Merge branch 'develop' into 'main'

ACEtk v1.0.4

See merge request njoy/ACEtk!34

Author: whaeck

.cmake/shacl_FetchContent.cmake

@@ -157,19 +157,32 @@ function(shacl_FetchContent_Declare name)
     if(NOT override_pkg_index EQUAL -1)
       message(FATAL_ERROR "shacl_FetchContent - cannot use OVERRIDE_FIND_PACKAGE in conjunction with shacl_Fetchcontent.force_find_package")
     endif()
-      list(APPEND arg_subset REQUIRED)
+    list(APPEND arg_subset REQUIRED)
   endif()
+
   # If the dependency uses a relative path then it uses the same server as the host project.
   # This is useful for automated testing with gitlab CI tokens or if repos are hosted on different servers
   # e.g. if the project is hosted on github then pull all relative dependencies from github.
 
-  # Find the GIT_REPOSITORY keyword then increment index to point to associated value
+  # Find the GIT_REPOSITORY keyword then increment index to point to associated value.
   list(FIND arg_subset GIT_REPOSITORY git_repository_index)
   math(EXPR git_repository_index "${git_repository_index}+1")
   list(GET arg_subset ${git_repository_index} git_repository_url)
 
-  # Update the git URL if it was a relative URL, otherwise return it unchanged
+  # Update the git URL if it was a relative URL, otherwise return it unchanged.
   get_dependency_url(${git_repository_url} updated_url)
+
+  # If the .git directory does not exist, then cmake will fail to resolve a relative url and throw an error.
+  # In that case replace the relative URL with a value to avoid the error and force the use of find_package.
+  if( NOT IS_DIRECTORY "${PROJECT_SOURCE_DIR}/.git")
+     if( "${updated_url}" MATCHES "^\\./|^\\.\\./" )
+        message( WARNING "Could not find local .git directory to resolve a relative url, forcing the use of find_package")
+        set( shacl_FetchContent.force_find_package ON )
+        list(APPEND arg_subset REQUIRED)
+        set( updated_url "unresolved_relative_url.git" )
+     endif()
+  endif()
+
   list(REMOVE_AT arg_subset ${git_repository_index})
   list(INSERT arg_subset ${git_repository_index} ${updated_url})
 

.gitlab-ci.yml

@@ -23,9 +23,11 @@ trigger_ci_downstream:
 
   variables:
     MERGE_TYPE: $CI_PIPELINE_SOURCE
+    PARENT_MR_ID: "$CI_MERGE_REQUEST_IID"
     PROJECT_ROOT_NAME: "ACEtk"
 
 check:
   stage: check_ok
   script:
+    - printenv
     - echo "Looks good..."

CMakeLists.txt

@@ -10,7 +10,7 @@ if( DEFINED PROJECT_NAME )
 endif()
 
 project( ACEtk
-  VERSION 1.0.3
+  VERSION 1.0.4
   LANGUAGES CXX
 )
 
@@ -82,12 +82,12 @@ if (ACEtk.python AND NOT TARGET njoy::tools.python)
   set(ACEtk.python OFF)
 endif()
 
-if (ACEtk.python)
-  add_subdirectory(python)
+if ( ACEtk.python )
+  add_subdirectory( python )
 endif()
 
 if( ACEtk.tests )
-  include( cmake/unit_testing.cmake )
+  add_subdirectory( test )
 endif()
 
 #######################################################################
@@ -145,8 +145,8 @@ endif()
 ########################################################################
 
 # enable Edit and Continue in Visual Studio (for debugging)
-if(MSVC)
-  if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+if(CMAKE_BUILD_TYPE STREQUAL "Debug")
+  if(MSVC)
     target_compile_options(${PROJECT_NAME}  INTERFACE "/ZI")
     target_link_options(${PROJECT_NAME} INTERFACE "/INCREMENTAL")
   endif()

ReleaseNotes.md

@@ -8,7 +8,7 @@ include( shacl_FetchContent )
 
 shacl_FetchContent_Declare( tools
     GIT_REPOSITORY  ../../njoy/tools
-    GIT_TAG         22bae7709d012914f32c99c0fb7aab06f49c5f62  # tag: v0.4.3
+    GIT_TAG         b03f7f65070d84009c1ba5ae2e095f2e8a1a6ed4  # tag: v0.4.4
     )
 
 #######################################################################

cmake/dependencies.cmake

@@ -419,6 +419,18 @@ void wrapPhotoatomicTable( python::module& module, python::module& ) {
     &Table::photoelectricCrossSectionBlock,
     "The photolectric cross section block for eprdata (NEPR > 0)"
   )
+  .def_property_readonly(
+
+    "XPROB",
+    &Table::XPROB,
+    "The subshell transition data block for eprdata (NEPR > 0)"
+  )
+  .def_property_readonly(
+
+    "subshell_transition_data_block",
+    &Table::subshellTransitionDataBlock,
+    "The subshell transition data block for eprdata (NEPR > 0)"
+  )
   .def_property_readonly(
 
     "ESZE",

cmake/unit_testing.cmake

@@ -39,7 +39,7 @@ void wrapElectronSubshellBlock( python::module& module, python::module& ) {
   block
   .def(
 
-    python::init< std::vector< unsigned int >, std::vector< unsigned int >,
+    python::init< std::vector< unsigned int >, std::vector< double >,
                   std::vector< double >, std::vector< double >,
                   std::vector< unsigned int > >(),
     python::arg( "designators" ), python::arg( "electrons" ),

python/src/PhotoatomicTable.python.cpp

@@ -1344,6 +1344,11 @@ class PhotoatomicTable:
         The temperature of the table
         """
     @property
+    def XPROB(self) -> electron.SubshellTransitionDataBlock | None:
+        """
+        The subshell transition data block for eprdata (NEPR > 0)
+        """
+    @property
     def Z(self) -> int:
         """
         The atom number of the target
@@ -1510,6 +1515,11 @@ class PhotoatomicTable:
         The principal cross section block
         """
     @property
+    def subshell_transition_data_block(self) -> electron.SubshellTransitionDataBlock | None:
+        """
+        The subshell transition data block for eprdata (NEPR > 0)
+        """
+    @property
     def temperature(self) -> float:
         """
         The temperature of the table

python/src/electron/ElectronSubshellBlock.python.cpp

@@ -407,7 +407,7 @@ class ElectronSubshellBlock:
       - the number of possible transitions to fill a vacancy for each subshell
     The size of each (the total number of electron shells) is stored in NXS(7).
     """
-    def __init__(self, designators: list[int], electrons: list[int], energies: list[float], probabilities: list[float], transitions: list[int]) -> None:
+    def __init__(self, designators: list[int], electrons: list[float], energies: list[float], probabilities: list[float], transitions: list[int]) -> None:
         """
         Initialise the block