From 2e6be7afd1de8e2b3a7bf237b2a4ee16dc71b75f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= <ole.schuett@cp2k.org>
Date: Mon, 13 Feb 2023 23:05:58 +0100
Subject: [PATCH] CMake: Add generate_cmakelists.py

---
 cmake/cp2k_main_targets.cmake        |  318 ++++++
 cmake/generate_cmakelists.py         |   77 ++
 src/CMakeLists.txt                   | 1366 +++++++++-----------------
 tools/docker/Dockerfile.test_doxygen |    1 +
 tools/docker/Dockerfile.test_python  |    1 +
 tools/docker/generate_dockerfiles.py |    1 +
 tools/docker/scripts/test_python.sh  |    2 +
 7 files changed, 880 insertions(+), 886 deletions(-)
 create mode 100644 cmake/cp2k_main_targets.cmake
 create mode 100755 cmake/generate_cmakelists.py

diff --git a/cmake/cp2k_main_targets.cmake b/cmake/cp2k_main_targets.cmake
new file mode 100644
index 0000000000..d9f4ccea06
--- /dev/null
+++ b/cmake/cp2k_main_targets.cmake
@@ -0,0 +1,318 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2023 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+include(fypp-sources)
+include(GNUInstallDirs) # required to get a proper LIBDIR variable
+include(CMakePackageConfigHelpers)
+
+add_fypp_sources(CP2K_SRCS ${CP2K_SRCS_F})
+
+# set the __SHORT_FILE__ per file for CP2K sources
+foreach(cp2k_src ${CP2K_SRCS})
+  # add_fypp_sources returns a path in the current binary dir
+  get_filename_component(short_file "${cp2k_src}" NAME)
+  set_source_files_properties(
+    ${cp2k_src} PROPERTIES COMPILE_DEFINITIONS __SHORT_FILE__="${short_file}")
+endforeach()
+
+add_library(cp2k "${CP2K_SRCS};${CP2K_SRCS_C};${CP2K_SRCS_GPU}")
+
+target_compile_features(cp2k PUBLIC cxx_std_14)
+target_compile_features(cp2k PUBLIC c_std_99)
+target_compile_features(cp2k PUBLIC cuda_std_11)
+
+set_target_properties(cp2k PROPERTIES CXX_STANDARD 14)
+set_target_properties(cp2k PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX")
+
+# =================================================================================================
+# main CP2K OBJECT LIBRARY
+if(CP2K_USE_ACCEL MATCHES "CUDA")
+  set_property(TARGET cp2k PROPERTY CUDA_ARCHITECTURES ${CP2K_ACC_ARCH_NUMBER})
+  target_compile_definitions(
+    cp2k PUBLIC __OFFLOAD_CUDA $<$<COMPILE_LANGUAGE:CUDA>:__OFFLOAD_CUDA>)
+  include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
+elseif(CP2K_USE_ACCEL MATCHES "HIP")
+  set_property(TARGET cp2k PROPERTY HIP_ARCHITECTURES ${CP2K_ACC_ARCH_NUMBER})
+endif()
+
+add_library(cp2k_link_libs INTERFACE)
+target_link_libraries(
+  cp2k_link_libs
+  INTERFACE
+    $<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
+    $<$<BOOL:${CP2K_USE_VORI}>:CP2K::VORI::vori>
+    $<$<BOOL:${CP2K_USE_PEXSI}>:CP2K::PEXSI::pexsi>
+    $<$<BOOL:${CP2K_USE_PEXSI}>:CP2K::ptscotch::ptscotch>
+    $<$<BOOL:${CP2K_USE_SPGLIB}>:CP2K::LIBSPG::libspg>
+    $<$<BOOL:${CP2K_USE_LIBXC}>:CP2K::Libxc::xc>
+    $<$<BOOL:${CP2K_USE_ELPA}>:CP2K::ELPA::elpa>
+    $<$<BOOL:${CP2K_USE_FFTW3}>:CP2K::FFTW3::fftw3>
+    $<$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>:CP2K::FFTW3::fftw3_threads>
+    $<$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>:CP2K::FFTW3::fftw3_omp>
+    $<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
+    $<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K::Libint2::int2>
+    $<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma_prefixed_pxgemm>
+    $<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma>
+    $<$<BOOL:${CP2K_USE_COSMA}>:costa::costa>
+    DBCSR::dbcsr
+    $<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}>
+    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufft>
+    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufftw>
+    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cublas>
+    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
+    $<$<BOOL:${CP2K_USE_HIP}>:hip::hipfft>
+    $<$<BOOL:${CP2K_USE_HIP}>:roc::hipblas>
+    $<$<BOOL:${CP2K_USE_HIP}>:hip::device>
+    $<$<BOOL:${CP2K_USE_MPI}>:CP2K::SCALAPACK::scalapack>
+    $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmf>
+    $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmext>
+    CP2K::LAPACK::lapack
+    CP2K::BLAS::blas
+    $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_Fortran>
+    $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_C>
+    $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_CXX>
+    OpenMP::OpenMP_Fortran
+    OpenMP::OpenMP_C
+    OpenMP::OpenMP_CXX)
+
+# mix the target and variables pointing to the include directories.
+
+include_directories(
+  ${CMAKE_MPI_INCLUDE_DIRECTORIES}
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/base>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/common>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/dbcsrx>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/motion>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/grid>
+  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/dbm>)
+
+if(DEFINED ENV{CPATH})
+  string(REPLACE ":" ";" INCLUDE_LIST $ENV{CPATH})
+  include_directories(${INCLUDE_LIST})
+endif()
+
+string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S")
+
+target_link_libraries(cp2k PUBLIC cp2k_link_libs)
+target_compile_definitions(
+  cp2k
+  PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel>
+         $<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK>
+         $<$<BOOL:${CP2K_ENABLE_F08_MPI}>:__MPI_08>
+         __COMPILE_DATE=\"${CP2K_TIMESTAMP}\"
+         __COMPILE_HOST=\"${CP2K_HOST_NAME}\"
+         __COMPILE_REVISION=\"${CP2K_GIT_HASH}\"
+         __DATA_DIR=\"${CMAKE_INSTALL_FULL_DATAROOTDIR}/cp2k/data\"
+         __COMPILE_ARCH=\"${CMAKE_SYSTEM_PROCESSOR}\"
+         $<$<CONFIG:Release>:NDEBUG>
+         $<$<CONFIG:COVERAGE>:__NO_ABORT>
+         $<$<CONFIG:DEBUG>:__HAS_IEEE_EXCEPTIONS>
+         $<$<CONFIG:DEBUG>:__CHECK_DIAG>
+         $<$<BOOL:${CP2K_USE_PEXSI}>:__PEXSI>
+         $<$<BOOL:${CP2K_USE_PLUMED2}>:__PLUMED2>
+         $<$<BOOL:${CP2K_USE_QUIP}>:__QUIP>
+         $<$<BOOL:${CP2K_USE_MAXWELL}>:__LIBMAXWELL>
+         $<$<BOOL:${CP2K_USE_VORI}>:__LIBVORI>
+         $<$<BOOL:${CP2K_USE_SPGLIB}>:__SPGLIB>
+         $<$<BOOL:${CP2K_USE_SIRIUS}>:__SIRIUS>
+         $<$<BOOL:${CP2K_USE_SPLA}>:__SPLA>
+         $<$<BOOL:${CP2K_USE_SpFFT}>:__SPFFT>
+         $<$<BOOL:${CP2K_USE_SPLA_GEMM_OFFLOADING}>:__OFFLOAD_GEMM>
+         $<$<BOOL:${CP2K_USE_ELPA}>:__ELPA>
+         $<$<BOOL:${CP2K_USE_LIBXC}>:__LIBXC>
+         $<$<BOOL:${CP2K_USE_FFTW3}>:__FFTW3>
+         $<$<BOOL:${CP2K_USE_LIBINT2}>:__LIBINT>
+         $<$<BOOL:${CP2K_USE_PEXSI}>:__LIBPEXSI>
+         $<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
+         $<$<BOOL:${CP2K_USE_COSMA}>:__COSMA>
+         $<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>
+         $<$<STREQUAL:${CP2K_BLAS_VENDOR},MKL>:__MKL>
+         $<$<STREQUAL:${CP2K_BLAS_VENDOR},Apple>:__ACCELERATE>
+         $<$<BOOL:${CP2K_USE_CUDA}>:__OFFLOAD_CUDA>
+         $<$<COMPILE_LANGUAGE:CUDA>:__OFFLOAD_CUDA>
+         $<$<BOOL:${CP2K_USE_HIP}>:__OFFLOAD_HIP>
+         $<$<BOOL:${CP2K_USE_HIP}>:__HIP_PLATFORM_AMD__>
+         $<$<COMPILE_LANGUAGE:HIP>:__OFFLOAD_HIP>
+         $<$<COMPILE_LANGUAGE:HIP>:__HIP_PLATFORM_AMD__>)
+
+if(CP2K_USE_CUDA OR CP2K_USE_HIP)
+  # these checks are only relevant when the debug mode is on
+
+  if(NOT CP2K_DBCSR_USE_CPU_ONLY)
+    target_compile_definitions(cp2k PUBLIC __DBCSR_ACC)
+  endif()
+
+  # the next three are off by default
+  if(CP2K_DISABLE_GRID_GPU)
+    target_compile_definitions(cp2k PUBLIC __NO_OFFLOAD_GRID)
+  endif()
+
+  if(CP2K_DISABLE_PW_GPU)
+    target_compile_definitions(cp2k PUBLIC __NO_OFFLOAD_PW)
+  endif()
+
+  if(CP2K_DISABLE_DBM_GPU)
+    target_compile_definitions(cp2k PUBLIC __NO_OFFLOAD_DBM)
+  endif()
+endif()
+
+if(CP2K_USE_HIP)
+  foreach(__src ${CP2K_SRCS_GPU})
+    set_source_files_properties(${__src} PROPERTIES LANGUAGE HIP)
+  endforeach()
+  set_target_properties(cp2k PROPERTIES HIP_ARCHITECTURES
+                                        "${CP2K_ACC_ARCH_NUMBER}")
+endif()
+
+list(
+  APPEND
+  __CP2K_APPS
+  "memory_utilities_unittest"
+  "parallel_rng_types_unittest"
+  "graph"
+  "dumpdcd"
+  "xyz2dcd"
+  "libcp2k_unittest"
+  "nequip_unittest")
+
+add_executable(cp2k-bin start/cp2k.F)
+set_target_properties(
+  cp2k-bin PROPERTIES LINKER_LANGUAGE Fortran) # always use the Fortran compiler
+                                               # for
+# linking
+
+add_executable(memory_utilities_unittest common/memory_utilities_unittest.F)
+add_executable(parallel_rng_types_unittest common/parallel_rng_types_unittest.F)
+add_executable(graph metadyn_tools/graph.F)
+add_executable(dumpdcd motion/dumpdcd.F)
+add_executable(xyz2dcd motion/xyz2dcd.F)
+add_executable(libcp2k_unittest start/libcp2k_unittest.c)
+add_executable(nequip_unittest nequip_unittest.F)
+
+set_target_properties(cp2k-bin PROPERTIES CXX_STANDARD 14)
+set_target_properties(cp2k-bin PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES
+                                          "CXX")
+set_target_properties(cp2k-bin PROPERTIES LINKER_LANGUAGE "CXX")
+set_target_properties(cp2k-bin PROPERTIES OUTPUT_NAME cp2k)
+target_link_libraries(cp2k-bin PUBLIC cp2k)
+
+foreach(_app ${__CP2K_APPS})
+  set_target_properties(${_app} PROPERTIES LINKER_LANGUAGE "CXX")
+  set_target_properties(${_app} PROPERTIES CXX_STANDARD 14)
+  set_target_properties(${_app} PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES
+                                           "CXX")
+  target_compile_features(${_app} PUBLIC c_std_99)
+  if(CP2K_USE_ACCEL MATCHES HIP)
+    set_target_properties(${_app} PROPERTIES HIP_ARCHITECTURES
+                                             ${CP2K_ACC_ARCH_NUMBER})
+  endif()
+  target_link_libraries(${_app} PUBLIC cp2k)
+endforeach()
+
+#
+# apps included in the grid module
+#
+
+list(APPEND __GRID_APPS "grid_miniapp" "grid_unittest")
+
+add_executable(grid_miniapp grid/grid_miniapp.c)
+target_link_libraries(grid_miniapp PUBLIC cp2k)
+
+add_executable(grid_unittest grid/grid_unittest.c)
+target_link_libraries(grid_unittest PUBLIC cp2k)
+
+foreach(_app ${__GRID_APPS})
+  set_target_properties(${_app} PROPERTIES LINKER_LANGUAGE C)
+  target_compile_features(${_app} PUBLIC c_std_99)
+
+  target_link_libraries(
+    ${_app}
+    PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
+           $<$<BOOL:${CP2K_USE_HIP}>:hip::device>
+           $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmf>
+           $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmm>
+           CP2K::BLAS::blas
+           OpenMP::OpenMP_C
+           m)
+
+  target_include_directories(
+    ${_app} PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:${CMAKE_CUDA_INCLUDE_DIRECTORIES}>
+                   $<$<BOOL:${CP2K_USE_HIP}>:${CMAKE_HIP_INCLUDE_DIRECTORIES}>)
+
+  target_compile_definitions(
+    ${_app}
+    PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:__OFFLOAD_CUDA>
+           $<$<BOOL:${CP2K_USE_HIP}>:__OFFLOAD_HIP>
+           $<$<STREQUAL:CP2K_BLAS_VENDOR,"MKL">:__MKL>
+           $<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>)
+
+  target_compile_features(${_app} PUBLIC $<$<BOOL:CP2K_USE_CUDA>:cuda_std_11>)
+
+  if(CP2K_USE_CUDA)
+    set_target_properties(${_app} PROPERTIES CUDA_ARCHITECTURES
+                                             ${CP2K_ACC_ARCH_NUMBER})
+  endif()
+
+  # cmake 3.21 is needed for this
+  if(CP2K_USE_HIP)
+    set_target_properties(${_app} PROPERTIES HIP_ARCHITECTURES
+                                             ${CP2K_ACC_ARCH_NUMBER})
+  endif()
+endforeach()
+
+#
+# apps included in dbm
+#
+
+add_executable(dbm_miniapp dbm/dbm_miniapp.c)
+target_link_libraries(dbm_miniapp PUBLIC cp2k)
+set_target_properties(dbm_miniapp PROPERTIES LINKER_LANGUAGE C)
+target_compile_features(dbm_miniapp PUBLIC c_std_99)
+
+# TODO target_link_libraries( dbm_miniapp PUBLIC
+# $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
+# $<$<BOOL:${CP2K_USE_HIP}>:hip::device>
+# $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmm>
+# $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmext>
+# $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_C> CP2K::BLAS::blas OpenMP::OpenMP_C m)
+
+target_compile_definitions(
+  dbm_miniapp
+  PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:__OFFLOAD_CUDA>
+         $<$<BOOL:${CP2K_USE_HIP}>:__OFFLOAD_HIP>
+         $<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>)
+
+if(CP2K_DISABLE_DBM_GPU)
+  if(CP2K_USE_CUDA)
+    target_compile_features(dbm_miniapp PUBLIC cuda_std_11)
+    set_target_properties(dbm_miniapp PROPERTIES CUDA_ARCHITECTURES
+                                                 ${CP2K_ACC_ARCH_NUMBER})
+  endif()
+
+  # cmake 3.21 is needed for this
+  if(CP2K_USE_HIP)
+    set_target_properties(dbm_miniapp PROPERTIES HIP_ARCHITECTURES
+                                                 ${CP2K_ACC_ARCH_NUMBER})
+  endif()
+endif()
+
+# installation
+
+foreach(_app ${__GRID_APPS} ${__CP2K_APPS} cp2k-bin)
+  install(
+    TARGETS ${_app}
+    RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
+    LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
+    INCLUDES
+    DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k")
+endforeach()
+
+install(DIRECTORY "${CMAKE_SOURCE_DIR}/data"
+        DESTINATION "${CMAKE_INSTALL_FULL_DATAROOTDIR}/cp2k")
+install(TARGETS cp2k LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}")
diff --git a/cmake/generate_cmakelists.py b/cmake/generate_cmakelists.py
new file mode 100755
index 0000000000..7cc9127414
--- /dev/null
+++ b/cmake/generate_cmakelists.py
@@ -0,0 +1,77 @@
+#!/usr/bin/env python3
+
+# author: Ole Schuett
+
+from difflib import unified_diff
+from pathlib import Path
+from typing import List
+import argparse
+import sys
+
+# ======================================================================================
+def main() -> None:
+    parser = argparse.ArgumentParser()
+    parser.add_argument("--check", action="store_true")
+    args = parser.parse_args()
+
+    cp2k_root = Path(__file__).parent.parent
+    output_path = cp2k_root / "src" / "CMakeLists.txt"
+    old_lines = output_path.read_text(encoding="utf8").split("\n")
+    banner = old_lines[:6]
+
+    new_lines = (
+        banner
+        + preemble()
+        + filelist(cp2k_root, "F", "CP2K_SRCS_F")
+        + filelist(cp2k_root, "c", "CP2K_SRCS_C")
+        + filelist(cp2k_root, "cu", "CP2K_SRCS_GPU")
+        + ["include(cp2k_main_targets)", ""]
+        + ["# EOF", ""]
+    )
+
+    # If requested, check existing file...
+    if args.check:
+        diff = list(unified_diff(old_lines, new_lines, "got", "expected", lineterm=""))
+        if diff:
+            print(f"File {output_path} is not consistent with generator script:")
+            print("\n".join(diff))
+            sys.exit(1)
+        else:
+            print(f"File {output_path} is consistent with generator script.")
+            sys.exit(0)
+
+    # ...otherwise, write new output.
+    output_path.write_text("\n".join(new_lines), encoding="utf8")
+    print(f"Wrote {output_path}")
+
+
+# ======================================================================================
+def filelist(cp2k_root: Path, file_extension: str, cmake_list_name: str) -> List[str]:
+    src_dir = cp2k_root / "src"
+    files_list = list(src_dir.glob(f"**/*.{file_extension}"))
+    files_rel_list = [x.relative_to(src_dir) for x in files_list]
+    files_str = [f"  {x}" for x in sorted(files_rel_list)]
+    files_str[-1] = files_str[-1] + ")"
+    return ["list(", "  APPEND", f"  {cmake_list_name}"] + files_str + [""]
+
+
+# ======================================================================================
+def preemble() -> List[str]:
+    return [
+        "",
+        "#",
+        "# This file was created by ../cmake/generate_cmakelists.py",
+        "#",
+        "",
+        "configure_file(base/base_uses.f90 base/base_uses.f90 @ONLY)",
+        "",
+        "# Begrudgingly tolerated because PyTorch has no C API.",
+        "list(APPEND CP2K_SRCS_CPP torch_c_api.cpp)",
+        "",
+    ]
+
+
+# ======================================================================================
+main()
+
+# EOF
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 6caece078f..9fbc7cba0f 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -5,25 +5,14 @@
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-include(fypp-sources)
-include(GNUInstallDirs) # required to get a proper LIBDIR variable
-include(CMakePackageConfigHelpers)
+#
+# This file was created by ../cmake/generate_cmakelists.py
+#
 
 configure_file(base/base_uses.f90 base/base_uses.f90 @ONLY)
 
-# =================================================================================================
-# SOURCE FILE LISTS
-# =================================================================================================
-
-# do not worry about formatting or sorting. make pretty will fix this for you
-
-# the sources files are split by directory which hopefully make the list a bit
-# clearer. Any Fortran new file can be added to CP2K_SRCS_F list. the list
-# sorted but it is *not* a requirement. C files should be added preferencially
-# to CP2K_SRCS_C etc....
-#
-# The other option is to simply create a new list with the syntax list(APPEND
-# MY_FOO foo.c foo.F foo.cu) and add this list to the list of files to compile.
+# Begrudgingly tolerated because PyTorch has no C API.
+list(APPEND CP2K_SRCS_CPP torch_c_api.cpp)
 
 list(
   APPEND
@@ -33,35 +22,77 @@ list(
   admm_methods.F
   admm_types.F
   admm_utils.F
+  al_system_types.F
+  almo_scf.F
   almo_scf_diis_types.F
   almo_scf_env_methods.F
-  almo_scf.F
   almo_scf_lbfgs_types.F
   almo_scf_methods.F
   almo_scf_optimizer.F
   almo_scf_qs.F
   almo_scf_types.F
-  al_system_types.F
+  aobasis/ai_angmom.F
+  aobasis/ai_contraction.F
+  aobasis/ai_contraction_sphi.F
+  aobasis/ai_coulomb.F
+  aobasis/ai_coulomb_test.F
+  aobasis/ai_derivatives.F
+  aobasis/ai_elec_field.F
+  aobasis/ai_eri_debug.F
+  aobasis/ai_fermi_contact.F
+  aobasis/ai_kinetic.F
+  aobasis/ai_moments.F
+  aobasis/ai_onecenter.F
+  aobasis/ai_oneelectron.F
+  aobasis/ai_operator_ra2m.F
+  aobasis/ai_operators_r12.F
+  aobasis/ai_os_rr.F
+  aobasis/ai_overlap.F
+  aobasis/ai_overlap3.F
+  aobasis/ai_overlap3_debug.F
+  aobasis/ai_overlap_aabb.F
+  aobasis/ai_overlap_debug.F
+  aobasis/ai_overlap_ppl.F
+  aobasis/ai_spin_orbit.F
+  aobasis/ai_verfc.F
+  aobasis/ao_util.F
+  aobasis/aux_basis_set.F
+  aobasis/basis_set_container_types.F
+  aobasis/basis_set_types.F
+  aobasis/orbital_pointers.F
+  aobasis/orbital_symbols.F
+  aobasis/orbital_transformation_matrices.F
+  aobasis/paw_basis_types.F
+  aobasis/soft_basis_set.F
+  aobasis/sto_ng.F
+  arnoldi/arnoldi_api.F
+  arnoldi/arnoldi_data_methods.F
+  arnoldi/arnoldi_geev.F
+  arnoldi/arnoldi_methods.F
+  arnoldi/arnoldi_types.F
+  atom.F
   atom_admm_methods.F
   atom_basis.F
   atom_electronic_structure.F
   atom_energy.F
-  atom.F
   atom_fit.F
   atom_grb.F
-  atomic_charges.F
   atom_kind_orbitals.F
   atom_operators.F
   atom_optimization.F
   atom_output.F
   atom_pseudo.F
   atom_sgp.F
-  atoms_input.F
   atom_types.F
   atom_upf.F
   atom_utils.F
   atom_xc.F
+  atomic_charges.F
+  atoms_input.F
   auto_basis.F
+  base/base_hooks.F
+  base/kinds.F
+  base/machine.F
   basis_set_output.F
   beta_gamma_psi.F
   block_p_types.F
@@ -70,12 +101,68 @@ list(
   cell_methods.F
   colvar_methods.F
   colvar_utils.F
+  common/bessel_lib.F
+  common/bibliography.F
+  common/callgraph.F
+  common/cg_test.F
+  common/cp_array_sort.F
+  common/cp_array_utils.F
+  common/cp_error_handling.F
+  common/cp_files.F
+  common/cp_iter_types.F
+  common/cp_log_handling.F
+  common/cp_min_heap.F
+  common/cp_para_env.F
+  common/cp_para_types.F
+  common/cp_result_methods.F
+  common/cp_result_types.F
+  common/cp_units.F
+  common/d3_poly.F
+  common/distribution_1d_types.F
+  common/eigenvalueproblems.F
+  common/fparser.F
+  common/gamma.F
+  common/kahan_sum.F
+  common/lapack.F
+  common/lebedev.F
+  common/linear_systems.F
+  common/list.F
+  common/list_callstackentry.F
+  common/list_routinereport.F
+  common/list_routinestat.F
+  common/list_timerenv.F
+  common/mathconstants.F
+  common/mathlib.F
+  common/memory_utilities.F
+  common/memory_utilities_unittest.F
+  common/parallel_rng_types.F
+  common/parallel_rng_types_unittest.F
+  common/periodic_table.F
+  common/physcon.F
+  common/powell.F
+  common/print_messages.F
+  common/reference_manager.F
+  common/routine_map.F
+  common/spherical_harmonics.F
+  common/splines.F
+  common/string_table.F
+  common/string_utilities.F
+  common/structure_factor_types.F
+  common/structure_factors.F
+  common/t_c_g0.F
+  common/t_sh_p_s_c.F
+  common/timings.F
+  common/timings_base_type.F
+  common/timings_report.F
+  common/timings_types.F
+  common/util.F
+  common/whittaker.F
   commutator_rkinetic.F
   commutator_rpnl.F
+  constraint.F
   constraint_3x3.F
   constraint_4x6.F
   constraint_clv.F
-  constraint.F
   constraint_fxd.F
   constraint_util.F
   constraint_vsite.F
@@ -98,7 +185,6 @@ list(
   cp_ddapc_util.F
   cp_eri_mme_interface.F
   cp_external_control.F
-  parallel_gemm_api.F
   cp_realspace_grid_cube.F
   cp_realspace_grid_init.F
   cp_subsys_methods.F
@@ -108,6 +194,31 @@ list(
   csvr_system_utils.F
   ct_methods.F
   ct_types.F
+  dbcsrx/dbcsr_vector.F
+  dbm/dbm_api.F
+  dbm/dbm_tests.F
+  dbt/dbt_allocate_wrap.F
+  dbt/dbt_api.F
+  dbt/dbt_array_list_methods.F
+  dbt/dbt_block.F
+  dbt/dbt_index.F
+  dbt/dbt_io.F
+  dbt/dbt_methods.F
+  dbt/dbt_reshape_ops.F
+  dbt/dbt_split.F
+  dbt/dbt_test.F
+  dbt/dbt_types.F
+  dbt/dbt_unittest.F
+  dbt/tas/dbt_tas_base.F
+  dbt/tas/dbt_tas_global.F
+  dbt/tas/dbt_tas_io.F
+  dbt/tas/dbt_tas_mm.F
+  dbt/tas/dbt_tas_reshape_ops.F
+  dbt/tas/dbt_tas_split.F
+  dbt/tas/dbt_tas_test.F
+  dbt/tas/dbt_tas_types.F
+  dbt/tas/dbt_tas_unittest.F
+  dbt/tas/dbt_tas_util.F
   debug_os_integrals.F
   dft_plus_u.F
   dgemm_counter_types.F
@@ -115,17 +226,17 @@ list(
   distribution_methods.F
   dkh_main.F
   dm_ls_chebyshev.F
+  dm_ls_scf.F
   dm_ls_scf_create.F
   dm_ls_scf_curvy.F
-  dm_ls_scf.F
   dm_ls_scf_methods.F
   dm_ls_scf_qs.F
   dm_ls_scf_types.F
   domain_submatrix_methods.F
   domain_submatrix_types.F
   ec_efield_local.F
-  ec_environment.F
   ec_env_types.F
+  ec_environment.F
   ec_methods.F
   ec_orth_solver.F
   efield_tb_methods.F
@@ -136,6 +247,13 @@ list(
   embed_environment.F
   embed_main.F
   embed_types.F
+  emd/rt_delta_pulse.F
+  emd/rt_hfx_utils.F
+  emd/rt_make_propagators.F
+  emd/rt_propagation_methods.F
+  emd/rt_propagation_output.F
+  emd/rt_propagation_utils.F
+  emd/rt_propagator_init.F
   energy_corrections.F
   environment.F
   eri_mme/eri_mme_error_control.F
@@ -152,12 +270,12 @@ list(
   ewald_methods_tb.F
   ewald_pw_methods.F
   ewald_pw_types.F
+  ewald_spline_util.F
   ewalds.F
   ewalds_multipole.F
-  ewald_spline_util.F
+  ex_property_calculation.F
   excited_states.F
   exclusion_types.F
-  ex_property_calculation.F
   exstates_types.F
   extended_system_types.F
   external_potential_methods.F
@@ -174,23 +292,39 @@ list(
   fist_intra_force.F
   fist_main.F
   fist_neighbor_list_control.F
-  fist_neighbor_lists.F
   fist_neighbor_list_types.F
+  fist_neighbor_lists.F
   fist_nonbond_env_types.F
   fist_nonbond_force.F
   fist_pol_scf.F
+  fm/cp_blacs_calls.F
+  fm/cp_blacs_env.F
+  fm/cp_cfm_basic_linalg.F
+  fm/cp_cfm_diag.F
+  fm/cp_cfm_types.F
+  fm/cp_fm_basic_linalg.F
+  fm/cp_fm_cholesky.F
+  fm/cp_fm_diag.F
+  fm/cp_fm_diag_utils.F
+  fm/cp_fm_elpa.F
+  fm/cp_fm_pool_types.F
+  fm/cp_fm_struct.F
+  fm/cp_fm_types.F
+  fm/cp_fm_vect.F
+  fm/cp_linked_list_fm.F
   force_env_methods.F
   force_env_types.F
   force_env_utils.F
+  force_field_types.F
+  force_fields.F
   force_fields_all.F
   force_fields_ext.F
-  force_fields.F
   force_fields_input.F
   force_fields_util.F
-  force_field_types.F
   fp_methods.F
   fp_types.F
   free_energy_types.F
+  gapw_1c_basis_set.F
   generic_os_integrals.F
   gle_system_types.F
   global_types.F
@@ -198,7 +332,6 @@ list(
   grid/grid_api.F
   group_dist_types.F
   grrm_utils.F
-  gapw_1c_basis_set.F
   hartree_local_methods.F
   hartree_local_types.F
   header.F
@@ -215,8 +348,26 @@ list(
   hfx_ri.F
   hfx_screening_methods.F
   hfx_types.F
+  hfxbase/hfx_compression_core_methods.F
+  hfxbase/hfx_contract_block.F
+  hfxbase/hfx_contraction_methods.F
   hirshfeld_methods.F
   hirshfeld_types.F
+  input/cp_linked_list_input.F
+  input/cp_output_handling.F
+  input/cp_parser_buffer_types.F
+  input/cp_parser_ilist_methods.F
+  input/cp_parser_ilist_types.F
+  input/cp_parser_inpp_methods.F
+  input/cp_parser_inpp_types.F
+  input/cp_parser_methods.F
+  input/cp_parser_status_types.F
+  input/cp_parser_types.F
+  input/input_enumeration_types.F
+  input/input_keyword_types.F
+  input/input_parsing.F
+  input/input_section_types.F
+  input/input_val_types.F
   input_constants.F
   input_cp2k_almo.F
   input_cp2k_atom.F
@@ -282,6 +433,7 @@ list(
   libint_wrapper.F
   library_tests.F
   linesearch.F
+  local_gemm_api.F
   localization_tb.F
   lri_compression.F
   lri_environment_init.F
@@ -294,8 +446,8 @@ list(
   lri_optimize_ri_basis_types.F
   ls_matrix_exp.F
   manybody_eam.F
-  manybody_gal21.F
   manybody_gal.F
+  manybody_gal21.F
   manybody_nequip.F
   manybody_potential.F
   manybody_quip.F
@@ -309,13 +461,19 @@ list(
   matrix_exp.F
   maxwell_solver_interface.F
   mdctrl_types.F
+  metadyn_tools/graph.F
+  metadyn_tools/graph_methods.F
+  metadyn_tools/graph_utils.F
   metadynamics.F
   metadynamics_types.F
   metadynamics_utils.F
-  metadyn_tools/graph_methods.F
-  metadyn_tools/graph_utils.F
   minbas_methods.F
   minbas_wfn_analysis.F
+  minimax/minimax_exp.F
+  minimax/minimax_exp_gw.F
+  minimax/minimax_exp_k15.F
+  minimax/minimax_exp_k53.F
+  minimax/minimax_rpa.F
   mixed_cdft_methods.F
   mixed_cdft_types.F
   mixed_cdft_utils.F
@@ -327,19 +485,118 @@ list(
   mm_collocate_potential.F
   mm_mapping_library.F
   mode_selective.F
+  mol_force.F
   molden_utils.F
   molecular_dipoles.F
   molecular_moments.F
   molecular_states.F
-  mol_force.F
   molsym.F
   moments_utils.F
+  motion/averages_types.F
+  motion/bfgs_optimizer.F
+  motion/cell_opt.F
+  motion/cell_opt_types.F
+  motion/cell_opt_utils.F
+  motion/cg_optimizer.F
+  motion/cg_utils.F
+  motion/cp_lbfgs.F
+  motion/cp_lbfgs_geo.F
+  motion/cp_lbfgs_optimizer_gopt.F
+  motion/dimer_methods.F
+  motion/dimer_types.F
+  motion/dimer_utils.F
+  motion/dumpdcd.F
+  motion/free_energy_methods.F
+  motion/geo_opt.F
+  motion/glbopt_callback.F
+  motion/gopt_f77_methods.F
+  motion/gopt_f_methods.F
+  motion/gopt_f_types.F
+  motion/gopt_param_types.F
+  motion/helium_common.F
+  motion/helium_interactions.F
+  motion/helium_io.F
+  motion/helium_methods.F
+  motion/helium_sampling.F
+  motion/helium_types.F
+  motion/helium_worm.F
+  motion/input_cp2k_md.F
+  motion/input_cp2k_restarts.F
+  motion/input_cp2k_vib.F
+  motion/integrator.F
+  motion/integrator_utils.F
+  motion/mc/mc_control.F
+  motion/mc/mc_coordinates.F
+  motion/mc/mc_ensembles.F
+  motion/mc/mc_environment_types.F
+  motion/mc/mc_ge_moves.F
+  motion/mc/mc_misc.F
+  motion/mc/mc_move_control.F
+  motion/mc/mc_moves.F
+  motion/mc/mc_run.F
+  motion/mc/mc_types.F
+  motion/mc/tamc_run.F
+  motion/md_conserved_quantities.F
+  motion/md_ener_types.F
+  motion/md_energies.F
+  motion/md_environment_types.F
+  motion/md_run.F
+  motion/md_util.F
+  motion/md_vel_utils.F
+  motion/mdctrl_methods.F
+  motion/neb_io.F
+  motion/neb_md_utils.F
+  motion/neb_methods.F
+  motion/neb_opt_utils.F
+  motion/neb_types.F
+  motion/neb_utils.F
+  motion/pint_gle.F
+  motion/pint_io.F
+  motion/pint_methods.F
+  motion/pint_normalmode.F
+  motion/pint_piglet.F
+  motion/pint_pile.F
+  motion/pint_public.F
+  motion/pint_qtb.F
+  motion/pint_staging.F
+  motion/pint_transformations.F
+  motion/pint_types.F
+  motion/reftraj_types.F
+  motion/reftraj_util.F
+  motion/rt_propagation.F
+  motion/shell_opt.F
+  motion/simpar_methods.F
+  motion/space_groups.F
+  motion/space_groups_types.F
+  motion/thermal_region_types.F
+  motion/thermal_region_utils.F
+  motion/thermostat/al_system_dynamics.F
+  motion/thermostat/al_system_init.F
+  motion/thermostat/al_system_mapping.F
+  motion/thermostat/barostat_types.F
+  motion/thermostat/barostat_utils.F
+  motion/thermostat/csvr_system_dynamics.F
+  motion/thermostat/csvr_system_init.F
+  motion/thermostat/csvr_system_mapping.F
+  motion/thermostat/extended_system_dynamics.F
+  motion/thermostat/extended_system_init.F
+  motion/thermostat/extended_system_mapping.F
+  motion/thermostat/gle_system_dynamics.F
+  motion/thermostat/input_cp2k_barostats.F
+  motion/thermostat/thermostat_mapping.F
+  motion/thermostat/thermostat_methods.F
+  motion/thermostat/thermostat_types.F
+  motion/thermostat/thermostat_utils.F
+  motion/velocity_verlet_control.F
+  motion/vibrational_analysis.F
+  motion/wiener_process.F
+  motion/xyz2dcd.F
   motion_utils.F
+  mp2.F
   mp2_cphf.F
   mp2_direct_method.F
   mp2_eri.F
   mp2_eri_gpw.F
-  mp2.F
   mp2_gpw.F
   mp2_gpw_method.F
   mp2_grids.F
@@ -370,12 +627,12 @@ list(
   negf_methods.F
   negf_subgroup_types.F
   negf_vectors.F
+  nequip_unittest.F
   nnp_acsf.F
   nnp_environment.F
   nnp_environment_types.F
   nnp_force.F
   nnp_model.F
-  local_gemm_api.F
   offload/offload_api.F
   optbas_fenv_manipulation.F
   optbas_opt_utils.F
@@ -386,9 +643,8 @@ list(
   optimize_embedding_potential.F
   optimize_input.F
   outer_scf_control_types.F
-  paw_proj_set_types.F
-  pair_potential_coulomb.F
   pair_potential.F
+  pair_potential_coulomb.F
   pair_potential_types.F
   pair_potential_util.F
   pao_input.F
@@ -397,20 +653,21 @@ list(
   pao_linpot_rotinv.F
   pao_main.F
   pao_methods.F
-  pao_ml_descriptor.F
   pao_ml.F
+  pao_ml_descriptor.F
   pao_ml_gaussprocess.F
   pao_ml_neuralnet.F
   pao_optimizer.F
-  pao_param_exp.F
   pao_param.F
   pao_param_equi.F
+  pao_param_exp.F
   pao_param_fock.F
   pao_param_gth.F
   pao_param_linpot.F
   pao_param_methods.F
   pao_potentials.F
   pao_types.F
+  parallel_gemm_api.F
   particle_methods.F
   paw_proj_set_types.F
   pexsi_interface.F
@@ -420,11 +677,63 @@ list(
   pme.F
   pme_tools.F
   population_analyses.F
-  preconditioner_apply.F
   preconditioner.F
+  preconditioner_apply.F
   preconditioner_makes.F
   preconditioner_solvers.F
   preconditioner_types.F
+  pw/cp_linked_list_pw.F
+  pw/cube_utils.F
+  pw/dct.F
+  pw/dg_rho0_types.F
+  pw/dg_types.F
+  pw/dgs.F
+  pw/dielectric_methods.F
+  pw/dielectric_types.F
+  pw/dirichlet_bc_methods.F
+  pw/dirichlet_bc_types.F
+  pw/fast.F
+  pw/fft/fft_kinds.F
+  pw/fft/fft_lib.F
+  pw/fft/fft_plan.F
+  pw/fft/fftsg_lib.F
+  pw/fft/fftw3_lib.F
+  pw/fft/mltfftsg_tools.F
+  pw/fft_tools.F
+  pw/lazy.F
+  pw/mt_util.F
+  pw/ps_implicit_methods.F
+  pw/ps_implicit_types.F
+  pw/ps_wavelet_base.F
+  pw/ps_wavelet_fft3d.F
+  pw/ps_wavelet_kernel.F
+  pw/ps_wavelet_methods.F
+  pw/ps_wavelet_scaling_function.F
+  pw/ps_wavelet_types.F
+  pw/ps_wavelet_util.F
+  pw/pw_copy_all.F
+  pw/pw_fpga.F
+  pw/pw_gpu.F
+  pw/pw_grid_info.F
+  pw/pw_grid_types.F
+  pw/pw_grids.F
+  pw/pw_methods.F
+  pw/pw_poisson_methods.F
+  pw/pw_poisson_types.F
+  pw/pw_pool_types.F
+  pw/pw_spline_utils.F
+  pw/pw_types.F
+  pw/realspace_grid_cube.F
+  pw/realspace_grid_types.F
+  pw/rs_methods.F
+  pw_env/cp_spline_utils.F
+  pw_env/gaussian_gridlevels.F
+  pw_env/pw_env_types.F
+  pw_env/rs_pw_interface.F
+  pw_env_methods.F
+  pw_poisson_read_input.F
+  pwdft_environment.F
+  pwdft_environment_types.F
   qmmm_create.F
   qmmm_elpot.F
   qmmm_ff_fist.F
@@ -473,8 +782,8 @@ list(
   qs_condnum.F
   qs_core_energies.F
   qs_core_hamiltonian.F
-  qs_dcdr_ao.F
   qs_dcdr.F
+  qs_dcdr_ao.F
   qs_dcdr_utils.F
   qs_density_matrices.F
   qs_density_mixing_types.F
@@ -551,9 +860,9 @@ list(
   qs_ks_methods.F
   qs_ks_qmmm_methods.F
   qs_ks_qmmm_types.F
+  qs_ks_reference.F
   qs_ks_types.F
   qs_ks_utils.F
-  qs_ks_reference.F
   qs_linres_atom_current.F
   qs_linres_current.F
   qs_linres_current_utils.F
@@ -570,44 +879,44 @@ list(
   qs_linres_op.F
   qs_linres_polar_utils.F
   qs_linres_types.F
-  qs_localization_methods.F
-  qs_local_properties.F
-  qs_local_rho_types.F
   qs_loc_dipole.F
   qs_loc_methods.F
   qs_loc_molecules.F
   qs_loc_states.F
   qs_loc_types.F
   qs_loc_utils.F
+  qs_local_properties.F
+  qs_local_rho_types.F
+  qs_localization_methods.F
   qs_matrix_pools.F
   qs_matrix_w.F
   qs_mfp.F
   qs_mixing_utils.F
   qs_mo_io.F
-  qs_moments.F
   qs_mo_methods.F
-  qs_mom_methods.F
-  qs_mom_types.F
   qs_mo_occupation.F
   qs_mo_types.F
-  qs_neighbor_lists.F
+  qs_mom_methods.F
+  qs_mom_types.F
+  qs_moments.F
   qs_neighbor_list_types.F
+  qs_neighbor_lists.F
   qs_nl_hash_table_types.F
   qs_o3c_methods.F
   qs_o3c_types.F
   qs_oce_methods.F
   qs_oce_types.F
   qs_operators_ao.F
-  qs_ot_eigensolver.F
   qs_ot.F
+  qs_ot_eigensolver.F
   qs_ot_minimizer.F
   qs_ot_scf.F
   qs_ot_types.F
   qs_outer_scf.F
   qs_overlap.F
-  qs_pdos.F
   qs_p_env_methods.F
   qs_p_env_types.F
+  qs_pdos.F
   qs_period_efield_types.F
   qs_resp.F
   qs_rho0_ggrid.F
@@ -618,10 +927,10 @@ list(
   qs_rho_methods.F
   qs_rho_types.F
   qs_sccs.F
+  qs_scf.F
   qs_scf_block_davidson.F
   qs_scf_csr_write.F
   qs_scf_diagonalization.F
-  qs_scf.F
   qs_scf_initialization.F
   qs_scf_lanczos.F
   qs_scf_loop_utils.F
@@ -641,6 +950,7 @@ list(
   qs_tddfpt2_fhxc.F
   qs_tddfpt2_fhxc_forces.F
   qs_tddfpt2_forces.F
+  qs_tddfpt2_fprint.F
   qs_tddfpt2_lri_utils.F
   qs_tddfpt2_methods.F
   qs_tddfpt2_operators.F
@@ -655,15 +965,14 @@ list(
   qs_tddfpt_module.F
   qs_tddfpt_types.F
   qs_tddfpt_utils.F
-  qs_tddfpt2_fprint.F
   qs_tensors.F
   qs_tensors_types.F
   qs_update_s_mstruct.F
   qs_vcd.F
   qs_vcd_ao.F
   qs_vcd_utils.F
-  qs_vxc_atom.F
   qs_vxc.F
+  qs_vxc_atom.F
   qs_wannier90.F
   qs_wf_history_methods.F
   qs_wf_history_types.F
@@ -684,24 +993,25 @@ list(
   rpa_gw_sigma_x.F
   rpa_hfx.F
   rpa_im_time.F
+  rpa_im_time_force_methods.F
+  rpa_im_time_force_types.F
   rpa_main.F
   rpa_rse.F
-  rpa_im_time_force_types.F
-  rpa_im_time_force_methods.F
   rpa_util.F
-  rtp_admm_methods.F
   rt_propagation_forces.F
   rt_propagation_types.F
   rt_propagation_velocity_gauge.F
+  rtp_admm_methods.F
+  s_square_methods.F
   sap_kind_types.F
   scf_control_types.F
   scine_utils.F
   se_core_core.F
   se_core_matrix.F
+  se_fock_matrix.F
   se_fock_matrix_coulomb.F
   se_fock_matrix_dbg.F
   se_fock_matrix_exchange.F
-  se_fock_matrix.F
   se_fock_matrix_integrals.F
   semi_empirical_expns3_methods.F
   semi_empirical_expns3_types.F
@@ -709,42 +1019,105 @@ list(
   semi_empirical_int_ana.F
   semi_empirical_int_arrays.F
   semi_empirical_int_debug.F
-  semi_empirical_integrals.F
   semi_empirical_int_gks.F
   semi_empirical_int_num.F
   semi_empirical_int_utils.F
+  semi_empirical_integrals.F
   semi_empirical_mpole_methods.F
   semi_empirical_mpole_types.F
-  semi_empirical_parameters.F
   semi_empirical_par_utils.F
+  semi_empirical_parameters.F
   semi_empirical_store_int_types.F
   semi_empirical_types.F
   semi_empirical_utils.F
+  shg_int/constants_operator.F
+  shg_int/construct_shg.F
+  shg_int/generic_shg_integrals.F
+  shg_int/generic_shg_integrals_init.F
+  shg_int/s_contract_shg.F
+  shg_integrals_test.F
   simpar_types.F
   sirius_interface.F
   spglib_f08.F
   splines_methods.F
   splines_types.F
   spme.F
-  s_square_methods.F
+  start/cp2k.F
+  start/cp2k_runs.F
+  start/cp2k_shell.F
+  start/input_cp2k.F
+  start/input_cp2k_motion.F
+  start/libcp2k.F
   statistical_methods.F
   stm_images.F
   subcell_types.F
   submatrix_dissection.F
   submatrix_types.F
+  subsys/atomic_kind_list_types.F
+  subsys/atomic_kind_types.F
+  subsys/atprop_types.F
+  subsys/cell_types.F
+  subsys/colvar_types.F
+  subsys/cp_subsys_types.F
+  subsys/damping_dipole_types.F
+  subsys/external_potential_types.F
+  subsys/force_field_kind_types.F
+  subsys/molecule_kind_list_types.F
+  subsys/molecule_kind_types.F
+  subsys/molecule_list_types.F
+  subsys/molecule_types.F
+  subsys/multipole_types.F
+  subsys/particle_list_types.F
+  subsys/particle_types.F
+  subsys/shell_potential_types.F
+  subsys/virial_types.F
   surface_dipole.F
+  swarm/glbopt_history.F
+  swarm/glbopt_input.F
+  swarm/glbopt_master.F
+  swarm/glbopt_mincrawl.F
+  swarm/glbopt_minhop.F
+  swarm/glbopt_worker.F
+  swarm/swarm.F
+  swarm/swarm_input.F
+  swarm/swarm_master.F
+  swarm/swarm_message.F
+  swarm/swarm_mpi.F
+  swarm/swarm_worker.F
   taper_types.F
   task_list_methods.F
   task_list_types.F
   tip_scan_methods.F
   tip_scan_types.F
+  tmc/input_cp2k_tmc.F
+  tmc/tmc_analysis.F
+  tmc/tmc_analysis_types.F
+  tmc/tmc_calculations.F
+  tmc/tmc_cancelation.F
+  tmc/tmc_dot_tree.F
+  tmc/tmc_file_io.F
+  tmc/tmc_master.F
+  tmc/tmc_messages.F
+  tmc/tmc_move_handle.F
+  tmc/tmc_move_types.F
+  tmc/tmc_moves.F
+  tmc/tmc_setup.F
+  tmc/tmc_stati.F
+  tmc/tmc_tree_acceptance.F
+  tmc/tmc_tree_build.F
+  tmc/tmc_tree_references.F
+  tmc/tmc_tree_search.F
+  tmc/tmc_tree_types.F
+  tmc/tmc_types.F
+  tmc/tmc_utils.F
+  tmc/tmc_worker.F
+  topology.F
   topology_amber.F
   topology_cif.F
   topology_connectivity_util.F
   topology_constraint_util.F
   topology_coordinate_util.F
   topology_cp2k.F
-  topology.F
   topology_generate_util.F
   topology_gromos.F
   topology_input.F
@@ -756,8 +1129,8 @@ list(
   topology_xtl.F
   topology_xyz.F
   torch_api.F
-  transport_env_types.F
   transport.F
+  transport_env_types.F
   uff_vdw_radii_table.F
   virial_methods.F
   voronoi_interface.F
@@ -776,479 +1149,24 @@ list(
   xas_tdp_types.F
   xas_tdp_utils.F
   xas_tp_scf.F
-  xray_diffraction.F
-  xtb_coulomb.F
-  xtb_ehess.F
-  xtb_ehess_force.F
-  xtb_matrices.F
-  xtb_parameters.F
-  xtb_types.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  aobasis/ai_angmom.F
-  aobasis/ai_contraction.F
-  aobasis/ai_contraction_sphi.F
-  aobasis/ai_coulomb.F
-  aobasis/ai_coulomb_test.F
-  aobasis/ai_derivatives.F
-  aobasis/ai_elec_field.F
-  aobasis/ai_eri_debug.F
-  aobasis/ai_fermi_contact.F
-  aobasis/ai_kinetic.F
-  aobasis/ai_moments.F
-  aobasis/ai_onecenter.F
-  aobasis/ai_oneelectron.F
-  aobasis/ai_operator_ra2m.F
-  aobasis/ai_operators_r12.F
-  aobasis/ai_os_rr.F
-  aobasis/ai_overlap3_debug.F
-  aobasis/ai_overlap3.F
-  aobasis/ai_overlap_aabb.F
-  aobasis/ai_overlap_debug.F
-  aobasis/ai_overlap.F
-  aobasis/ai_overlap_ppl.F
-  aobasis/ai_spin_orbit.F
-  aobasis/ai_verfc.F
-  aobasis/ao_util.F
-  aobasis/aux_basis_set.F
-  aobasis/basis_set_container_types.F
-  aobasis/basis_set_types.F
-  aobasis/orbital_pointers.F
-  aobasis/orbital_symbols.F
-  aobasis/orbital_transformation_matrices.F
-  aobasis/paw_basis_types.F
-  aobasis/soft_basis_set.F
-  aobasis/sto_ng.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  arnoldi/arnoldi_api.F
-  arnoldi/arnoldi_data_methods.F
-  arnoldi/arnoldi_geev.F
-  arnoldi/arnoldi_methods.F
-  arnoldi/arnoldi_types.F)
-
-list(APPEND CP2K_SRCS_F base/base_hooks.F base/kinds.F base/machine.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  common/bessel_lib.F
-  common/bibliography.F
-  common/callgraph.F
-  common/cg_test.F
-  common/cp_array_sort.F
-  common/cp_array_utils.F
-  common/cp_error_handling.F
-  common/cp_files.F
-  common/cp_iter_types.F
-  common/cp_log_handling.F
-  common/cp_min_heap.F
-  common/cp_para_env.F
-  common/cp_para_types.F
-  common/cp_result_methods.F
-  common/cp_result_types.F
-  common/cp_units.F
-  common/d3_poly.F
-  common/distribution_1d_types.F
-  common/eigenvalueproblems.F
-  common/fparser.F
-  common/gamma.F
-  common/kahan_sum.F
-  common/lapack.F
-  common/lebedev.F
-  common/linear_systems.F
-  common/list_callstackentry.F
-  common/list.F
-  common/list_routinereport.F
-  common/list_routinestat.F
-  common/list_timerenv.F
-  common/mathconstants.F
-  common/mathlib.F
-  common/memory_utilities.F
-  common/parallel_rng_types.F
-  common/periodic_table.F
-  common/physcon.F
-  common/powell.F
-  common/print_messages.F
-  common/reference_manager.F
-  common/routine_map.F
-  common/spherical_harmonics.F
-  common/splines.F
-  common/string_table.F
-  common/string_utilities.F
-  common/structure_factors.F
-  common/structure_factor_types.F
-  common/t_c_g0.F
-  common/timings_base_type.F
-  common/timings.F
-  common/timings_report.F
-  common/timings_types.F
-  common/t_sh_p_s_c.F
-  common/util.F
-  common/whittaker.F)
-
-list(APPEND CP2K_SRCS_F dbcsrx/dbcsr_vector.F)
-
-list(APPEND CP2K_SRCS_F dbm/dbm_api.F dbm/dbm_tests.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  dbt/dbt_allocate_wrap.F
-  dbt/dbt_api.F
-  dbt/dbt_array_list_methods.F
-  dbt/dbt_block.F
-  dbt/dbt_index.F
-  dbt/dbt_io.F
-  dbt/dbt_methods.F
-  dbt/dbt_reshape_ops.F
-  dbt/dbt_split.F
-  dbt/dbt_types.F
-  dbt/tas/dbt_tas_base.F
-  dbt/tas/dbt_tas_global.F
-  dbt/tas/dbt_tas_io.F
-  dbt/tas/dbt_tas_mm.F
-  dbt/tas/dbt_tas_reshape_ops.F
-  dbt/tas/dbt_tas_split.F
-  dbt/tas/dbt_tas_types.F
-  dbt/tas/dbt_tas_util.F
-  dbt/dbt_test.F
-  dbt/tas/dbt_tas_test.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  emd/rt_delta_pulse.F
-  emd/rt_hfx_utils.F
-  emd/rt_make_propagators.F
-  emd/rt_propagation_methods.F
-  emd/rt_propagation_output.F
-  emd/rt_propagation_utils.F
-  emd/rt_propagator_init.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  fm/cp_blacs_calls.F
-  fm/cp_blacs_env.F
-  fm/cp_cfm_basic_linalg.F
-  fm/cp_cfm_diag.F
-  fm/cp_cfm_types.F
-  fm/cp_fm_basic_linalg.F
-  fm/cp_fm_cholesky.F
-  fm/cp_fm_diag.F
-  fm/cp_fm_diag_utils.F
-  fm/cp_fm_elpa.F
-  fm/cp_fm_pool_types.F
-  fm/cp_fm_struct.F
-  fm/cp_fm_types.F
-  fm/cp_fm_vect.F
-  fm/cp_linked_list_fm.F)
-
-list(APPEND CP2K_SRCS_F hfxbase/hfx_compression_core_methods.F
-     hfxbase/hfx_contract_block.F hfxbase/hfx_contraction_methods.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  input/cp_linked_list_input.F
-  input/cp_output_handling.F
-  input/cp_parser_buffer_types.F
-  input/cp_parser_ilist_methods.F
-  input/cp_parser_ilist_types.F
-  input/cp_parser_inpp_methods.F
-  input/cp_parser_inpp_types.F
-  input/cp_parser_methods.F
-  input/cp_parser_status_types.F
-  input/cp_parser_types.F
-  input/input_enumeration_types.F
-  input/input_keyword_types.F
-  input/input_parsing.F
-  input/input_section_types.F
-  input/input_val_types.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  minimax/minimax_exp.F
-  minimax/minimax_exp_gw.F
-  minimax/minimax_exp_k15.F
-  minimax/minimax_exp_k53.F
-  minimax/minimax_rpa.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  motion/averages_types.F
-  motion/bfgs_optimizer.F
-  motion/cell_opt.F
-  motion/cell_opt_types.F
-  motion/cell_opt_utils.F
-  motion/cg_optimizer.F
-  motion/cg_utils.F
-  motion/cp_lbfgs.F
-  motion/cp_lbfgs_geo.F
-  motion/cp_lbfgs_optimizer_gopt.F
-  motion/dimer_methods.F
-  motion/dimer_types.F
-  motion/dimer_utils.F
-  motion/free_energy_methods.F
-  motion/geo_opt.F
-  motion/glbopt_callback.F
-  motion/gopt_f77_methods.F
-  motion/gopt_f_methods.F
-  motion/gopt_f_types.F
-  motion/gopt_param_types.F
-  motion/helium_common.F
-  motion/helium_interactions.F
-  motion/helium_io.F
-  motion/helium_methods.F
-  motion/helium_sampling.F
-  motion/helium_types.F
-  motion/helium_worm.F
-  motion/input_cp2k_md.F
-  motion/input_cp2k_restarts.F
-  motion/input_cp2k_vib.F
-  motion/integrator.F
-  motion/integrator_utils.F
-  motion/mc/mc_control.F
-  motion/mc/mc_coordinates.F
-  motion/mc/mc_ensembles.F
-  motion/mc/mc_environment_types.F
-  motion/mc/mc_ge_moves.F
-  motion/mc/mc_misc.F
-  motion/mc/mc_move_control.F
-  motion/mc/mc_moves.F
-  motion/mc/mc_run.F
-  motion/mc/mc_types.F
-  motion/mc/tamc_run.F
-  motion/md_conserved_quantities.F
-  motion/mdctrl_methods.F
-  motion/md_energies.F
-  motion/md_ener_types.F
-  motion/md_environment_types.F
-  motion/md_run.F
-  motion/md_util.F
-  motion/md_vel_utils.F
-  motion/neb_io.F
-  motion/neb_md_utils.F
-  motion/neb_methods.F
-  motion/neb_opt_utils.F
-  motion/neb_types.F
-  motion/neb_utils.F
-  motion/pint_gle.F
-  motion/pint_io.F
-  motion/pint_methods.F
-  motion/pint_normalmode.F
-  motion/pint_piglet.F
-  motion/pint_pile.F
-  motion/pint_public.F
-  motion/pint_qtb.F
-  motion/pint_staging.F
-  motion/pint_transformations.F
-  motion/pint_types.F
-  motion/reftraj_types.F
-  motion/reftraj_util.F
-  motion/rt_propagation.F
-  motion/shell_opt.F
-  motion/simpar_methods.F
-  motion/space_groups.F
-  motion/space_groups_types.F
-  motion/thermal_region_types.F
-  motion/thermal_region_utils.F
-  motion/thermostat/al_system_dynamics.F
-  motion/thermostat/al_system_init.F
-  motion/thermostat/al_system_mapping.F
-  motion/thermostat/barostat_types.F
-  motion/thermostat/barostat_utils.F
-  motion/thermostat/csvr_system_dynamics.F
-  motion/thermostat/csvr_system_init.F
-  motion/thermostat/csvr_system_mapping.F
-  motion/thermostat/extended_system_dynamics.F
-  motion/thermostat/extended_system_init.F
-  motion/thermostat/extended_system_mapping.F
-  motion/thermostat/gle_system_dynamics.F
-  motion/thermostat/input_cp2k_barostats.F
-  motion/thermostat/thermostat_mapping.F
-  motion/thermostat/thermostat_methods.F
-  motion/thermostat/thermostat_types.F
-  motion/thermostat/thermostat_utils.F
-  motion/velocity_verlet_control.F
-  motion/vibrational_analysis.F
-  motion/wiener_process.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  pw/cp_linked_list_pw.F
-  pw/cube_utils.F
-  pw/dct.F
-  pwdft_environment.F
-  pwdft_environment_types.F
-  pw/dg_rho0_types.F
-  pw/dgs.F
-  pw/dg_types.F
-  pw/dielectric_methods.F
-  pw/dielectric_types.F
-  pw/dirichlet_bc_methods.F
-  pw/dirichlet_bc_types.F
-  pw_env/cp_spline_utils.F
-  pw_env/gaussian_gridlevels.F
-  pw_env_methods.F
-  pw_env/pw_env_types.F
-  pw_env/rs_pw_interface.F
-  pw/fast.F
-  pw/fft/fft_kinds.F
-  pw/fft/fft_lib.F
-  pw/fft/fft_plan.F
-  pw/fft/fftsg_lib.F
-  pw/fft/fftw3_lib.F
-  pw/fft/mltfftsg_tools.F
-  pw/fft_tools.F
-  pw/lazy.F
-  pw/mt_util.F
-  pw_poisson_read_input.F
-  pw/ps_implicit_methods.F
-  pw/ps_implicit_types.F
-  pw/ps_wavelet_base.F
-  pw/ps_wavelet_fft3d.F
-  pw/ps_wavelet_kernel.F
-  pw/ps_wavelet_methods.F
-  pw/ps_wavelet_scaling_function.F
-  pw/ps_wavelet_types.F
-  pw/ps_wavelet_util.F
-  pw/pw_copy_all.F
-  pw/pw_fpga.F
-  pw/pw_grid_info.F
-  pw/pw_grids.F
-  pw/pw_gpu.F
-  pw/pw_grid_types.F
-  pw/pw_methods.F
-  pw/pw_poisson_methods.F
-  pw/pw_poisson_types.F
-  pw/pw_pool_types.F
-  pw/pw_spline_utils.F
-  pw/pw_types.F
-  pw/realspace_grid_cube.F
-  pw/realspace_grid_types.F
-  pw/rs_methods.F)
-
-if(CP2K_USE_PW_GPU)
-  list(APPEND CP2K_SRCS_F pw/pw_gpu.F)
-endif()
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  shg_int/constants_operator.F
-  shg_int/construct_shg.F
-  shg_integrals_test.F
-  shg_int/generic_shg_integrals.F
-  shg_int/generic_shg_integrals_init.F
-  shg_int/s_contract_shg.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  start/cp2k_runs.F
-  start/cp2k_shell.F
-  start/input_cp2k.F
-  start/input_cp2k_motion.F
-  start/libcp2k.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  subsys/atomic_kind_list_types.F
-  subsys/atomic_kind_types.F
-  subsys/atprop_types.F
-  subsys/cell_types.F
-  subsys/colvar_types.F
-  subsys/cp_subsys_types.F
-  subsys/damping_dipole_types.F
-  subsys/external_potential_types.F
-  subsys/force_field_kind_types.F
-  subsys/molecule_kind_list_types.F
-  subsys/molecule_kind_types.F
-  subsys/molecule_list_types.F
-  subsys/molecule_types.F
-  subsys/multipole_types.F
-  subsys/particle_list_types.F
-  subsys/particle_types.F
-  subsys/shell_potential_types.F
-  subsys/virial_types.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  swarm/glbopt_history.F
-  swarm/glbopt_input.F
-  swarm/glbopt_master.F
-  swarm/glbopt_mincrawl.F
-  swarm/glbopt_minhop.F
-  swarm/glbopt_worker.F
-  swarm/swarm.F
-  swarm/swarm_input.F
-  swarm/swarm_master.F
-  swarm/swarm_message.F
-  swarm/swarm_mpi.F
-  swarm/swarm_worker.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  tmc/input_cp2k_tmc.F
-  tmc/tmc_analysis.F
-  tmc/tmc_analysis_types.F
-  tmc/tmc_calculations.F
-  tmc/tmc_cancelation.F
-  tmc/tmc_dot_tree.F
-  tmc/tmc_file_io.F
-  tmc/tmc_master.F
-  tmc/tmc_messages.F
-  tmc/tmc_move_handle.F
-  tmc/tmc_moves.F
-  tmc/tmc_move_types.F
-  tmc/tmc_setup.F
-  tmc/tmc_stati.F
-  tmc/tmc_tree_acceptance.F
-  tmc/tmc_tree_build.F
-  tmc/tmc_tree_references.F
-  tmc/tmc_tree_search.F
-  tmc/tmc_tree_types.F
-  tmc/tmc_types.F
-  tmc/tmc_utils.F
-  tmc/tmc_worker.F)
-
-list(
-  APPEND
-  CP2K_SRCS_F
-  xc_adiabatic_methods.F
-  xc_adiabatic_utils.F
   xc/cp_linked_list_xc_deriv.F
-  xc_pot_saop.F
-  xc_write_output.F
+  xc/xc.F
   xc/xc_atom.F
   xc/xc_b97.F
   xc/xc_cs1.F
   xc/xc_derivative_desc.F
   xc/xc_derivative_set_types.F
-  xc/xc_derivatives.F
   xc/xc_derivative_types.F
+  xc/xc_derivatives.F
   xc/xc_exchange_gga.F
-  xc/xc.F
   xc/xc_functionals_utilities.F
   xc/xc_hcth.F
   xc/xc_input_constants.F
   xc/xc_ke_gga.F
   xc/xc_libxc.F
   xc/xc_libxc_wrap.F
-  xc/xc_lyp_adiabatic.F
   xc/xc_lyp.F
+  xc/xc_lyp_adiabatic.F
   xc/xc_optx.F
   xc/xc_pade.F
   xc/xc_pbe.F
@@ -1271,27 +1189,34 @@ list(
   xc/xc_xbr_pbe_lda_hole_t_c_lr.F
   xc/xc_xlda_hole_t_c_lr.F
   xc/xc_xpbe_hole_t_c_lr.F
-  xc/xc_xwpbe.F)
-
-list(APPEND CP2K_SRCS_C base/machine_cpuid.c pw/fpga/fft_fpga.c
-     pw/fpga/opencl_utils.c sockets.c)
+  xc/xc_xwpbe.F
+  xc_adiabatic_methods.F
+  xc_adiabatic_utils.F
+  xc_pot_saop.F
+  xc_write_output.F
+  xray_diffraction.F
+  xtb_coulomb.F
+  xtb_ehess.F
+  xtb_ehess_force.F
+  xtb_matrices.F
+  xtb_parameters.F
+  xtb_types.F)
 
 list(
   APPEND
-  DBM_SRCS_C
+  CP2K_SRCS_C
+  base/machine_cpuid.c
   dbm/dbm_distribution.c
   dbm/dbm_library.c
   dbm/dbm_matrix.c
   dbm/dbm_mempool.c
+  dbm/dbm_miniapp.c
   dbm/dbm_mpi.c
   dbm/dbm_multiply.c
   dbm/dbm_multiply_comm.c
   dbm/dbm_multiply_cpu.c
-  dbm/dbm_shard.c)
-
-list(
-  APPEND
-  GRID_SRCS_C
+  dbm/dbm_multiply_gpu.c
+  dbm/dbm_shard.c
   grid/common/grid_basis_set.c
   grid/common/grid_library.c
   grid/common/grid_sphere_cache.c
@@ -1304,365 +1229,34 @@ list(
   grid/cpu/non_orthorombic_corrections.c
   grid/cpu/tensor_local.c
   grid/cpu/utils.c
+  grid/grid_miniapp.c
+  grid/grid_replay.c
   grid/grid_task_list.c
+  grid/grid_unittest.c
   grid/ref/grid_ref_collocate.c
   grid/ref/grid_ref_integrate.c
   grid/ref/grid_ref_prepare_pab.c
-  grid/ref/grid_ref_task_list.c)
-
-list(APPEND OFFLOAD_SRCS_C offload/offload_buffer.c offload/offload_library.c)
-
-list(APPEND CP2K_SRCS_C pw/fpga/fft_fpga.c pw/fpga/opencl_utils.c)
-
-if(CP2K_USE_LIBTORCH)
-  list(APPEND CP2K_SRCS_CPP torch_c_api.cpp)
-endif()
-
-if(CP2K_USE_CUDA OR CP2K_USE_HIP)
-  if(NOT CP2K_DISABLE_PW_GPU)
-    list(APPEND PW_SRCS_GPU pw/gpu/pw_gpu_kernels.cu)
-    list(APPEND CP2K_SRCS_C pw/gpu/pw_gpu_internal.c)
-  endif()
-
-  if(NOT CP2K_DISABLE_DBM_GPU)
-    list(APPEND DBM_SRCS_C dbm/dbm_multiply_gpu.c)
-    list(APPEND DBM_SRCS_GPU dbm/dbm_multiply_gpu_kernel.cu)
-  endif()
-
-  if(NOT CP2K_DISABLE_GRID_GPU)
-    if(CP2K_USE_CUDA)
-      list(APPEND GRID_SRCS_GPU grid/gpu/grid_gpu_collocate.cu
-           grid/gpu/grid_gpu_integrate.cu grid/gpu/grid_gpu_task_list.cu)
-    elseif(CP2K_USE_HIP)
-      list(
-        APPEND
-        GRID_SRCS_GPU
-        grid/gpu/grid_gpu_collocate.cu
-        grid/gpu/grid_gpu_integrate.cu
-        grid/gpu/grid_gpu_task_list.cu
-        grid/hip/grid_hip_collocate.cu
-        grid/hip/grid_hip_integrate.cu
-        grid/hip/grid_hip_context.cu)
-    endif()
-  endif()
-  list(APPEND CP2K_SRCS_GPU ${GRID_SRCS_GPU} ${DBM_SRCS_GPU} ${PW_SRCS_GPU})
-endif()
-
-# starting list to compile cp2k without any additional features.
-list(APPEND CP2K_SRCS_C ${DBM_SRCS_C} ${GRID_SRCS_C} ${OFFLOAD_SRCS_C})
-
-add_fypp_sources(CP2K_SRCS ${CP2K_SRCS_F})
-
-# set the __SHORT_FILE__ per file for CP2K sources
-foreach(cp2k_src ${CP2K_SRCS})
-  # add_fypp_sources returns a path in the current binary dir
-  get_filename_component(short_file "${cp2k_src}" NAME)
-  set_source_files_properties(
-    ${cp2k_src} PROPERTIES COMPILE_DEFINITIONS __SHORT_FILE__="${short_file}")
-endforeach()
-
-add_library(cp2k "${CP2K_SRCS};${CP2K_SRCS_C};${CP2K_SRCS_GPU}")
-
-target_compile_features(cp2k PUBLIC cxx_std_14)
-target_compile_features(cp2k PUBLIC c_std_99)
-target_compile_features(cp2k PUBLIC cuda_std_11)
-
-set_target_properties(cp2k PROPERTIES CXX_STANDARD 14)
-set_target_properties(cp2k PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES "CXX")
-
-# =================================================================================================
-# main CP2K OBJECT LIBRARY
-if(CP2K_USE_ACCEL MATCHES "CUDA")
-  set_property(TARGET cp2k PROPERTY CUDA_ARCHITECTURES ${CP2K_ACC_ARCH_NUMBER})
-  target_compile_definitions(
-    cp2k PUBLIC __OFFLOAD_CUDA $<$<COMPILE_LANGUAGE:CUDA>:__OFFLOAD_CUDA>)
-  include_directories(${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
-elseif(CP2K_USE_ACCEL MATCHES "HIP")
-  set_property(TARGET cp2k PROPERTY HIP_ARCHITECTURES ${CP2K_ACC_ARCH_NUMBER})
-endif()
-
-add_library(cp2k_link_libs INTERFACE)
-target_link_libraries(
-  cp2k_link_libs
-  INTERFACE
-    $<$<BOOL:${CP2K_USE_SIRIUS}>:sirius::sirius>
-    $<$<BOOL:${CP2K_USE_VORI}>:CP2K::VORI::vori>
-    $<$<BOOL:${CP2K_USE_PEXSI}>:CP2K::PEXSI::pexsi>
-    $<$<BOOL:${CP2K_USE_PEXSI}>:CP2K::ptscotch::ptscotch>
-    $<$<BOOL:${CP2K_USE_SPGLIB}>:CP2K::LIBSPG::libspg>
-    $<$<BOOL:${CP2K_USE_LIBXC}>:CP2K::Libxc::xc>
-    $<$<BOOL:${CP2K_USE_ELPA}>:CP2K::ELPA::elpa>
-    $<$<BOOL:${CP2K_USE_FFTW3}>:CP2K::FFTW3::fftw3>
-    $<$<BOOL:${CP2K_ENABLE_FFTW3_THREADS_SUPPORT}>:CP2K::FFTW3::fftw3_threads>
-    $<$<BOOL:${CP2K_ENABLE_FFTW3_OPENMP_SUPPORT}>:CP2K::FFTW3::fftw3_omp>
-    $<$<BOOL:${CP2K_USE_SPLA}>:SPLA::spla>
-    $<$<BOOL:${CP2K_USE_LIBINT2}>:CP2K::Libint2::int2>
-    $<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma_prefixed_pxgemm>
-    $<$<BOOL:${CP2K_USE_COSMA}>:cosma::cosma>
-    $<$<BOOL:${CP2K_USE_COSMA}>:costa::costa>
-    DBCSR::dbcsr
-    $<$<BOOL:${CP2K_USE_TORCH}>:${TORCH_LIBRARIES}>
-    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufft>
-    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cufftw>
-    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cublas>
-    $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
-    $<$<BOOL:${CP2K_USE_HIP}>:hip::hipfft>
-    $<$<BOOL:${CP2K_USE_HIP}>:roc::hipblas>
-    $<$<BOOL:${CP2K_USE_HIP}>:hip::device>
-    $<$<BOOL:${CP2K_USE_MPI}>:CP2K::SCALAPACK::scalapack>
-    $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmf>
-    $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmext>
-    CP2K::LAPACK::lapack
-    CP2K::BLAS::blas
-    $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_Fortran>
-    $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_C>
-    $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_CXX>
-    OpenMP::OpenMP_Fortran
-    OpenMP::OpenMP_C
-    OpenMP::OpenMP_CXX)
-
-# mix the target and variables pointing to the include directories.
-
-include_directories(
-  ${CMAKE_MPI_INCLUDE_DIRECTORIES}
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_BINARY_DIR}>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/base>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/common>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/dbcsrx>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/motion>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/grid>
-  $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/dbm>)
-
-if(DEFINED ENV{CPATH})
-  string(REPLACE ":" ";" INCLUDE_LIST $ENV{CPATH})
-  include_directories(${INCLUDE_LIST})
-endif()
-
-string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S")
-
-target_link_libraries(cp2k PUBLIC cp2k_link_libs)
-target_compile_definitions(
-  cp2k
-  PUBLIC $<$<BOOL:${CP2K_USE_MPI}>:__parallel>
-         $<$<BOOL:${CP2K_USE_MPI}>:__SCALAPACK>
-         $<$<BOOL:${CP2K_ENABLE_F08_MPI}>:__MPI_08>
-         __COMPILE_DATE=\"${CP2K_TIMESTAMP}\"
-         __COMPILE_HOST=\"${CP2K_HOST_NAME}\"
-         __COMPILE_REVISION=\"${CP2K_GIT_HASH}\"
-         __DATA_DIR=\"${CMAKE_INSTALL_FULL_DATAROOTDIR}/cp2k/data\"
-         __COMPILE_ARCH=\"${CMAKE_SYSTEM_PROCESSOR}\"
-         $<$<CONFIG:Release>:NDEBUG>
-         $<$<CONFIG:COVERAGE>:__NO_ABORT>
-         $<$<CONFIG:DEBUG>:__HAS_IEEE_EXCEPTIONS>
-         $<$<CONFIG:DEBUG>:__CHECK_DIAG>
-         $<$<BOOL:${CP2K_USE_PEXSI}>:__PEXSI>
-         $<$<BOOL:${CP2K_USE_PLUMED2}>:__PLUMED2>
-         $<$<BOOL:${CP2K_USE_QUIP}>:__QUIP>
-         $<$<BOOL:${CP2K_USE_MAXWELL}>:__LIBMAXWELL>
-         $<$<BOOL:${CP2K_USE_VORI}>:__LIBVORI>
-         $<$<BOOL:${CP2K_USE_SPGLIB}>:__SPGLIB>
-         $<$<BOOL:${CP2K_USE_SIRIUS}>:__SIRIUS>
-         $<$<BOOL:${CP2K_USE_SPLA}>:__SPLA>
-         $<$<BOOL:${CP2K_USE_SpFFT}>:__SPFFT>
-         $<$<BOOL:${CP2K_USE_SPLA_GEMM_OFFLOADING}>:__OFFLOAD_GEMM>
-         $<$<BOOL:${CP2K_USE_ELPA}>:__ELPA>
-         $<$<BOOL:${CP2K_USE_LIBXC}>:__LIBXC>
-         $<$<BOOL:${CP2K_USE_FFTW3}>:__FFTW3>
-         $<$<BOOL:${CP2K_USE_LIBINT2}>:__LIBINT>
-         $<$<BOOL:${CP2K_USE_PEXSI}>:__LIBPEXSI>
-         $<$<BOOL:${CP2K_USE_LIBTORCH}>:__LIBTORCH>
-         $<$<BOOL:${CP2K_USE_COSMA}>:__COSMA>
-         $<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>
-         $<$<STREQUAL:${CP2K_BLAS_VENDOR},MKL>:__MKL>
-         $<$<STREQUAL:${CP2K_BLAS_VENDOR},Apple>:__ACCELERATE>
-         $<$<BOOL:${CP2K_USE_CUDA}>:__OFFLOAD_CUDA>
-         $<$<COMPILE_LANGUAGE:CUDA>:__OFFLOAD_CUDA>
-         $<$<BOOL:${CP2K_USE_HIP}>:__OFFLOAD_HIP>
-         $<$<BOOL:${CP2K_USE_HIP}>:__HIP_PLATFORM_AMD__>
-         $<$<COMPILE_LANGUAGE:HIP>:__OFFLOAD_HIP>
-         $<$<COMPILE_LANGUAGE:HIP>:__HIP_PLATFORM_AMD__>)
-
-if(CP2K_USE_CUDA OR CP2K_USE_HIP)
-  # these checks are only relevant when the debug mode is on
-
-  if(NOT CP2K_DBCSR_USE_CPU_ONLY)
-    target_compile_definitions(cp2k PUBLIC __DBCSR_ACC)
-  endif()
-
-  # the next three are off by default
-  if(CP2K_DISABLE_GRID_GPU)
-    target_compile_definitions(cp2k PUBLIC __NO_OFFLOAD_GRID)
-  endif()
-
-  if(CP2K_DISABLE_PW_GPU)
-    target_compile_definitions(cp2k PUBLIC __NO_OFFLOAD_PW)
-  endif()
-
-  if(CP2K_DISABLE_DBM_GPU)
-    target_compile_definitions(cp2k PUBLIC __NO_OFFLOAD_DBM)
-  endif()
-endif()
-
-if(CP2K_USE_HIP)
-  foreach(__src ${CP2K_SRCS_GPU})
-    set_source_files_properties(${__src} PROPERTIES LANGUAGE HIP)
-  endforeach()
-  set_target_properties(cp2k PROPERTIES HIP_ARCHITECTURES
-                                        "${CP2K_ACC_ARCH_NUMBER}")
-endif()
+  grid/ref/grid_ref_task_list.c
+  offload/offload_buffer.c
+  offload/offload_library.c
+  pw/fpga/fft_fpga.c
+  pw/fpga/opencl_utils.c
+  pw/gpu/pw_gpu_internal.c
+  sockets.c
+  start/libcp2k_unittest.c)
 
 list(
   APPEND
-  __CP2K_APPS
-  "memory_utilities_unittest"
-  "parallel_rng_types_unittest"
-  "graph"
-  "dumpdcd"
-  "xyz2dcd"
-  "libcp2k_unittest"
-  "nequip_unittest")
+  CP2K_SRCS_GPU
+  dbm/dbm_multiply_gpu_kernel.cu
+  grid/gpu/grid_gpu_collocate.cu
+  grid/gpu/grid_gpu_integrate.cu
+  grid/gpu/grid_gpu_task_list.cu
+  grid/hip/grid_hip_collocate.cu
+  grid/hip/grid_hip_context.cu
+  grid/hip/grid_hip_integrate.cu
+  pw/gpu/pw_gpu_kernels.cu)
 
-add_executable(cp2k-bin start/cp2k.F)
-set_target_properties(
-  cp2k-bin PROPERTIES LINKER_LANGUAGE Fortran) # always use the Fortran compiler
-                                               # for
-# linking
+include(cp2k_main_targets)
 
-add_executable(memory_utilities_unittest common/memory_utilities_unittest.F)
-add_executable(parallel_rng_types_unittest common/parallel_rng_types_unittest.F)
-add_executable(graph metadyn_tools/graph.F)
-add_executable(dumpdcd motion/dumpdcd.F)
-add_executable(xyz2dcd motion/xyz2dcd.F)
-add_executable(libcp2k_unittest start/libcp2k_unittest.c)
-add_executable(nequip_unittest nequip_unittest.F)
-
-set_target_properties(cp2k-bin PROPERTIES CXX_STANDARD 14)
-set_target_properties(cp2k-bin PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES
-                                          "CXX")
-set_target_properties(cp2k-bin PROPERTIES LINKER_LANGUAGE "CXX")
-set_target_properties(cp2k-bin PROPERTIES OUTPUT_NAME cp2k)
-target_link_libraries(cp2k-bin PUBLIC cp2k)
-
-foreach(_app ${__CP2K_APPS})
-  set_target_properties(${_app} PROPERTIES LINKER_LANGUAGE "CXX")
-  set_target_properties(${_app} PROPERTIES CXX_STANDARD 14)
-  set_target_properties(${_app} PROPERTIES IMPORTED_LINK_INTERFACE_LANGUAGES
-                                           "CXX")
-  target_compile_features(${_app} PUBLIC c_std_99)
-  if(CP2K_USE_ACCEL MATCHES HIP)
-    set_target_properties(${_app} PROPERTIES HIP_ARCHITECTURES
-                                             ${CP2K_ACC_ARCH_NUMBER})
-  endif()
-  target_link_libraries(${_app} PUBLIC cp2k)
-endforeach()
-
-#
-# apps included in the grid module
-#
-
-list(APPEND __GRID_APPS "grid_miniapp" "grid_unittest")
-
-add_executable(
-  grid_miniapp
-  "grid/grid_miniapp.c;grid/grid_replay.c;${GRID_SRCS_C};${OFFLOAD_SRCS_C};${GRID_SRCS_GPU}"
-)
-add_executable(
-  grid_unittest
-  "grid/grid_unittest.c;grid/grid_replay.c;${GRID_SRCS_C};${OFFLOAD_SRCS_C};${GRID_SRCS_GPU}"
-)
-
-foreach(_app ${__GRID_APPS})
-  set_target_properties(${_app} PROPERTIES LINKER_LANGUAGE C)
-  target_compile_features(${_app} PUBLIC c_std_99)
-
-  target_link_libraries(
-    ${_app}
-    PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
-           $<$<BOOL:${CP2K_USE_HIP}>:hip::device>
-           $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmf>
-           $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmm>
-           CP2K::BLAS::blas
-           OpenMP::OpenMP_C
-           m)
-
-  target_include_directories(
-    ${_app} PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:${CMAKE_CUDA_INCLUDE_DIRECTORIES}>
-                   $<$<BOOL:${CP2K_USE_HIP}>:${CMAKE_HIP_INCLUDE_DIRECTORIES}>)
-
-  target_compile_definitions(
-    ${_app}
-    PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:__OFFLOAD_CUDA>
-           $<$<BOOL:${CP2K_USE_HIP}>:__OFFLOAD_HIP>
-           $<$<STREQUAL:CP2K_BLAS_VENDOR,"MKL">:__MKL>
-           $<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>)
-
-  target_compile_features(${_app} PUBLIC $<$<BOOL:CP2K_USE_CUDA>:cuda_std_11>)
-
-  if(CP2K_USE_CUDA)
-    set_target_properties(${_app} PROPERTIES CUDA_ARCHITECTURES
-                                             ${CP2K_ACC_ARCH_NUMBER})
-  endif()
-
-  # cmake 3.21 is needed for this
-  if(CP2K_USE_HIP)
-    set_target_properties(${_app} PROPERTIES HIP_ARCHITECTURES
-                                             ${CP2K_ACC_ARCH_NUMBER})
-  endif()
-endforeach()
-
-#
-# apps included in dbm
-#
-
-add_executable(dbm_miniapp dbm/dbm_miniapp.c ${DBM_SRCS_C} ${OFFLOAD_SRCS_C}
-                           ${DBM_SRCS_GPU})
-target_compile_features(dbm_miniapp PUBLIC c_std_99)
-
-set_target_properties(dbm_miniapp PROPERTIES LINKER_LANGUAGE C)
-target_link_libraries(
-  dbm_miniapp
-  PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:CUDA::cudart>
-         $<$<BOOL:${CP2K_USE_HIP}>:hip::device>
-         $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmf>
-         $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmmext>
-         $<$<BOOL:${CP2K_USE_LIBXSMM}>:CP2K::LibXSMM::libxsmm>
-         $<$<BOOL:${CP2K_USE_MPI}>:MPI::MPI_C>
-         CP2K::BLAS::blas
-         OpenMP::OpenMP_C
-         m)
-
-target_compile_definitions(
-  dbm_miniapp
-  PUBLIC $<$<BOOL:${CP2K_USE_CUDA}>:__OFFLOAD_CUDA>
-         $<$<BOOL:${CP2K_USE_HIP}>:__OFFLOAD_HIP>
-         $<$<BOOL:${CP2K_USE_LIBXSMM}>:__LIBXSMM>)
-
-if(CP2K_DISABLE_DBM_GPU)
-  if(CP2K_USE_CUDA)
-    target_compile_features(dbm_miniapp PUBLIC cuda_std_11)
-    set_target_properties(dbm_miniapp PROPERTIES CUDA_ARCHITECTURES
-                                                 ${CP2K_ACC_ARCH_NUMBER})
-  endif()
-
-  # cmake 3.21 is needed for this
-  if(CP2K_USE_HIP)
-    set_target_properties(dbm_miniapp PROPERTIES HIP_ARCHITECTURES
-                                                 ${CP2K_ACC_ARCH_NUMBER})
-  endif()
-endif()
-
-# installation
-
-foreach(_app ${__GRID_APPS} ${__CP2K_APPS} cp2k-bin)
-  install(
-    TARGETS ${_app}
-    RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}"
-    LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}"
-    INCLUDES
-    DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/cp2k")
-endforeach()
-
-install(DIRECTORY "${CMAKE_SOURCE_DIR}/data"
-        DESTINATION "${CMAKE_INSTALL_FULL_DATAROOTDIR}/cp2k")
-install(TARGETS cp2k LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}")
+# EOF
diff --git a/tools/docker/Dockerfile.test_doxygen b/tools/docker/Dockerfile.test_doxygen
index 5f64850156..34c5e0f708 100644
--- a/tools/docker/Dockerfile.test_doxygen
+++ b/tools/docker/Dockerfile.test_doxygen
@@ -16,6 +16,7 @@ COPY ./src ./src
 COPY ./exts ./exts
 COPY ./data ./data
 COPY ./tools ./tools
+COPY ./cmake ./cmake
 COPY ./Makefile .
 RUN bash -c "if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi"
 
diff --git a/tools/docker/Dockerfile.test_python b/tools/docker/Dockerfile.test_python
index 3595f63cb4..d89b29a425 100644
--- a/tools/docker/Dockerfile.test_python
+++ b/tools/docker/Dockerfile.test_python
@@ -16,6 +16,7 @@ COPY ./src ./src
 COPY ./exts ./exts
 COPY ./data ./data
 COPY ./tools ./tools
+COPY ./cmake ./cmake
 COPY ./Makefile .
 RUN bash -c "if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi"
 
diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py
index 55750f960b..eb7770e855 100755
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@@ -275,6 +275,7 @@ COPY ./src ./src
 COPY ./exts ./exts
 COPY ./data ./data
 COPY ./tools ./tools
+COPY ./cmake ./cmake
 COPY ./Makefile .
 RUN bash -c "if [ -n "${{GIT_COMMIT_SHA}}" ] ; then echo "git:\${{GIT_COMMIT_SHA::7}}" > REVISION; fi"
 
diff --git a/tools/docker/scripts/test_python.sh b/tools/docker/scripts/test_python.sh
index 5017ab8bb6..b566bf3eca 100755
--- a/tools/docker/scripts/test_python.sh
+++ b/tools/docker/scripts/test_python.sh
@@ -28,6 +28,7 @@ unzip -q -d ./tools/minimax_tools/1_xData 1_xData.zip
 run_test ./tools/prettify/prettify_test.py
 run_test ./tools/minimax_tools/minimax_to_fortran_source.py --check
 run_test ./tools/docker/generate_dockerfiles.py --check
+run_test ./cmake/generate_cmakelists.py --check
 
 run_test mypy --strict ./tools/minimax_tools/minimax_to_fortran_source.py
 run_test mypy --strict ./tools/dashboard/generate_dashboard.py
@@ -39,6 +40,7 @@ run_test mypy --strict ./tools/precommit/check_file_properties.py
 run_test mypy --strict ./tools/precommit/format_makefile.py
 run_test mypy --strict ./tools/docker/generate_dockerfiles.py
 run_test mypy --strict ./tools/conventions/analyze_gfortran_ast.py
+run_test mypy --strict ./cmake/generate_cmakelists.py
 
 # TODO: Find a way to test generate_dashboard.py without git repository.
 #