add embd to SCC energy

.github/workflows/fortran-build.yml

@@ -73,15 +73,15 @@ jobs:
 
     steps:
     - name: Checkout code
-      uses: actions/checkout@v3
-
+      uses: actions/checkout@v4
+    
     - name: Setup Python
       uses: actions/setup-python@v4
       with:
         python-version: 3.x
 
     - name: Install CMake
-      run: pip3 install ninja cmake==3.26.4
+      run: pip3 install ninja cmake
 
     - name: Configure build
       run: cmake -B ${{ env.BUILD_DIR }} -G Ninja
@@ -157,7 +157,7 @@ jobs:
         python-version: 3.x
 
     - name: Install CMake
-      run: pip3 install ninja cmake==3.26.4
+      run: pip3 install ninja cmake
 
     - name: Configure build
       run: cmake -B ${{ env.BUILD_DIR }} -DWITH_CPCMX=false -DWITH_TBLITE=false -G Ninja

CMakeLists.txt

@@ -14,14 +14,20 @@
 # You should have received a copy of the GNU Lesser General Public License
 # along with xtb.  If not, see <https://www.gnu.org/licenses/>.
 
-cmake_minimum_required(VERSION 3.9)
+cmake_minimum_required(VERSION 3.24)
 
-# Setup the XTB Project
+# Buggy CMake versions
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27.0 AND CMAKE_VERSION VERSION_LESS 3.27.7)
+   message(WARNING "The project build could be unstable with your current version")
+endif()
+
+# Setup the xtb Project
 project(
   "xtb"
-  VERSION "6.6.1"
+  VERSION "6.6.1" 
   LANGUAGES "C" "Fortran"
 )
+
 enable_testing()
 
 # Follow GNU conventions for installing directories
@@ -30,6 +36,7 @@ include(GNUInstallDirs)
 # Include CMake specific configurations
 add_subdirectory("cmake")
 
+# Check a specific CMake targets for xtb build & execute corresponding Find scripts
 if(NOT TARGET "mctc-lib::mctc-lib")
   find_package("mctc-lib" REQUIRED)
 endif()
@@ -38,6 +45,8 @@ if(NOT TARGET "tblite::tblite" AND WITH_TBLITE)
   find_package("tblite" REQUIRED)
 endif()
 
+
+
 if(NOT TARGET "cpcmx::cpcmx" AND WITH_CPCMX)
   find_package("cpcmx" REQUIRED)
 endif()
@@ -51,6 +60,7 @@ set(prog)
 set(srcs)
 
 add_subdirectory("src")
+message(FATAL_ERROR "STOP: ${srcs}")
 add_subdirectory("symmetry")
 
 # Find dependencies
@@ -69,6 +79,7 @@ add_library(
   OBJECT
   ${srcs}
 )
+
 set_target_properties(
   "${PROJECT_NAME}-object"
   PROPERTIES

cmake/CMakeLists.txt

@@ -1,4 +1,4 @@
-# This file is part of xtb.
+# Thi file is part of xtb.
 # SPDX-Identifier: LGPL-3.0-or-later
 #
 # xtb is free software: you can redistribute it and/or modify it under
@@ -14,21 +14,11 @@
 # You should have received a copy of the Lesser GNU General Public License
 # along with xtb.  If not, see <https://www.gnu.org/licenses/>.
 
+# Some user-configurable features
 option(WITH_OpenMP "Enable support for shared memory parallelisation with OpenMP" TRUE)
 option(WITH_TBLITE "Use tblite library as backend for xTB" TRUE)
 option(WITH_CPCMX "Use CPCM-X solvation library for xTB" TRUE)
-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method")
-  set(
-    "${PROJECT_NAME}-dependency-method"
-    "subproject" "cmake" "pkgconf" "fetch"
-  )
-endif()
 
-set(
-  module-dir
-  "${PROJECT_NAME}/${CMAKE_Fortran_COMPILER_ID}-${CMAKE_Fortran_COMPILER_VERSION}"
-)
-set(module-dir "${module-dir}" PARENT_SCOPE)
 
 # Set build type as CMake does not provide defaults
 if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
@@ -43,29 +33,34 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
   )
 endif()
 
+# Add modules to the CMake build 
 list(APPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/modules")
 set(CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" PARENT_SCOPE)
+
+# specify module installation directory
 install(
   DIRECTORY
   "${CMAKE_CURRENT_SOURCE_DIR}/modules/"
   DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}"
 )
 
+# Compiler-specific configurations 
 if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU")
-  set(dialect "-fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace")
-  set(bounds "-fbounds-check")
-endif()
-if(CMAKE_Fortran_COMPILER_ID MATCHES "Intel")
-  set(dialect "-axAVX2 -r8 -traceback")
-  set(bounds "-check bounds")
-endif()
-if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI")
-  set(dialect "-Mbackslash -Mallocatable=03 -r8 -traceback")
+  set(dialects "-fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace")
+  set(bounds "-fbounds-check -ffpe-trap=invalid,zero,overflow")
+elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel")
+  set(dialects "-axAVX2 -r8 -traceback")
+  set(bounds "-check all -fpe0")
+elseif(CMAKE_Fortran_COMPILER_ID MATCHES "PGI")
+  set(dialects "-Mbackslash -Mallocatable=03 -r8 -traceback")
 endif()
+
+# Customize compiler flags
 set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} ${bounds}" PARENT_SCOPE)
-set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${dialect}" PARENT_SCOPE)
+set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${dialects}" PARENT_SCOPE)
+
 
-# Populate xtb_version.fh
+# Populate xtb_version.fh with metadata
 set(version ${PROJECT_VERSION})
 execute_process(COMMAND git rev-parse HEAD
   RESULT_VARIABLE git_return
@@ -75,7 +70,7 @@ if(git_return)
 else()
   string(REGEX REPLACE "\n$" "" commit ${commit})
 endif()
-string(TIMESTAMP date "%m/%d/%Y")
+string(TIMESTAMP date "%Y/%m/%d")
 set(author $ENV{USERNAME})
 set(origin ${CMAKE_HOST_SYSTEM_NAME})
 configure_file(

cmake/modules/Findcpcmx.cmake

@@ -70,22 +70,13 @@ set(_pkg "cpcmx")
 set(_url "https://github.com/grimme-lab/CPCM-X")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
-  if(DEFINED "${PROJECT_NAME}-dependency-method")
-    set("${_pkg}_FIND_METHOD" "${${PROJECT_NAME}-dependency-method}")
-  else()
-    set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
-  endif()
-  set("_${_pkg}_FIND_METHOD")
+   set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
 endif()
 
 include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake")
 
 xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
 
-if(DEFINED "_${_pkg}_FIND_METHOD")
-  unset("${_pkg}_FIND_METHOD")
-  unset("_${_pkg}_FIND_METHOD")
-endif()
 unset(_lib)
 unset(_pkg)
 unset(_url)

cmake/modules/Findmctc-lib.cmake

@@ -19,22 +19,13 @@ set(_pkg "MCTCLIB")
 set(_url "https://github.com/grimme-lab/mctc-lib")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
-  if(DEFINED "${PROJECT_NAME}-dependency-method")
-    set("${_pkg}_FIND_METHOD" "${${PROJECT_NAME}-dependency-method}")
-  else()
-    set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
-  endif()
-  set("_${_pkg}_FIND_METHOD")
+   set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
 endif()
 
 include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake")
 
 xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
 
-if(DEFINED "_${_pkg}_FIND_METHOD")
-  unset("${_pkg}_FIND_METHOD")
-  unset("_${_pkg}_FIND_METHOD")
-endif()
 unset(_lib)
 unset(_pkg)
 unset(_url)

cmake/modules/Findtblite.cmake

@@ -19,22 +19,14 @@ set(_pkg "TBLITE")
 set(_url "https://github.com/tblite/tblite")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
-  if(DEFINED "${PROJECT_NAME}-dependency-method")
-    set("${_pkg}_FIND_METHOD" "${${PROJECT_NAME}-dependency-method}")
-  else()
-    set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
-  endif()
-  set("_${_pkg}_FIND_METHOD")
+   set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
+   set("_${_pkg}_FIND_METHOD")
 endif()
 
 include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake")
 
 xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
 
-if(DEFINED "_${_pkg}_FIND_METHOD")
-  unset("${_pkg}_FIND_METHOD")
-  unset("_${_pkg}_FIND_METHOD")
-endif()
 unset(_lib)
 unset(_pkg)
 unset(_url)

cmake/modules/Findtest-drive.cmake

@@ -70,22 +70,14 @@ set(_pkg "TEST_DRIVE")
 set(_url "https://github.com/fortran-lang/test-drive")
 
 if(NOT DEFINED "${_pkg}_FIND_METHOD")
-  if(DEFINED "${PROJECT_NAME}-dependency-method")
-    set("${_pkg}_FIND_METHOD" "${${PROJECT_NAME}-dependency-method}")
-  else()
-    set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
-  endif()
-  set("_${_pkg}_FIND_METHOD")
+   set("${_pkg}_FIND_METHOD" "cmake" "pkgconf" "subproject" "fetch")
+   set("_${_pkg}_FIND_METHOD")
 endif()
 
 include("${CMAKE_CURRENT_LIST_DIR}/xtb-utils.cmake")
 
 xtb_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
 
-if(DEFINED "_${_pkg}_FIND_METHOD")
-  unset("${_pkg}_FIND_METHOD")
-  unset("_${_pkg}_FIND_METHOD")
-endif()
 unset(_lib)
 unset(_pkg)
 unset(_url)