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 = \ %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 © 2018 Konrad Hinsen ;;; Copyright © 2018 Kei Kebreau +;;; Copyright © 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=OpenBLAS" + (string-append "-DOPENBLASROOT=" + (assoc-ref %build-inputs "blas")) + (string-append "-DLINALG_LIBRARIES=" + (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 developed +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.txt +index a4071fd..53d8df5 100644 +--- OpenMolcas-v18.09/CMakeLists.txt ++++ OpenMolcas-v18.09/CMakeLists.txt +@@ -1338,42 +1338,8 @@ if (LINALG STREQUAL "OpenBLAS") + endif () + + # 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 functionality +- 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_LAPACK) +- if (NOT OPENBLAS_WITH_LAPACK) +- unset (LIBOPENBLAS CACHE) +- message (FATAL_ERROR +- "LAPACK functionality missing from OpenBLAS library, " +- "please build OpenBLAS with NO_LAPACK=0 defined." +- ) +- endif () +- # save the last location to check if it changed between configurations +- 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 + ) + +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.sh ${PYMOLCAS_TARGET})") + endif () + + if (DEFINED EXTRA_DIR) +@@ -3188,9 +3189,5 @@ if (DEFINED EXTRA_DIR) + DESTINATION ${CMAKE_INSTALL_PREFIX}/bin + ) + +- install (CODE "execute_process(COMMAND ${OPENMOLCAS_DIR}/sbin/install_driver.sh ${MOLCAS_DRIVER})") + endif () + +-if (IS_DIRECTORY "$ENV{HOME}/.Molcas") +- install (CODE "execute_process(COMMAND sh \"-c\" \"cd ${CMAKE_INSTALL_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} + ) + +- add_custom_command (TARGET pymolcas +- POST_BUILD +- COMMAND ${OPENMOLCAS_DIR}/sbin/install_pymolcas.sh ${PYMOLCAS_TARGET} +- ) + + endif () + -- 2.19.0