Merge branch 'main' into main2

.github/workflows/fortran-build.yml

@@ -23,10 +23,10 @@ jobs:
 
     steps:
     - name: Checkout code
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
 
     - name: Setup Python
-      uses: actions/setup-python@v1
+      uses: actions/setup-python@v4
       with:
         python-version: 3.x
 
@@ -109,10 +109,10 @@ jobs:
 
     steps:
     - name: Checkout code
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
 
     - name: Setup Python
-      uses: actions/setup-python@v1
+      uses: actions/setup-python@v4
       with:
         python-version: 3.x
 
@@ -149,7 +149,7 @@ jobs:
 
     steps:
     - name: Checkout code
-      uses: actions/checkout@v3
+      uses: actions/checkout@v4
 
     - name: Setup Python
       uses: actions/setup-python@v4
@@ -232,10 +232,10 @@ jobs:
       FC: ${{ matrix.fc }}
       CC: ${{ matrix.cc }}
       APT_PACKAGES: >-
-        intel-oneapi-compiler-fortran
-        intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic
-        intel-oneapi-mkl
-        intel-oneapi-mkl-devel
+        intel-oneapi-compiler-fortran-2022.1.0
+        intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2022.1.0
+        intel-oneapi-mkl-2022.1.0
+        intel-oneapi-mkl-devel-2022.1.0
         asciidoctor
 
     steps:
@@ -263,7 +263,6 @@ jobs:
       run: |
         sudo apt-get install ${APT_PACKAGES}
         source /opt/intel/oneapi/setvars.sh
-        source /opt/intel/oneapi/compiler/2024.0/env/vars.sh
         printenv >> $GITHUB_ENV
 
     - name: Configure meson build

CMakeLists.txt

@@ -19,7 +19,7 @@ option(WITH_OBJECT "To build using object library" TRUE)
 option(INSTALL_MODULES "Install Fortran module files to include directory." FALSE)
 
 # Buggy CMake versions
-if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27.0)
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.27.0 AND CMAKE_VERSION VERSION_LESS 3.28.0)
    set(WITH_OBJECT FALSE)
 endif()
 
@@ -45,11 +45,13 @@ if(NOT TARGET "mctc-lib::mctc-lib")
 endif()
 
 if(NOT TARGET "tblite::tblite" AND WITH_TBLITE)
-  find_package("tblite" REQUIRED)
+   find_package("tblite" REQUIRED)
+   add_compile_definitions(-DWITH_TBLITE)
 endif()
 
 if(NOT TARGET "cpcmx::cpcmx" AND WITH_CPCMX)
-  find_package("cpcmx" REQUIRED)
+   find_package("cpcmx" REQUIRED)
+   add_compile_definitions(-DWITH_CPCMX)
 endif()
 
 if(NOT TARGET "test-drive::test-drive")
@@ -147,11 +149,10 @@ target_link_libraries(
    "$<$<BOOL:${WITH_OpenMP}>:OpenMP::OpenMP_Fortran>"
    "mctc-lib::mctc-lib"
    "$<$<BOOL:${WITH_CPCMX}>:cpcmx::cpcmx>"
-   "$<$<BOOL:${WITH_TBLITE}>:tblite::tblite>"
+   $<$<BOOL:${WITH_TBLITE}>:tblite::tblite>
 )
 
-
- set_target_properties(
+set_target_properties(
    "lib-${PROJECT_NAME}-static"
    PROPERTIES
    Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/include"
@@ -224,6 +225,7 @@ target_link_libraries(
    PRIVATE
    "lib-${PROJECT_NAME}-static"
 )
+
 set_target_properties(
   ${PROJECT_NAME}-exe
   PROPERTIES

README.md

@@ -25,6 +25,10 @@ Bleeding edge releases (Linux only) of the latest source from this repository ar
 This projects supports two build systems, meson and CMake.
 A short guide on the usage of each is given here, follow the linked instructions for a more detailed information ([meson guide](./meson/README.adoc), [CMake guide](./cmake/README.adoc)).
 
+**Compilers**: 
+  1. ifort(<=2021.10.0), icc(<=2021.10.0)
+  2. gfortran(<=13.2.0), gcc(<=13.2.0) 
+
 
 ### Meson
 

man/xtb.1.adoc

@@ -268,7 +268,7 @@ GENERAL
      clutter the screen less (not supported in every unit)
 
 *--ceasefiles*::
-     reduce the amount of output and files written
+     reduce the amount of output and files written (e.g. xtbtopo.mol)
 
 *--strict*::
      turns all warnings into hard errors
@@ -345,6 +345,9 @@ OUTPUT
 *hessian*::
    contains the (not mass weighted) cartesian Hessian, *--namespace* compatible.
 
+*xtbtopo.mol*::
+   topology information written in molfile format.
+
 *xtbopt.xyz*, *xtbopt.coord*::
    optimized geometry in the same format as the input geometry.
 

meson.build

@@ -137,6 +137,10 @@ xtb_exe = executable(
   dependencies: xtb_dep_static,
   link_language: 'fortran',
   install: install,
+  fortran_args: [
+    '-DWITH_TBLITE=@0@'.format(tblite_dep.found() ? 1 : 0),
+    '-DWITH_CPCMX=@0@'.format(cpx_dep.found() ? 1 : 0),
+  ],
 )
 
 xtb_header = files('include/xtb.h')

src/CMakeLists.txt

@@ -33,6 +33,7 @@ add_subdirectory("solv")
 add_subdirectory("tblite")
 add_subdirectory("type")
 add_subdirectory("xtb")
+add_subdirectory("lbfgs_anc")
 
 set(dir "${CMAKE_CURRENT_SOURCE_DIR}")