Improve Python Package Installation (#174)

Improve Python package installation
MolSSI-MDI · Jan 23, 2025 · 26a8626 · 26a8626
1 parent f758354
commit 26a8626
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Showing 5 changed files with 59 additions and 38 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -195,6 +195,7 @@ jobs:
           make VERBOSE=1
           sudo make install
           cd ..
+          python -c "import mdi; print(\"PATCH VERSION: \", mdi.MDI_PATCH_VERSION)"
 
       - name: Install local build
         run: |
@@ -319,6 +320,7 @@ jobs:
           mingw32-make VERBOSE=1
           mingw32-make install
           cd ..
+          python -c "import mdi; print(mdi.MDI_PATCH_VERSION)"
 
       - name: Install local build
         run: |

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -73,7 +73,7 @@ else()
 endif()
 
 project(mdi
-        VERSION 1.4.34
+        VERSION 1.4.35
         LANGUAGES ${use_C} ${use_CXX} ${use_Fortran})
 
 # Check for MPI

diff --git a/MDI_Library/CMakeLists.txt b/MDI_Library/CMakeLists.txt
@@ -52,7 +52,7 @@ if( mpi STREQUAL "OFF" )
 endif()
 
 # Add Fortran support, if requested
-if( (NOT language) OR (language STREQUAL "Fortran") )
+if( use_Fortran )
    list(APPEND sources "mdi_f90.F90")
 endif()
 
@@ -136,8 +136,12 @@ else()
 
 endif()
 
+set(MDI_INSTALL_INCLUDEDIR ${CMAKE_INSTALL_INCLUDEDIR})
+set(MDI_INSTALL_LIBDIR     ${CMAKE_INSTALL_LIBDIR})
+set(MDI_INSTALL_BINDIR     ${CMAKE_INSTALL_BINDIR})
+
 # Do any Python-specific work
-if( (NOT language) OR (language STREQUAL "Python") )
+if( use_Python )
 
    if( libtype STREQUAL "STATIC" )
       if( NOT language )
@@ -151,10 +155,24 @@ if( (NOT language) OR (language STREQUAL "Python") )
    configure_file(${CMAKE_CURRENT_SOURCE_DIR}/__init__.py ${CMAKE_CURRENT_BINARY_DIR}/__init__.py COPYONLY)
 
    # Write the name of the mdi library, for use by mdi.py
-   file(GENERATE
-      OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
-      CONTENT $<TARGET_FILE_NAME:mdi>
-   )
+   if( python_package )
+      if( WIN32 )
+         file(GENERATE
+            OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
+	    CONTENT "${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_BINDIR}/$<TARGET_FILE_NAME:mdi>"
+         )
+      else()
+         file(GENERATE
+            OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
+            CONTENT "${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}/$<TARGET_FILE_NAME:mdi>"
+         )
+      endif()
+   else()
+      file(GENERATE
+         OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
+         CONTENT $<TARGET_FILE_NAME:mdi>
+      )
+   endif()
 
 endif()
 
@@ -180,48 +198,43 @@ if( python_package STREQUAL "ON" )
     set(PYTHON_SITE_PACKAGES "${_site_packages}" CACHE PATH INTERNAL)
     unset(_site_packages)
 
-    set(MDI_INSTALL_INCLUDEDIR ${PYTHON_SITE_PACKAGES}/mdi)
-    set(MDI_INSTALL_LIBDIR     ${PYTHON_SITE_PACKAGES}/mdi)
-    set(MDI_INSTALL_BINDIR     ${PYTHON_SITE_PACKAGES}/mdi)
-
-else()
-
-    set(MDI_INSTALL_INCLUDEDIR ${CMAKE_INSTALL_INCLUDEDIR})
-    set(MDI_INSTALL_LIBDIR     ${CMAKE_INSTALL_LIBDIR})
-    set(MDI_INSTALL_BINDIR     ${CMAKE_INSTALL_BINDIR})
-
 endif()
 
 # Set the RPATH
 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
 if(APPLE)
-    set(CMAKE_INSTALL_RPATH "\@loader_path/../lib")
+  set(CMAKE_INSTALL_RPATH "\@loader_path/../lib")
 elseif(UNIX)
-    set(CMAKE_INSTALL_RPATH "\$ORIGIN/../lib")
+  set(CMAKE_INSTALL_RPATH "\$ORIGIN/../lib")
 endif()
 
 # Perform the installation
 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/mdi.h
         DESTINATION ${MDI_INSTALL_INCLUDEDIR})
-if( (NOT language) OR (language STREQUAL "Fortran") )
-  if( python_package STREQUAL "OFF" )
+if( use_Fortran )
 install(CODE "
-    # Check for both lowercase and uppercase versions of the file
-    if(EXISTS \"${CMAKE_CURRENT_BINARY_DIR}/mdi.mod\")
-        file(INSTALL \"${CMAKE_CURRENT_BINARY_DIR}/mdi.mod\" DESTINATION \"${CMAKE_INSTALL_PREFIX}/${MDI_INSTALL_INCLUDEDIR}\")
-    elseif(EXISTS \"${CMAKE_CURRENT_BINARY_DIR}/MDI.mod\")
-        file(INSTALL \"${CMAKE_CURRENT_BINARY_DIR}/MDI.mod\" DESTINATION \"${CMAKE_INSTALL_PREFIX}/${MDI_INSTALL_INCLUDEDIR}\")
-    else()
-        message(FATAL_ERROR \"Fortran module file not found\")
-    endif()
-")
+  # Check for both lowercase and uppercase versions of the file
+  if(EXISTS \"${CMAKE_CURRENT_BINARY_DIR}/mdi.mod\")
+    file(INSTALL \"${CMAKE_CURRENT_BINARY_DIR}/mdi.mod\" DESTINATION \"${CMAKE_INSTALL_PREFIX}/${MDI_INSTALL_INCLUDEDIR}\")
+  elseif(EXISTS \"${CMAKE_CURRENT_BINARY_DIR}/MDI.mod\")
+    file(INSTALL \"${CMAKE_CURRENT_BINARY_DIR}/MDI.mod\" DESTINATION \"${CMAKE_INSTALL_PREFIX}/${MDI_INSTALL_INCLUDEDIR}\")
+  else()
+    message(FATAL_ERROR \"Fortran module file not found\")
   endif()
+")
 endif()
-if( (NOT language) OR (language STREQUAL "Python") )
-  install(FILES ${CMAKE_CURRENT_BINARY_DIR}/mdi.py
-                ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
-                ${CMAKE_CURRENT_BINARY_DIR}/__init__.py
-          DESTINATION ${MDI_INSTALL_LIBDIR})
+if( use_Python )
+  if( python_package STREQUAL "ON" )
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/mdi.py
+                  ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
+                  ${CMAKE_CURRENT_BINARY_DIR}/__init__.py
+            DESTINATION ${PYTHON_SITE_PACKAGES}/mdi)
+  else()
+    install(FILES ${CMAKE_CURRENT_BINARY_DIR}/mdi.py
+                  ${CMAKE_CURRENT_BINARY_DIR}/mdi_name
+                  ${CMAKE_CURRENT_BINARY_DIR}/__init__.py
+            DESTINATION ${MDI_INSTALL_LIBDIR})
+  endif()
 endif()
 
 install(TARGETS mdi

diff --git a/MDI_Library/mdi.py b/MDI_Library/mdi.py
@@ -17,13 +17,19 @@
 use_mpi4py = False
 MPI = None
 
-# get the path to the MDI Library
+# get the name of the MDI Library
 mdi_name_path = os.path.join( dir_path, "mdi_name" )
 mdi_name_file = open( mdi_name_path, "r" )
 mdi_name = mdi_name_file.read()
-mdi_path = os.path.join( dir_path, mdi_name )
 mdi_name_file.close()
 
+# check if mdi_name is a full path to the MDI Library
+if os.path.exists(mdi_name):
+    mdi_path = mdi_name
+else:
+    # the mdi_name file includes only the name of the library
+    mdi_path = os.path.join( dir_path, mdi_name )
+
 # load the MDI Library
 try:
     mdi = ctypes.CDLL(mdi_path, ctypes.RTLD_GLOBAL)

diff --git a/MDI_Library/mdi_global.h b/MDI_Library/mdi_global.h
@@ -32,7 +32,7 @@
 // MDI version numbers
 #define MDI_MAJOR_VERSION_ 1
 #define MDI_MINOR_VERSION_ 4
-#define MDI_PATCH_VERSION_ 34
+#define MDI_PATCH_VERSION_ 35
 
 // length of an MDI command in characters
 #define MDI_COMMAND_LENGTH_ 256