Merge pull request dftbplus#1460 from aradi/arpackfinders

* Add consistent finders for arpack and parpack * Drop installation step with Intel in CI to (hopefully) prevent lockup in GitHub CI
pecchia · May 15, 2024 · 1ab3e50 · 1ab3e50
2 parents c07f9fa + 0571ac8
commit 1ab3e50
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Showing 11 changed files with 322 additions and 78 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -223,6 +223,6 @@ jobs:
         ctest -j 2 --output-on-failure
         popd
 
-    - name: Install project
-      run: |
-        cmake --install ${BUILD_DIR}
+    # - name: Install project
+    #   run: |
+    #     cmake --install ${BUILD_DIR}
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -122,7 +122,11 @@ list(APPEND PKG_CONFIG_LIBS_PRIVATE ${BLAS_LIBRARY} ${LAPACK_LIBRARY})
 
 if(WITH_ARPACK)
   find_package(CustomArpack REQUIRED)
-  list(APPEND PKG_CONFIG_LIBS_PRIVATE ${ARPACK_LIBRARY})
+  list(APPEND PKG_CONFIG_REQUIRES arpack)
+  if (WITH_MPI)
+    find_package(CustomParpack REQUIRED)
+    list(APPEND PKG_CONFIG_REQUIRES parpack)
+  endif()
 endif()
 
 if(WITH_MAGMA)

diff --git a/cmake/DftbPlusUtils.cmake b/cmake/DftbPlusUtils.cmake
@@ -199,10 +199,6 @@ function (dftbp_ensure_config_consistency)
     message(FATAL_ERROR "Building with PEXSI requires MPI-parallel build and ELSI enabled")
   endif()
 
-  if(WITH_ARPACK AND WITH_MPI)
-    message(FATAL_ERROR "Building with ARPACK requires MPI-parallel build disabled")
-  endif()
-
   if(WITH_GPU AND WITH_MPI AND NOT WITH_ELSI)
     message(FATAL_ERROR "GPU support in MPI-parallelized applications requires the ELSI library (built with GPU support)")
   endif()

diff --git a/cmake/Modules/FindCustomArpack.cmake b/cmake/Modules/FindCustomArpack.cmake
@@ -1,6 +1,6 @@
 # Distributed under the OSI-approved BSD 3-Clause License.
 #
-# Copyright (C) 2023  DFTB+ developers group
+# Copyright (C) 2024  DFTB+ developers group
 #
 
 #[=======================================================================[.rst:
@@ -15,14 +15,17 @@ Imported Targets
 
 This module provides the following imported target, if found:
 
-``Arpack::Arpack``
+``ARPACK::ARPACK``
   The ARPACK library
 
 
 Result Variables
 ^^^^^^^^^^^^^^^^
 
-This module will define the following variable:
+This module will define the following variables:
+
+``CustomArpack_FOUND``
+  True, if ARPACK had been found.
 
 ``ARPACK_FOUND``
   True if the system has the ARPACK library
@@ -33,67 +36,129 @@ Cache variables
 
 The following cache variables may be set to influence the library detection:
 
-``ARPACK_DETECTION``
-  Whether ARPACK libraries should be detected (default: True). If set to False,
-  the settings in ``ARPACK_LIBRARY`` will be used without any further checks.
-
 ``ARPACK_LIBRARY``
-
   Customized ARPACK library/libraries to use (instead of autodetected one). If
-  not set or empty, the default library (arpack) will be tried. The listed
-  libraries will be checked for existence (unless disabled in
-  ``ARPACK_DETECTION``) and the variable is overwritten to contain the libraries
-  with their with full path.
+  not set or empty, the default library (arpack) will be tried.
 
-``ARPACK_LIBRARY_DIR``
-  Directories which should be looked up in order to find the customized libraries.
+``ARPACK_INCLUDE_DIRECTORY``
+  Customized ARPACK include library to check for include files.
 
 #]=======================================================================]
 
-include(FindPackageHandleStandardArgs)
-include(CustomLibraryFinder)
-
-if(TARGET Arpack::Arpack)
-
-  set(CUSTOMARPACK_FOUND True)
-  set(CustomArpack_FOUND True)
-  set(ARPACK_FOUND True)
-  set(Arpack_FOUND True)
-
-else()
-
-  option(ARPACK_DETECTION "Whether ARPACK library should be detected" TRUE)
-
-  if(ARPACK_DETECTION)
-
-    if("${ARPACK_LIBRARY}" STREQUAL "")
-      # Very simple ARPACK auto-detection
-      find_library(ARPACK_LIBRARY arpack HINTS ${ARPACK_LIBRARY_DIR})
+set(_arpack_found_method)
+set(_arpack_found_msg)
+
+if (TARGET ARPACK::ARPACK)
+
+  set(ARPACK_FOUND TRUE)
+  set(_arpack_found_method "target")
+  set(_arpack_found_msg "target ARPACK::ARPACK already defined")
+
+elseif ("${CustomArpack_FOUND}" STREQUAL "")
+
+  set(_quiet)
+  if (CustomArpack_FIND_QUIETLY)
+    set(_quiet QUIET)
+  endif ()
+
+  set(_required)
+  if (CustomArpack_FIND_REQUIRED)
+    set(_required REQUIRED)
+  endif ()
+
+  # Use user specified value, if present
+  if (ARPACK_LIBRARY)
+    add_library(ARPACK::ARPACK UNKNOWN IMPORTED)
+    set_target_properties(
+      ARPACK::ARPACK PROPERTIES
+      IMPORTED_LOCATION ${ARPACK_LIBRARY}
+    )
+    set(_arpack_found_msg "as user defined library ${ARPACK_LIBRARY}")
+    set(_arpack_found_method "user")
+    if (ARPACK_INCLUDE_DIRECTORY)
+      set_target_properties(
+        ARPACK::ARPACK PROPERTIES
+        INCLUDE_DIRECTORIES ${ARPACK_INCLUDE_DIRECTORY}
+      )
+      set(_arpack_found_msg "${_arpack_found_msg} with user defined include dir ${ARPACK_INCLUDE_DIRECTORY}")
+    endif ()
+  endif ()
+
+  # NOTE: Disabled as many ARPACK-NG installations contain broken CMake export files.
+  # # Try to find it via CMake export file if had not been tried yet
+  # if (NOT (arpackng_FOUND OR arpack-ng_FOUND))
+  #   foreach (_package_name IN ITEMS arpackng arpack-ng)
+  #     if (NOT TARGET ARPACK::ARPACK)
+  #       find_package(${_package_name} QUIET)
+  #       if (TARGET ARPACK::ARPACK)
+  #         set(_arpack_found_method "cmake")
+  #         set(_arpack_found_msg "as CMake package ${_package_name}")
+  #       endif ()
+  #     endif ()
+  #     unset(_package_name)
+  #   endforeach ()
+  # endif ()
+
+  # Try to find it via PkgConfig
+  find_package(PkgConfig QUIET)
+  if (PkgConfig_FOUND)
+    if (NOT TARGET ARPACK::ARPACK)
+      pkg_check_modules(arpack IMPORTED_TARGET arpack ${_quiet})
+      if (TARGET PkgConfig::arpack)
+        add_library(ARPACK::ARPACK INTERFACE IMPORTED)
+        target_link_libraries(ARPACK::ARPACK INTERFACE PkgConfig::arpack)
+        if (TARGET ARPACK::ARPACK)
+          set(_arpack_found_method "pkgconfig")
+          set(_arpack_found_msg "via package-config")
+        endif ()
+      endif ()
+    endif ()
+  endif ()
+
+  # Try to find it by name
+  if (NOT TARGET ARPACK::ARPACK)
+    find_library(ARPACK_LIBRARIES arpack ${_quiet})
+    find_path(ARPACK_INCLUDE_DIRECTORIES arpack.h HINTS ARPACK_INCLUDE_DIRECTORY ${_quiet})
+    if (ARPACK_LIBRARIES)
+      add_library(ARPACK::ARPACK INTERFACE IMPORTED)
+      target_link_libraries(ARPACK::ARPACK INTERFACE ${ARPACK_LIBRARIES})
+      set(_arpack_found_method "library")
+      set(_arpack_found_msg "as library ${ARPACK_LIBRARIES}")
+      if (ARPACK_INCLUDE_DIRECTORIES)
+        set_target_properties(
+          ARPACK::ARPACK PROPERTIES
+          INCLUDE_DIRECTORIES ${ARPACK_INCLUDE_DIRECTORIES}
+        )
+        set(
+          _arpack_found_msg
+          "${_arpack_found_msg} with include directory ${ARPACK_INCLUDE_DIRECTORIES}"
+        )
+      endif ()
+    endif ()
+  endif ()
+
+  if (TARGET ARPACK::ARPACK)
+    set(ARPACK_FOUND TRUE)
+
+    # Find and link dependency if not found via CMake export file
+    if (NOT _arpack_found_method STREQUAL "cmake")
+      if (NOT TARGET BLAS::BLAS)
+        find_package(BLAS REQUIRED ${_quiet})
+      endif ()
+      if (NOT TARGET LAPACK::LAPACK)
+        find_package(LAPACK REQUIRED ${_quiet})
+      endif ()
+      target_link_libraries(ARPACK::ARPACK INTERFACE LAPACK::LAPACK BLAS::BLAS)
+    endif ()
+  endif ()
+
+  unset(_quiet)
+  unset(_required)
+
+endif ()
 
-    else()
-
-      # Library explicitely set by the user, search for those libraries
-      find_custom_libraries("${ARPACK_LIBRARY}" "${ARPACK_LIBRARY_DIR}"
-        "${CustomArpack_FIND_QUIETLY}" _libs)
-      set(ARPACK_LIBRARY "${_libs}" CACHE STRING "List of ARPACK libraries to link" FORCE)
-      unset(_libs)
-
-    endif()
-
-    set(ARPACK_DETECTION False CACHE BOOL "Whether ARPACK libraries should be detected" FORCE)
-
-  endif()
-
-  find_package_handle_standard_args(CustomArpack REQUIRED_VARS ARPACK_LIBRARY)
-
-  set(ARPACK_FOUND ${CUSTOMARPACK_FOUND})
-  set(Arpack_FOUND ${CUSTOMARPACK_FOUND})
-
-  if(ARPACK_FOUND AND NOT TARGET Arpack::Arpack)
-    add_library(Arpack::Arpack INTERFACE IMPORTED)
-    target_link_libraries(Arpack::Arpack INTERFACE "${ARPACK_LIBRARY}")
-  endif()
-
-  mark_as_advanced(ARPACK_DETECTION ARPACK_LIBRARY ARPACK_LIBRARY_DIR)
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(CustomArpack DEFAULT_MSG _arpack_found_msg)
 
-endif()
+unset(_arpack_found_method)
+unset(_arpack_found_msg)