [193.50.110.247] (port=54700 helo=ribbon) by fencepost.gnu.org with esmtpsa (TLS1.2:RSA_AES_256_CBC_SHA1:256) (Exim 4.82) (envelope-from ) id 1g3JWA-0006Sf-5e; Fri, 21 Sep 2018 07:22:38 -0400 From: ludo@gnu.org (Ludovic =?utf-8?Q?Court=C3=A8s?=) To: Eric Brown Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> <87bm90uo09.fsf@fastmail.com> <875zz36du9.fsf@gnu.org> <87worhvxe3.fsf@fastmail.com> X-URL: http://www.fdn.fr/~lcourtes/ X-Revolutionary-Date: Jour des =?utf-8?Q?R=C3=A9compenses?= de =?utf-8?Q?l?= =?utf-8?Q?'Ann=C3=A9e?= 226 de la =?utf-8?Q?R=C3=A9volution?= X-PGP-Key-ID: 0x090B11993D9AEBB5 X-PGP-Key: http://www.fdn.fr/~lcourtes/ludovic.asc X-PGP-Fingerprint: 3CE4 6455 8A84 FDC6 9DB4 0CFB 090B 1199 3D9A EBB5 X-OS: x86_64-pc-linux-gnu Date: Fri, 21 Sep 2018 13:22:36 +0200 In-Reply-To: <87worhvxe3.fsf@fastmail.com> (Eric Brown's message of "Wed, 19 Sep 2018 19:13:40 -0500") Message-ID: <87k1nf5c3n.fsf@gnu.org> User-Agent: Gnus/5.13 (Gnus v5.13) Emacs/26.1 (gnu/linux) MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable X-detected-operating-system: by eggs.gnu.org: GNU/Linux 2.2.x-3.x [generic] X-Received-From: 2001:4830:134:3::e X-Spam-Score: -5.0 (-----) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -6.0 (------) Hi Eric, Eric Brown skribis: > ludo@gnu.org (Ludovic Court=C3=A8s) writes: [...] >> Ideally basis_library/ and data/ would go under share/openmolcas, while >> CONTRIBUTORS.md and LICENSE would go to share/doc/openmolcas. Also, it >> would be nice to remove the =E2=80=98.exe=E2=80=99 extension. >> >> Do you think you could easily fiddle with CMake to fix these and/or >> report it upstream? I could apply the patch as is but I think users may >> not be pleased by this. WDYT? >> >> Thank you for your time, and sorry for the extra round trip! > > Hi Ludo', > > Thank you again. Indeed, "/" gets littered with some files that out to > go into share. This has been noted in discussions upstream. > > Though we've put a bunch of work into this, I think it would be good to > pause and see if we can make some of these changes upstream, as you > suggest. Sounds good, let us know how it goes. Thanks, Ludo=E2=80=99. From debbugs-submit-bounces@debbugs.gnu.org Mon Sep 13 04:01:41 2021 Received: (at 32691) by debbugs.gnu.org; 13 Sep 2021 08:01:41 +0000 Received: from localhost ([127.0.0.1]:44133 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1mPguL-00031S-K7 for submit@debbugs.gnu.org; Mon, 13 Sep 2021 04:01:41 -0400 Received: from out0.migadu.com ([94.23.1.103]:55744) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1mPguJ-00031J-Iy for 32691@debbugs.gnu.org; Mon, 13 Sep 2021 04:01:40 -0400 X-Report-Abuse: Please report any abuse attempt to abuse@migadu.com and include these headers. DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=mgsn.dev; s=key1; t=1631520097; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding: in-reply-to:in-reply-to:references:references; bh=uRQLW7XsrMvi5phRdv9Tb/+cgOCPyJozfsM6T/ZWzpE=; b=H0+3eXRrxqQP/YB0IdorvsV7hIv2ZU11YM18Wh9xvVbFcVntnCw1vFfKTNhqdmcft2tDqx 79LURoZ6cnzWXhclxWBp3mTmYMrKULpuerMYjGOvGfKU4RdXHOt5BPcUYGBoZaM1qqbZj2 IgtK6q3BKSQtDlONoJLh97mkTO/55uc= From: Sarah Morgensen To: Eric Brown Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> <87bm90uo09.fsf@fastmail.com> <875zz36du9.fsf@gnu.org> <87worhvxe3.fsf@fastmail.com> Date: Mon, 13 Sep 2021 01:01:36 -0700 In-Reply-To: <87worhvxe3.fsf@fastmail.com> (Eric Brown's message of "Wed, 19 Sep 2018 19:13:40 -0500 (2 years, 51 weeks, 1 day ago)") Message-ID: <86tuioj44f.fsf@mgsn.dev> MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable X-Migadu-Flow: FLOW_OUT X-Migadu-Auth-User: iskarian@mgsn.dev X-Spam-Score: -0.7 (/) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.7 (-) Hello Eric, Eric Brown writes: > ludo@gnu.org (Ludovic Court=C3=A8s) writes: > >> Hi Eric, >> >> We=E2=80=99re almost there! :-) >> >> I made small changes (moved comments about the patch at the top of the >> patch; switch to =E2=80=98texlive-union=E2=80=99, which is much smaller = than =E2=80=98texlive=E2=80=99), >> leading to the attached patch. >> >> It=E2=80=99s all good, except that the file layout really doesn=E2=80=99= t match the >> usual conventions: >> >> [...] >> >> Ideally basis_library/ and data/ would go under share/openmolcas, while >> CONTRIBUTORS.md and LICENSE would go to share/doc/openmolcas. Also, it >> would be nice to remove the =E2=80=98.exe=E2=80=99 extension. >> >> Do you think you could easily fiddle with CMake to fix these and/or >> report it upstream? I could apply the patch as is but I think users may >> not be pleased by this. WDYT? >> >> Thank you for your time, and sorry for the extra round trip! > > Hi Ludo', > > Thank you again. Indeed, "/" gets littered with some files that out to > go into share. This has been noted in discussions upstream. > > Though we've put a bunch of work into this, I think it would be good to > pause and see if we can make some of these changes upstream, as you > suggest. > > (Also I need some time to brush up on CMake -- perhaps I can contribute > some of these changes myself.) > > Warm regards, > Eric Thanks for all your work on this package. Did you ever make further progress on this? Are you still interested in working on getting OpenMolcas in Guix? -- Sarah From debbugs-submit-bounces@debbugs.gnu.org Mon Sep 13 08:53:57 2021 Received: (at 32691) by debbugs.gnu.org; 13 Sep 2021 12:53:57 +0000 Received: from localhost ([127.0.0.1]:44626 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1mPlTA-0003Th-Tu for submit@debbugs.gnu.org; Mon, 13 Sep 2021 08:53:57 -0400 Received: from wout2-smtp.messagingengine.com ([64.147.123.25]:54083) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1mPlT5-0003TM-M6 for 32691@debbugs.gnu.org; Mon, 13 Sep 2021 08:53:56 -0400 Received: from compute2.internal (compute2.nyi.internal [10.202.2.42]) by mailout.west.internal (Postfix) with ESMTP id 4EA8A320091C; Mon, 13 Sep 2021 08:53:45 -0400 (EDT) Received: from mailfrontend1 ([10.202.2.162]) by compute2.internal (MEProxy); Mon, 13 Sep 2021 08:53:45 -0400 DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=ericcbrown.com; h=content-type:mime-version:subject:from:in-reply-to:date:cc :content-transfer-encoding:message-id:references:to; s=fm3; bh=A xp0WXp7Y0FbiSy41Gti2FhqteJJtcLxlnlUGk1nmr8=; b=kQ87q9eFSxpTSwHcx Ii0IC/0v+O5dcpWj5SauH2mUuCI7lQ+yCzuhLXzrpqzeV/Wz4qMsBFXNkkzQ69XC CDobRGi3dSPGM0kwGliENzzKx5sOg2y1laN4jcMsJ7cu/ZlBsn+lpW6k+gsWhLly 9f7IRuJm6o0p5Lhe5QSUGeIUavWWdNIZETiOXXNLm8nEzOTQ0FTz9LJ+z0cseBtL G+xwRgPi8KMSfllS+Cc+iGg54tFDE4LgiiULeJF9qm+woTva8RqFmhH8a6beRTgy ReE5yExNHPvthLu5Gk3Oitc/HgOR9W4Y+cj3sKc4og6eDsDKO5GON4iPOwGtihkp fkgnw== DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d= messagingengine.com; h=cc:content-transfer-encoding:content-type :date:from:in-reply-to:message-id:mime-version:references :subject:to:x-me-proxy:x-me-proxy:x-me-sender:x-me-sender :x-sasl-enc; s=fm3; bh=Axp0WXp7Y0FbiSy41Gti2FhqteJJtcLxlnlUGk1nm r8=; b=XBQ8eoIeVG+FfY0CleSqjBZP2DDYtt3unZhR0Y4rMqyZjUKZ3DP5Z3yZn s8I2qBHo46nmazUBOTcoqBB6nhFX3iDGSXM1/B5/mMXk3/vuE7fXIXcT3/SIYBeL BptS+nsUqfocdcKvuthOXAZPhT7DLe7llz3FNJtXJDFZDkc1pbyLROK4Z1BYp5Oc 1Z7ZBp1D7O8Z9cmeSr9gcy3+Ym7U9g+wxR6mI9MDTEtzfPz4SoChwfpJ9BJmLNYu 1Bp7XgsHv+zvNCp4FradE0q2Fsr8DIv5uaM9aOYYXv0XCkB1EjEd6NvpcV7/RNby T00B9rxwS2C5LyL8UZu1vm7J0jJ+g== X-ME-Sender: X-ME-Received: X-ME-Proxy-Cause: gggruggvucftvghtrhhoucdtuddrgedvtddrudegjedgheehucetufdoteggodetrfdotf fvucfrrhhofhhilhgvmecuhfgrshhtofgrihhlpdfqfgfvpdfurfetoffkrfgpnffqhgen uceurghilhhouhhtmecufedttdenucenucfjughrpegtggfuhfgjfffgkfhfvffosehtqh hmtdhhtdejnecuhfhrohhmpefgrhhitgcuuehrohifnhcuoegvtggsrhhofihnsegvrhhi tggtsghrohifnhdrtghomheqnecuggftrfgrthhtvghrnhepteejfffhfeegieegieetud eludeftdeugffgfeetfeeuveeuhfeiuddvjedvieehnecuffhomhgrihhnpegvrhhitggt sghrohifnhdrtghomhenucevlhhushhtvghrufhiiigvpedtnecurfgrrhgrmhepmhgrih hlfhhrohhmpegvtggsrhhofihnsegvrhhitggtsghrohifnhdrtghomh X-ME-Proxy: Received: by mail.messagingengine.com (Postfix) with ESMTPA; Mon, 13 Sep 2021 08:53:44 -0400 (EDT) Content-Type: text/plain; charset=utf-8 Mime-Version: 1.0 (Mac OS X Mail 15.0 \(3693.0.1.1.10\)) Subject: Re: bug#32691: OpenMolcas From: Eric Brown In-Reply-To: <86tuioj44f.fsf@mgsn.dev> Date: Mon, 13 Sep 2021 07:53:43 -0500 Content-Transfer-Encoding: quoted-printable Message-Id: References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> <87bm90uo09.fsf@fastmail.com> <875zz36du9.fsf@gnu.org> <87worhvxe3.fsf@fastmail.com> <86tuioj44f.fsf@mgsn.dev> To: Sarah Morgensen X-Mailer: Apple Mail (2.3693.0.1.1.10) X-Spam-Score: -0.7 (/) X-Debbugs-Envelope-To: 32691 Cc: Eric Brown , 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.7 (-) > On Sep 13, 2021, at 3:01 AM, Sarah Morgensen = wrote: >=20 >=20 > Thanks for all your work on this package. Did you ever make further > progress on this? Are you still interested in working on getting > OpenMolcas in Guix? >=20 > =E2=80=94 > Sarah Hi Sarah, I have made a new port from scratch, which I am testing currently. It = can be found here: (channel (name 'ecbrown-guix) (url "https://ericcbrown.com/ecbrown/ecbrown-guix.git") (introduction (make-channel-introduction "72e02daa4cf59a5e591387e299729f2509128b58" (openpgp-fingerprint "AA5F 523D FD6D 0478 8505 6A7D C1D5 F8F0 85BF 4CF3")))) I would appreciate any help that you might provide! Best regards, Eric From debbugs-submit-bounces@debbugs.gnu.org Fri Sep 24 21:16:00 2021 Received: (at 32691) by debbugs.gnu.org; 25 Sep 2021 01:16:00 +0000 Received: from localhost ([127.0.0.1]:59678 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1mTwIJ-0004J0-RK for submit@debbugs.gnu.org; Fri, 24 Sep 2021 21:16:00 -0400 Received: from out2.migadu.com ([188.165.223.204]:12541) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1mTwIH-0004FO-49 for 32691@debbugs.gnu.org; Fri, 24 Sep 2021 21:15:58 -0400 X-Report-Abuse: Please report any abuse attempt to abuse@migadu.com and include these headers. DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=mgsn.dev; s=key1; t=1632532554; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding: in-reply-to:in-reply-to:references:references; bh=+6E4OVugLebhpF7UhvXMMVCq7JPICPgyoGfxrhlHnD4=; b=YpksTNTSRRMpAgXl7PHqwtIYamuJ5Mg5yFIk4h48hb38K/L6Fuzg8me8fiKTaJ0vlzB45f CME718uqdvmh7VwRYrrZms8klaEoBi0tO3imWkGgLvh5z04WsYg28ni0y1uJi5vvHCyyzj Q6yX82dxwMUjygHHUXSvNdiE9uOEu1Q= From: Sarah Morgensen To: Eric Brown Subject: Re: bug#32691: OpenMolcas References: <87d0tkk6gh.fsf@fastmail.com> <87h8isjund.fsf@gnu.org> <87bm90uo09.fsf@fastmail.com> <875zz36du9.fsf@gnu.org> <87worhvxe3.fsf@fastmail.com> <86tuioj44f.fsf@mgsn.dev> Date: Fri, 24 Sep 2021 18:15:52 -0700 In-Reply-To: (Eric Brown's message of "Mon, 13 Sep 2021 07:53:43 -0500 (1 week, 4 days, 12 hours ago)") Message-ID: <86sfxtwj3r.fsf@mgsn.dev> MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable X-Migadu-Flow: FLOW_OUT X-Migadu-Auth-User: iskarian@mgsn.dev X-Spam-Score: -0.0 (/) X-Debbugs-Envelope-To: 32691 Cc: 32691@debbugs.gnu.org X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.0 (-) Hi Eric, Eric Brown writes: >> On Sep 13, 2021, at 3:01 AM, Sarah Morgensen wrote: >>=20 >>=20 >> Thanks for all your work on this package. Did you ever make further >> progress on this? Are you still interested in working on getting >> OpenMolcas in Guix? >>=20 >> =E2=80=94 >> Sarah > > Hi Sarah, > > I have made a new port from scratch, which I am testing currently. It ca= n be found here: > > (channel > (name 'ecbrown-guix) > (url "https://ericcbrown.com/ecbrown/ecbrown-guix.git") > (introduction > (make-channel-introduction > "72e02daa4cf59a5e591387e299729f2509128b58" > (openpgp-fingerprint > "AA5F 523D FD6D 0478 8505 6A7D C1D5 F8F0 85BF 4CF3")))) > > I would appreciate any help that you might provide! > > Best regards, > Eric I'm glad to see that you've continued to work on this! I took a look at your definition and the package it builds, and I'll start with two things: Syntactically, you can do something like this in your extra phase: (let* ((out (assoc-ref outputs "out")) (share (string-append out "/share/openmolcas"))) (mkdir-p share) (for-each (lambda (file) (rename-file file (string-append share "/" file))) '("LICENSE" "data" ...)) and to symlink (like you allude to in the phase name): (symlink target name) Looking at the actual package, it looks like there are several ".exe" executables (which are actually ELF and runnable on Linux?) along with matching ".prgm" files which (it looks like) are required to load and run the executables. Are these part of OpenMolcas itself, or are they examples or something? It would be best if we can avoid putting architecture-specific files (that is, executables) in "/share". Finally, rather than propagating python inputs, we can probably use the 'wrap' phase from python-build-system. Adding that is a bit more complex, but you can look at the 'nncp' package for an example of how this is done (it uses gnu-build-system, but takes phases from go-build-system). Okay, that was three things, but what can you do? :) -- Sarah From debbugs-submit-bounces@debbugs.gnu.org Sun Aug 27 04:54:12 2023 Received: (at 32691) by debbugs.gnu.org; 27 Aug 2023 08:54:12 +0000 Received: from localhost ([127.0.0.1]:44138 helo=debbugs.gnu.org) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1qaBX9-0004Md-RJ for submit@debbugs.gnu.org; Sun, 27 Aug 2023 04:54:12 -0400 Received: from hera.aquilenet.fr ([2a0c:e300::1]:50624) by debbugs.gnu.org with esmtp (Exim 4.84_2) (envelope-from ) id 1qaBX8-0004MP-60 for 32691@debbugs.gnu.org; Sun, 27 Aug 2023 04:54:10 -0400 Received: from localhost (localhost [127.0.0.1]) by hera.aquilenet.fr (Postfix) with ESMTP id 0FCB622B; Sun, 27 Aug 2023 10:53:59 +0200 (CEST) X-Virus-Scanned: Debian amavisd-new at hera.aquilenet.fr Received: from hera.aquilenet.fr ([127.0.0.1]) by localhost (hera.aquilenet.fr [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id GFFqnt9_Y9hG; Sun, 27 Aug 2023 10:53:58 +0200 (CEST) Received: from jurong (unknown [IPv6:2001:861:c4:f2f0::c64]) by hera.aquilenet.fr (Postfix) with ESMTPSA id 9CC51189; Sun, 27 Aug 2023 10:53:58 +0200 (CEST) Date: Sun, 27 Aug 2023 10:53:57 +0200 From: Andreas Enge To: 32691@debbugs.gnu.org Subject: Progress Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline X-Spam-Score: -0.0 (/) X-Debbugs-Envelope-To: 32691 X-BeenThere: debbugs-submit@debbugs.gnu.org X-Mailman-Version: 2.1.18 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , Errors-To: debbugs-submit-bounces@debbugs.gnu.org Sender: "Debbugs-submit" X-Spam-Score: -1.0 (-) Hello, has there been any progress on this? Is there a way forward, or should we close the issue? Andreas