removed setup.py and cleaned many details

Also ensured no overlinking by explicitly setting
which wrappers are needed/created

Signed-off-by: Nick Papior <[email protected]>

.gitignore

@@ -1,4 +1,7 @@
 __pycache__
+ci
+.git
+.github
 .eggs
 .pytest_cache
 dist

CMakeLists.txt

@@ -28,26 +28,7 @@ find_package(Python COMPONENTS
 find_program(CYTHON_EXECUTABLE "cython" REQUIRED)
 
 
-message(STATUS "Python variables:")
-list(APPEND CMAKE_MESSAGE_INDENT "  ")
-
-cmake_print_variables(Python_INCLUDE_DIRS)
-cmake_print_variables(F2PY_INCLUDE_DIR)
-cmake_print_variables(F2PY_INCLUDE_DIRS)
-cmake_print_variables(Python_NumPy_INCLUDE_DIRS)
-
-list(POP_BACK CMAKE_MESSAGE_INDENT)
-
-message(STATUS "General compilation flags")
-list(APPEND CMAKE_MESSAGE_INDENT "  ")
-
-cmake_print_variables(CMAKE_C_FLAGS)
-cmake_print_variables(CMAKE_CXX_FLAGS)
-cmake_print_variables(CMAKE_Fortran_FLAGS)
-
-list(POP_BACK CMAKE_MESSAGE_INDENT)
-
-
+# Define global definitions
 # We will never use the deprecated API any-more
 add_compile_definitions(NPY_NO_DEPRECATED_API=0)
 add_compile_definitions(CYTHON_NO_PYINIT_EXPORT=1)
@@ -57,44 +38,63 @@ add_compile_definitions(CYTHON_NO_PYINIT_EXPORT=1)
 set(CMAKE_SHARED_MODULE_PREFIX "")
 
 
-# Get numpy header
-execute_process(COMMAND
-  "${PYTHON_EXECUTABLE}" -c "import numpy; print(numpy.get_include())"
-  OUTPUT_VARIABLE NUMPY_INCLUDE_DIR
-  RESULT_VARIABLE NUMPY_ERR
-  OUTPUT_STRIP_TRAILING_WHITESPACE
-  )
-if(NUMPY_ERR)
-  message(SEND_ERROR "ERROR: NumPy header not found (${NUMPY_ERR}).")
-endif()
-
+# Retrieve header information
 # Define f2py executable
 set(F2PY_EXECUTABLE "${PYTHON_EXECUTABLE}" -m numpy.f2py)
 
 # Get numpy.f2py header
-execute_process(COMMAND
-  "${PYTHON_EXECUTABLE}" -c "import numpy.f2py; print(numpy.f2py.get_include())"
-  OUTPUT_VARIABLE F2PY_INCLUDE_DIR
-  RESULT_VARIABLE F2PY_ERR
-  OUTPUT_STRIP_TRAILING_WHITESPACE)
-if(F2PY_ERR)
-  # Check whether we can locate the header anyways
-  set(F2PY_INCLUDE_DIR "${NUMPY_INCLUDE_DIR}/../../f2py/src")
-  if(NOT IS_DIRECTORY "${F2PY_INCLUDE_DIR}")
-    message(SEND_ERROR "ERROR: NumPy.F2PY header not found (${F2PY_ERR}), also looked in ${F2PY_INCLUDE_DIR}.")
+set(Python_NumPy_F2Py_INCLUDE_DIR)
+foreach(dir IN LISTS Python_NumPy_INCLUDE_DIRS)
+  if(IS_DIRECTORY "${dir}/../../f2py/src")
+    set(Python_NumPy_F2Py_INCLUDE_DIR "${dir}/../../f2py/src")
+    break()
+  endif()
+endforeach()
+
+
+if(NOT Python_NumPy_F2Py_INCLUDE_DIR)
+  message(STATUS "Could not locate f2py sources in ${NumPy_NumPy_INCLUDE_DIRS}/../../f2py/src/ trying numpy.f2py.get_include()")
+  execute_process(COMMAND
+    "${PYTHON_EXECUTABLE}" -c "import numpy.f2py; print(numpy.f2py.get_include())"
+    OUTPUT_VARIABLE Python_NumPy_F2Py_INCLUDE_DIR
+    RESULT_VARIABLE NumPy_F2Py_ERR
+    OUTPUT_STRIP_TRAILING_WHITESPACE)
+  if(NumPy_F2Py_ERR)
+    message(SEND_ERROR "ERROR: NumPy.F2PY header not found (${err}), looked in: ${NumPy_NumPy_INCLUDE_DIRS}/../../f2py/src.")
   endif()
 endif()
 
+list(POP_BACK CMAKE_MESSAGE_INDENT)
+
 
 # f2py requires a basic object
-add_library(f2py_fortranobject OBJECT "${F2PY_INCLUDE_DIR}/fortranobject.c")
+add_library(f2py_fortranobject OBJECT "${Python_NumPy_F2Py_INCLUDE_DIR}/fortranobject.c")
 target_link_libraries(f2py_fortranobject PUBLIC Python::NumPy)
-target_include_directories(f2py_fortranobject PUBLIC "${F2PY_INCLUDE_DIR}")
+target_include_directories(f2py_fortranobject PUBLIC "${Python_NumPy_F2Py_INCLUDE_DIR}")
 set_property(TARGET f2py_fortranobject PROPERTY POSITION_INDEPENDENT_CODE ON)
 set(F2PY_LIBRARIES f2py_fortranobject)
 
 
 
+message(STATUS "Python variables:")
+list(APPEND CMAKE_MESSAGE_INDENT "  ")
+
+cmake_print_variables(Python_INCLUDE_DIRS)
+cmake_print_variables(Python_NumPy_INCLUDE_DIRS)
+cmake_print_variables(Python_NumPy_F2Py_INCLUDE_DIR)
+
+list(POP_BACK CMAKE_MESSAGE_INDENT)
+
+message(STATUS "Compilation flags")
+list(APPEND CMAKE_MESSAGE_INDENT "  ")
+
+cmake_print_variables(CMAKE_C_FLAGS)
+cmake_print_variables(CMAKE_CXX_FLAGS)
+cmake_print_variables(CMAKE_Fortran_FLAGS)
+
+list(POP_BACK CMAKE_MESSAGE_INDENT)
+
+
 function(sisl_file_as_gentarget _name _output)
   if(IS_ABSOLUTE "${_name}")
     # shorten the generated target (easier on debugging)
@@ -210,7 +210,7 @@ function(add_cython_library)
   set_source_files_properties("${_c_output_full}"
     PROPERTIES
     SISL_GENERATE_TARGET "${_gen_target}"
-    INCLUDE_DIRECTORIES "${NUMPY_INCLUDE_DIR}"
+    INCLUDE_DIRECTORIES "${Python_NumPy_INCLUDE_DIRS}"
     )
 
   # now we have a source file, lets create a library if required
@@ -302,6 +302,10 @@ function(create_f2py_signature)
 endfunction(create_f2py_signature)
 
 
+# Create a library from a previously created f2py signature file.
+# If this signature file has been created from `create_f2py_signature` the command is very
+# simple as there are properties set on the signature file enabling full automatic discovery.
+#
 # Create a library from a f2py signature created file
 # Note that.
 # For fortran 77 files we have this:
@@ -322,7 +326,7 @@ endfunction(create_f2py_signature)
 # When WITHOUT_MODULES is present the f90 file will be generated
 # The code will adapt which wrappers are generated
 function(add_f2py_library)
-  set(options WITH_FUNCTIONS WITHOUT_MODULES WITH_COMMON)
+  set(options WITH_F_WRAPPER WITH_F90_WRAPPER)
   set(oneValueArgs
     SIGNATURE # in
     LIBRARY # in[opt] default to module name
@@ -382,26 +386,34 @@ function(add_f2py_library)
       list(APPEND _has_unknown ${ext})
     endif()
   endforeach()
+  if(_has_unknown)
+    message(WARNING "Unknown extensions (${_has_unknown}) found for library ${_f_LIBRARY} (module: ${_f_MODULE})")
+  endif()
+
 
   set(_wrappers)
-  if(_has_f)
-    if(_f_WITH_COMMON)
-      list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers.f")
-    endif()
+  if(_f_WITH_F_WRAPPER)
+    list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers.f")
   endif()
-  if(_has_f90)
-    if(NOT _f_WITHOUT_MODULES)
-      list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers2.f90")
-    endif()
-    if(_f_WITH_FUNCTIONS)
-      list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers.f")
-    endif()
+  if(_f_WITH_F90_WRAPPER)
+    list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers2.f90")
   endif()
-  list(REMOVE_DUPLICATES _wrappers)
 
-  if(_has_unknown)
-    message(WARNING "Unknown extensions (${_has_unknown}) found for library ${_f_LIBRARY} (module: ${_f_MODULE})")
-  endif()
+  #set(_wrappers)
+  #if(_has_f)
+  #  if(_f_WITH_COMMON)
+  #    list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers.f")
+  #  endif()
+  #endif()
+  #if(_has_f90)
+  #  if(NOT _f_WITHOUT_MODULES)
+  #    list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers2.f90")
+  #  endif()
+  #  if(_f_WITH_FUNCTIONS)
+  #    list(APPEND _wrappers "${CMAKE_CURRENT_BINARY_DIR}/${_f_MODULE}-f2pywrappers.f")
+  #  endif()
+  #endif()
+  list(REMOVE_DUPLICATES _wrappers)
 
 
   # default to a C output, I don't think f2py can do anything differently
@@ -413,7 +425,7 @@ function(add_f2py_library)
   add_custom_target(${_gen_target} DEPENDS "${_module_file}")
   add_custom_command(
     OUTPUT "${_module_file}"
-    BYPRODUCTS ${_wrappers}
+    BYPRODUCTS "${_wrappers}"
     DEPENDS ${_f_SOURCES} ${_f_DEPENDS} "${_f_SIGNATURE}" ${_gen_signature_target}
     COMMAND "${_f_F2PY_EXECUTABLE}" "${_f_F2PY_FLAGS}" "${_f_SIGNATURE}" "--lower"
     WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"

pyproject.toml

@@ -70,23 +70,6 @@ classifiers = [
 # We purposefully get the version dynamically
 dynamic = ["version"]
 
-[tool.setuptools]
-platforms = ["any"]
-zip-safe = false
-# also default to true, but..
-include-package-data = true
-
-
-[tool.setuptools.packages.find]
-# all sub-folders will be packages
-where = ["src"]
-# sisl_toolbox is a namespace package
-namespaces = true
-
-#[tool.setuptools.package-data]
-## all pxd files
-#"*" = ["*.pxd"]
-#"sisl_toolbox.siesta.minimizer" = ["*.yaml"]
 
 [tool.setuptools_scm]
 write_to = "src/sisl/_version.py"
@@ -111,7 +94,7 @@ cmake.minimum-version = "3.20"
 
 # source configuration
 sdist.reproducible = true
-sdist.include = ["src/sisl/_version.py"]
+sdist.include = ["src/sisl/_version.py", "*/CMakeLists.txt"]
 
 
 [project.scripts]

src/sisl/io/siesta/CMakeLists.txt

@@ -25,6 +25,9 @@ create_f2py_signature(
   )
 
 add_f2py_library(
+  # We have one module (io_m) and no f-files with common blocks
+  # Nor do we have any f90 files with functions that should be exposed
+  WITH_F90_WRAPPER
   SIGNATURE "${_siesta_signature}"
   )