External project: add yaehmop

CMakeLists.txt

@@ -68,21 +68,10 @@ endmacro()
 find_package(Qt5 COMPONENTS Widgets REQUIRED)
 list(APPEND OpenChemistry_DEFAULT_ARGS "-DQt5_DIR:PATH=${Qt5_DIR}")
 
-option(BUILD_MOLEQUEUE "Build the MoleQueue application" ON)
-option(BUILD_MOLEQUEUE_UIT "Built the UIT/ezHPC integration for MoleQueue" OFF)
-option(BUILD_AVOGADRO "Build the Avogadro 2 application" ON)
-option(BUILD_AVOGADRO_CLIENT_SERVER
-  "Build the client-server components for Avogadro" OFF)
-
-# The GPL plugins just means the qtaim plugin right now, we should remove the
-# GPL code, but until that happens pass down the option.
-option(BUILD_GPL_PLUGINS "Build GPL plugins, i.e. QTAIM in Avogadro" OFF)
-
 # Add the third party dependencies first
 option(USE_VTK "Enable libraries that use VTK in Avogadro" OFF)
 option(USE_HDF5 "Enable functionality that requires HDF5" OFF)
 option(USE_PYTHON "Enable functionality that requires Python" OFF)
-option(USE_YAEHMOP "Enable functionality that requires Yaehmop" OFF)
 
 if(USE_PYTHON)
   find_package(PythonInterp 3 REQUIRED)
@@ -93,13 +82,30 @@ if(USE_PYTHON)
     "-DPYTHON_LIBRARY:FILEPATH=${PYTHON_LIBRARY}")
 endif()
 
+option(BUILD_MOLEQUEUE "Build the MoleQueue application" ON)
+option(BUILD_MOLEQUEUE_UIT "Built the UIT/ezHPC integration for MoleQueue" OFF)
+option(BUILD_AVOGADRO "Build the Avogadro 2 application" ON)
+option(BUILD_AVOGADRO_CLIENT_SERVER
+  "Build the client-server components for Avogadro" OFF)
+
+# The GPL plugins just means the qtaim plugin right now, we should remove the
+# GPL code, but until that happens pass down the option.
+option(BUILD_GPL_PLUGINS "Build GPL plugins, i.e. QTAIM in Avogadro" OFF)
+
+option(BUILD_YAEHMOP_PLUGIN "Enable the yaehmop plugin in Avogadro. Requires VTK." OFF)
+
+if(BUILD_YAEHMOP_PLUGIN)
+  set(USE_VTK ON)
+endif()
+
 add_subdirectory(thirdparty)
 
 option(BUILD_DOCUMENTATION "Build documentation (Doxygen)" OFF)
 option(ENABLE_TESTING "Enable testing for Open Chemistry projects" OFF)
 list(APPEND OpenChemistry_DEFAULT_ARGS
   "-DBUILD_DOCUMENTATION:BOOL=${BUILD_DOCUMENTATION}"
   "-DENABLE_TESTING:BOOL=${ENABLE_TESTING}"
+  "-DBUILD_YAEHMOP_PLUGIN:BOOL=${BUILD_YAEHMOP_PLUGIN}"
   "-DUSE_PYTHON:BOOL=${USE_PYTHON}"
   "-DUSE_VTK:BOOL=${USE_VTK}")
 

cmake/External_avogadrolibs.cmake

@@ -27,6 +27,10 @@ if(USE_HDF5)
   add_optional_deps(_deps "hdf5")
 endif()
 
+if(BUILD_YAEHMOP_PLUGIN)
+  add_optional_deps(_deps "yaehmop")
+endif()
+
 if(ENABLE_TESTING)
   add_optional_deps(_deps "gtest")
 endif()

cmake/External_yaehmop.cmake

@@ -1,15 +1,40 @@
-set(_source "${CMAKE_CURRENT_SOURCE_DIR}/yaehmop/tightbind")
-set(_build "${CMAKE_CURRENT_BINARY_DIR}/yaehmop")
-set(_install "${OpenChemistry_INSTALL_PREFIX}")
+# An external project for yaehmop
 
 unset(_deps)
+add_optional_deps(_deps "vtk")
 
-ExternalProject_Add(yaehmop
-  SOURCE_DIR ${_source}
-  BINARY_DIR ${_build}
-  INSTALL_DIR ${_install}
-  CMAKE_CACHE_ARGS
-    ${OpenChemistry_DEFAULT_ARGS}
-  DEPENDS
-    ${_deps}
-  )
+if(NOT USE_SYSTEM_YAEHMOP)
+  if(BUILD_YAEHMOP)
+    # Yaehmop depends on f2c or gfortran, with an optional dependency on
+    # blas and lapack. This may be hard to do on windows.
+    set(_source "${CMAKE_CURRENT_SOURCE_DIR}/yaehmop/tightbind")
+    set(_build "${CMAKE_CURRENT_BINARY_DIR}/yaehmop")
+    set(_install "${OpenChemistry_INSTALL_PREFIX}")
+
+    ExternalProject_Add(yaehmop
+      SOURCE_DIR ${_source}
+      BINARY_DIR ${_build}
+      INSTALL_DIR ${_install}
+      CMAKE_CACHE_ARGS
+        ${OpenChemistry_DEFAULT_ARGS}
+    DEPENDS
+      ${_deps}
+  )  else()
+    # Need to use ExternalProject_Add
+    set(YAEHMOP_NAME "yaehmop")
+    if(WIN32)
+      string(APPEND YAEHMOP_NAME ".exe")
+    endif(WIN32)
+
+    ExternalProject_Add(yaehmop
+      DOWNLOAD_DIR "${download_dir}"
+      DOWNLOAD_NAME "${YAEHMOP_NAME}.tgz"
+      URL ${yaehmop_binary_url}
+      URL_MD5 ${yaehmop_binary_md5}
+      CONFIGURE_COMMAND "" # Do not configure
+      BUILD_COMMAND "" # Do not build
+      INSTALL_COMMAND "${CMAKE_COMMAND}" "-E" "copy"
+        "<SOURCE_DIR>/${YAEHMOP_NAME}" "${OpenChemistry_INSTALL_PREFIX}/bin"
+    )
+  endif()
+endif()

cmake/projects.cmake

@@ -84,3 +84,23 @@ list(APPEND projects mmtf-cpp)
 set(mmtfcpp_version "1.0.0")
 set(mmtfcpp_url "https://github.com/rcsb/mmtf-cpp/archive/v${mmtfcpp_version}.tar.gz")
 set(mmtfcpp_md5 "553f028a771b9d9f824903a2bf34be51")
+
+# yaehmop binary
+set(YAEHMOP_V "3.0.3")
+# Linux
+list(APPEND projects yaehmop)
+if(UNIX AND NOT APPLE)
+  set(yaehmop_binary_url "https://github.com/psavery/yaehmop/releases/download/${YAEHMOP_V}/linux64-yaehmop.tgz")
+  set(yaehmop_binary_md5 "7f3f71c076d8604b98a7e60c351febf2")
+# Apple
+elseif(APPLE)
+  set(yaehmop_binary_url "https://github.com/psavery/yaehmop/releases/download/${YAEHMOP_V}/mac64-yaehmop.tgz")
+  set(yaehmop_binary_md5 "465b8217f5aed9244513dbc00f083133")
+# Windows
+elseif(WIN32)
+  set(yaehmop_binary_url "https://github.com/psavery/yaehmop/releases/download/${YAEHMOP_V}/win32-yaehmop.exe.tgz")
+  set(yaehmop_binary_md5 "89be7c295200f39f5c3b2c99d14ecb1e")
+else()
+  message(FATAL_ERROR
+          "Yaehmop is not supported with the current OS type!")
+endif()

thirdparty/CMakeLists.txt

@@ -14,6 +14,10 @@ option(USE_SYSTEM_HDF5 "Should we use the system HDF5?" OFF)
 option(USE_SYSTEM_OPENBABEL "Should we use the system Open Babel?" OFF)
 option(USE_SYSTEM_LIBARCHIVE "Should we use the system Libarchive?" OFF)
 
+include(CMakeDependentOption)
+cmake_dependent_option(USE_SYSTEM_YAEHMOP "Should we use the system yaehmop?"
+                       OFF "BUILD_YAEHMOP_PLUGIN" OFF)
+
 if(USE_SYSTEM_LIBARCHIVE)
   find_package(LIBARCHIVE REQUIRED)
   list(APPEND OpenChemistry_THIRDPARTYLIBS_ARGS
@@ -70,6 +74,9 @@ if(BUILD_AVOGADRO)
   include(External_libmsym)
   include(External_msgpackc)
   include(External_mmtfcpp)
+  if(BUILD_YAEHMOP_PLUGIN)
+    include(External_yaehmop)
+  endif()
 endif()
 
 if(ENABLE_TESTING)