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Add CMake-based build files (#25)
Support both CMake and the old Make-based approach. Both can be automatically generated using the BUILDCONF.sh scripts to make sure that they stay up to date. Also enable GitHub Actions CI that checks that everything is up to date, the code compiles (with both Make and CMake) and that the test suite passes.
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‎.github/workflows/buildfiles.yml

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name: Verify build files
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on: [push, pull_request]
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jobs:
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build:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v1
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- name: Verify CMake/Make files
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run: ./contrib/genbuildall.sh --verify

‎.github/workflows/buildmake.yml

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name: Build with Make
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on: [push, pull_request]
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jobs:
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build:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v1
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- name: "Install dependencies"
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run: sudo apt-get install -y build-essential gfortran liblapack-dev libblas-dev openmpi-bin openmpi-common libopenmpi-dev
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- name: Build GRASP
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run: |
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source make_environment_gfortran
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cd src/ && make
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- name: Verify binaries
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run: ./contrib/checkbin.sh

‎.github/workflows/test.yml

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name: Tests
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on: [push, pull_request]
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jobs:
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build:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v1
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- name: "Install dependencies"
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run: sudo apt-get install -y build-essential gfortran liblapack-dev libblas-dev openmpi-bin openmpi-common libopenmpi-dev cmake
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- name: Build GRASP
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run: |
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./configure.sh
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cd build/
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make
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make install
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- name: Verify binaries
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run: ./contrib/checkbin.sh
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- name: Run test suite
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run: cd build/ && ctest

‎.gitignore

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*.out
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*.err
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# Ignore artifacts from Make builds
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*.o
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*.mod
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lib/*
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bin/*
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/bin/*
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!/bin/.gitkeep
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/lib/*
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!/lib/.gitkeep
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# Ignore generated CMake files
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build/
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build-*/
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CMakeLists.user
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# Ignore output log files
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*.out
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*.err

‎CMakeLists.txt

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# To build the CMake-based bits you first need to set up the build directory
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# (out of tree builds are preferred). For that run:
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#
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# mkdir build/ && cd build/ && cmake ..
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#
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# And then under the build/ directory simply call
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#
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# make
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#
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# which will compile and install all the libraries to lib/
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#
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cmake_minimum_required(VERSION 2.6)
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project(grasp)
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enable_language(Fortran)
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enable_testing()
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# "Release" will be the default build type, which gives us optimization flags etc.
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# The other relevant option would be "Debug", which disables optimizations and
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# enables debugging symbols. The debug build can be enabled when setting up the
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# build directory with CMake:
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#
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# cmake -DCMAKE_BUILD_TYPE=Debug ..
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#
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if(NOT CMAKE_BUILD_TYPE)
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set(CMAKE_BUILD_TYPE "Release" CACHE STRING
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"Choose the type of build, options are: Release Debug."
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FORCE
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)
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endif(NOT CMAKE_BUILD_TYPE)
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# Find the LAPACK and BLAS libraries
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find_package(BLAS REQUIRED)
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find_package(LAPACK REQUIRED)
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# We need special functions to handle linking Fortran modules between libraries
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# etc. The Fortran_MODULE_DIRECTORY_root variable is the directory where all the
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# .mod files get written to. It is set be the modules/ subdirectory of the build
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# directory.
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#
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# For every library, the modules get stored in
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# ${Fortran_MODULE_DIRECTORY_root}/<library_name>/ so the modules from different
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# libraries are separated from each other.
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#
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#
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# Command: setup_fortran_modules(target)
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#
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# Needs to be called on all libraries that provide modules. It set the
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# Fortran_MODULE_DIRECTORY variable for the target, which is then used by
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# target_link_libraries_Fortran to set up the appropriate include directories.
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#
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# Example:
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#
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# setup_fortran_modules(9290)
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#
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#
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# Command: target_link_libraries_Fortran(target mode libraries...)
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#
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# Similar to target_link_libraries(), but will also set up paths so that the
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# compiler could fine the the Fortran .mod files from of the libraries. Unlike
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# for the standard command, mode ( = PUBLIC, PRIVATE) is mandatory.
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#
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# Modified version of: https://stackoverflow.com/a/43918277/1601695
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#
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# Example:
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#
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# target_link_libraries_Fortran(rcsfsplit PRIVATE mod 9290)
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#
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set(Fortran_MODULE_DIRECTORY_root ${CMAKE_CURRENT_BINARY_DIR}/modules)
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function(setup_fortran_modules target)
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set_property(TARGET ${target} PROPERTY Fortran_MODULE_DIRECTORY "${Fortran_MODULE_DIRECTORY_root}/${target}")
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install(DIRECTORY "${Fortran_MODULE_DIRECTORY_root}/${target}" DESTINATION "${CMAKE_INSTALL_PREFIX}/lib/"
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FILES_MATCHING PATTERN "*.mod")
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endfunction()
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function(target_link_libraries_Fortran target mode)
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target_link_libraries(${target} ${mode} ${ARGN})
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foreach(lib IN LISTS ARGN)
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target_include_directories(${target} ${mode} $<TARGET_PROPERTY:${lib},Fortran_MODULE_DIRECTORY>)
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endforeach()
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endfunction()
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# We put the compiled binaries into the bin/ subdirectory of the build directory
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# and libraries into the lib/ subdirectory.
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set(CMAKE_RUNTIME_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/bin/")
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set(CMAKE_LIBRARY_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/lib/")
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set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/lib/")
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# To install the binaries into the standard <repo>/bin/ directory, you need to
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# call `make install`.
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set(CMAKE_INSTALL_PREFIX ${PROJECT_SOURCE_DIR})
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# Additional Fortran compiler flags.
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#
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# -fno-automatic: this was set in the original make_environment_gfortran_UBC file.
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#
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# Note: optimization should be enabled on the Release target automatically.
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#
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# If need be, you can also set up linker flags. E.g.:
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#
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# set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -static-libgfortran")
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#
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set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fno-automatic")
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message("Compiler flags etc. for this GRASP build:")
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message("* CMAKE_BUILD_TYPE: ${CMAKE_BUILD_TYPE}")
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message("* CMAKE_Fortran_COMPILER: ${CMAKE_Fortran_COMPILER}")
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message("* CMAKE_Fortran_COMPILER_VERSION: ${CMAKE_Fortran_COMPILER_VERSION}")
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message("* CMAKE_Fortran_FLAGS: ${CMAKE_Fortran_FLAGS}")
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message("* CMAKE_Fortran_FLAGS_RELEASE: ${CMAKE_Fortran_FLAGS_RELEASE}")
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message("* CMAKE_Fortran_FLAGS_DEBUG: ${CMAKE_Fortran_FLAGS_DEBUG}")
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message("* CMAKE_EXE_LINKER_FLAGS: ${CMAKE_EXE_LINKER_FLAGS}")
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message("* CMAKE_STATIC_LINKER_FLAGS: ${CMAKE_STATIC_LINKER_FLAGS}")
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message("* CMAKE_RUNTIME_OUTPUT_DIRECTORY: ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}")
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message("* CMAKE_LIBRARY_OUTPUT_DIRECTORY: ${CMAKE_LIBRARY_OUTPUT_DIRECTORY}")
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message("* CMAKE_ARCHIVE_OUTPUT_DIRECTORY: ${CMAKE_ARCHIVE_OUTPUT_DIRECTORY}")
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message("* BLAS_LIBRARIES: ${BLAS_LIBRARIES}")
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message("* BLAS_LINKER_FLAGS: ${BLAS_LINKER_FLAGS}")
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message("* LAPACK_LIBRARIES: ${LAPACK_LIBRARIES}")
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message("* LAPACK_LINKER_FLAGS: ${LAPACK_LINKER_FLAGS}")
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# GRASP libraries
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add_subdirectory("src/lib/libmod")
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add_subdirectory("src/lib/lib9290")
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add_subdirectory("src/lib/libdvd90")
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add_subdirectory("src/lib/libmcp90")
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add_subdirectory("src/lib/librang90")
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# GRASP application programs
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add_subdirectory("src/appl/HF")
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add_subdirectory("src/appl/jj2lsj90")
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add_subdirectory("src/appl/jjgen90")
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add_subdirectory("src/appl/rangular90")
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add_subdirectory("src/appl/rbiotransform90")
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add_subdirectory("src/appl/rci90")
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add_subdirectory("src/appl/rcsfgenerate90")
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add_subdirectory("src/appl/rcsfinteract90")
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add_subdirectory("src/appl/rcsfzerofirst90")
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add_subdirectory("src/appl/rhfs90")
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add_subdirectory("src/appl/rmcdhf90")
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add_subdirectory("src/appl/rnucleus90")
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add_subdirectory("src/appl/rtransition90")
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add_subdirectory("src/appl/rwfnestimate90")
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add_subdirectory("src/appl/sms90")
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# Additional GRASP tools and programs
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add_subdirectory("src/tool")
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# We only build MPI programs and libraries if we can actually find MPI on
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# the user's system.
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find_package(MPI)
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if(MPI_Fortran_FOUND)
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message("* MPI_Fortran_LIBRARIES: ${MPI_Fortran_LIBRARIES}")
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message("* MPI_Fortran_INCLUDE_PATH: ${MPI_Fortran_INCLUDE_PATH}")
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message("* MPI_Fortran_COMPILE_FLAGS: ${MPI_Fortran_COMPILE_FLAGS}")
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message("* MPI_Fortran_LINK_FLAGS: ${MPI_Fortran_LINK_FLAGS}")
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add_subdirectory("src/lib/mpi90")
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add_subdirectory("src/appl/rangular90_mpi")
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add_subdirectory("src/appl/rbiotransform90_mpi")
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add_subdirectory("src/appl/rci90_mpi")
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add_subdirectory("src/appl/rmcdhf90_mpi")
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add_subdirectory("src/appl/rtransition90_mpi")
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else()
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message("MPI libraries not found. Not building MPI-dependent programs.")
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endif(MPI_Fortran_FOUND)
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# Unit and integration tests
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add_subdirectory("test")
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# We use the CMakeLists.txt so that the user could easily add additional targets
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# to the GRASP build, such as additional (external) GRASP programs that need to
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# be linked agains the GRASP libraries.
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#
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# We also set the GRASP variable that the user-defined targets can use to figure
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# out where the root of the GRASP source tree is.
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set(GRASP ${PROJECT_SOURCE_DIR})
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unset(GRASP_CMakeLists_user CACHE)
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find_file(GRASP_CMakeLists_user "CMakeLists.user" ${PROJECT_SOURCE_DIR})
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if(NOT "${GRASP_CMakeLists_user}" STREQUAL "GRASP_CMakeLists_user-NOTFOUND")
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include(${GRASP_CMakeLists_user})
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endif()

‎README.md

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# General Relativistic Atomic Structure Package
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**GRASP2018 - an F95 development version**
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[![][manual-badge]][manual-pdf]
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The General Relativistic Atomic Structure Package (GRASP) is a set of Fortran 90
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programs for performing fully-relativistic electron structure calculations of
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atoms.
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## Installation
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> **Please note:**
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> The installation instructions here are for the _development version_ on the
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> `master` branch.
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>
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> To install the _latest published release_ (2018-12-03), go to the
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> ["Releases" page](https://github.com/compas/grasp/releases/tag/2018-12-03),
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> download the tarball from there and refer to the instructions in the README in
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> the tarball.
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To compile and install GRASP, first clone this Git repository:
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```sh
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git clone https://github.com/compas/grasp.git
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```
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There are two ways to build GRASP: either via [CMake](https://cmake.org/) or via the
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`Makefile`s in the source tree. Either works and you end up with the GRASP binaries in the
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`bin/` directory.
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CMake is the recommended way to build GRASP. The `Makefile`-based workflow is still there to
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make smoother to transition from `Makefile`s to a modern build system.
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### CMake-based build
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The first step with CMake is to create a separate out-of-source build directory. The
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`configure.sh` script can do that for you:
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```sh
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cd grasp/ && ./configure.sh
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```
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This will create a `build/` directory with the default _Release_ build
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configuration. However, `configure.sh` is just a simple wrapper around a `cmake`
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call and if you need more control over the build, you can always invoke `cmake`
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yourself (see [CMake documentation](https://cmake.org/documentation/) for more
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information).
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To then compile GRASP, you need to go into the out-of-source build directory and
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simply call `make`:
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```sh
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cd build/ && make install
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```
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Remarks:
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* Running `make install` instructs CMake to actually _install_ the resulting binaries into
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the conventional `bin/` directory at the root of the repository.
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When you run just `make`, the resulting binaries will end up under the `build/` directory
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(specifically in `build/bin/`). This is useful when developing and debugging, as it allows
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you to compile many versions of the binaries from the same source tree with different
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compilation options (e.g. build with debug symbols enabled) by using several out of source
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build directories.
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* With CMake, GRASP also supports parallel builds, which can be enabled by passing the `-j`
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option to `make` (e.g. `make -j4 install` to build with four processes).
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* The CMake-based build allows running the (non-comprehensive) test suite by calling `ctest`
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in the `build/` directory. The configuration and source files for the tests are under
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`test/`/
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### `Makefile`-based build
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The legacy `Makefile`-based build can be performed by first loading the necessary
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environment variables (which may have to be modified to suit your system). E.g.:
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```sh
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source make_environment_gfortran
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```
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To actually build the binaries, you have to call `make` on the root `Makefile` in `src/`:
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```
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cd src/ && make
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```
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**WARNING:** the `Makefile`s do not know about the dependencies between the source files, so
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parallel builds (i.e. calling `make` with the `-j` option) does not work.
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## About GRASP
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This version of GRASP is a major revision of the previous GRASP2K package by [P.
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Jonsson, G. Gaigalas, J. Bieron, C. Froese Fischer, and I.P. Grant Computer
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Physics Communication, 184, 2197 - 2203 (2013)][grasp2k-2013] written in FORTRAN

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