Cut release version 2024.3

.dockerignore

@@ -1,7 +1,6 @@
 exe
 lib
 obj
-build
 regtesting
 tools/toolchain/install
 tools/toolchain/build
@@ -10,6 +9,3 @@ docs/CP2K_INPUT
 .git*
 *~
 \#*\#
-/install
-/spack
-/spack_cache

.gitattributes

@@ -1,4 +1,5 @@
-CODEOWNERS export-ignore
 .gitattributes export-ignore
-.git-blame-ignore-revs export-ignore
 .gitignore export-ignore
+.gitmodules export-ignore
+.pre-commit-config.yaml export-ignore
+.github/** export-ignore

.gitignore

@@ -1,16 +1,18 @@
 # base directory structure
-/bin/
-/build*/
-/doxygen/
 /exe/
-/install*/
 /lib/
 /obj/
+/bin/
+/doxygen/
 /regtesting/
+/install/
 
 # ignore former git submodules
 /tools/prettify/fprettify
 
+# ignore local arch files not meant to be shared
+/arch/local*
+
 # ensure people are not accidentally committing an old .svnignore when copying their stuff
 .svnignore
 
@@ -97,8 +99,6 @@ build*/
 
 # Spack
 build-*
-.spack_patched
-/spack*/
 
 ### CMake Patch ###
 # External projects
@@ -183,8 +183,6 @@ flycheck_*.el
 __pycache__/
 *.py[cod]
 *$py.class
-# venv
-docs_venv/
 
 # C extensions
 
@@ -257,7 +255,6 @@ docs/bibliography.md
 docs/cp2k_input.xml
 docs/references.html
 docs/units.html
-docs/units.md
 
 # PyBuilder
 .pybuilder/
@@ -315,7 +312,6 @@ venv/
 ENV/
 env.bak/
 venv.bak/
-.envrc
 
 # Spyder project settings
 .spyderproject
@@ -374,7 +370,3 @@ tags
 # End of https://www.gitignore.io/api/python,fortran,c,c++,cuda,emacs,vim,cmake
 
 !tools/fedora/cp2k.spec
-
-# CLion directories
-/.idea/
-/cmake-build-*

.gitmodules

@@ -0,0 +1,4 @@
+[submodule "exts/dbcsr"]
+	path = exts/dbcsr
+	url = https://github.com/cp2k/dbcsr
+	branch = master

.packit.yaml

@@ -20,6 +20,7 @@ test_command:
   default_identifier: smoke
 
 targets:
+  # TODO: Match F40 release
   - fedora-development-x86_64
   - fedora-development-aarch64
   - fedora-latest-x86_64
@@ -35,6 +36,7 @@ jobs:
     trigger: commit
     branch: master
     project: nightly
+    update_release: true
   - &tests
     job: tests
     trigger: commit

CODEOWNERS

@@ -1,73 +0,0 @@
-# Top-level files
-/*                           @cp2k/cp2k-admins
-
-# Data
-/data/                       @mkrack @juerghutter
-
-# CMake
-/cmake/                      @mkrack @mtaillefumier @RMeli
-/CMakeLists.txt              @mkrack @mtaillefumier @RMeli
-
-# Spack
-/tools/spack/                @mkrack @mtaillefumier @RMeli
-/make_cp2k.sh                @mkrack @mtaillefumier @RMeli
-
-# Toolchain
-/tools/toolchain/            @mkrack @oschuett
-
-# Testing + Conventions
-/tools/conventions/          @mkrack @oschuett
-/tools/precommit/            @mkrack @oschuett
-/tools/dashboard/            @mkrack @oschuett
-/tools/docker/               @mkrack @oschuett
-
-# Load bearing APIs and files
-/src/fm/                     @fstein93 @oschuett
-/src/pw/                     @fstein93 @oschuett
-/src/pw_env/                 @fstein93 @oschuett
-/src/mpiwrap/                @fstein93 @oschuett
-/src/dbm/                    @fstein93 @oschuett
-/src/dbt/                    @fstein93 @oschuett
-/src/dbx/                    @fstein93 @oschuett
-/src/base/                   @fstein93 @oschuett
-/src/start/                  @fstein93 @oschuett
-/src/f77_interface.F         @fstein93 @oschuett
-/tests/do_regtest.py         @fstein93 @oschuett
-/tests/matcher_classes.py    @fstein93 @oschuett
-
-# Offload + Grid
-/src/offload/                @mtaillefumier @oschuett
-/src/grid/                   @mtaillefumier @oschuett
-
-# SIRIUS
-/src/sirius_interface.F      @mtaillefumier @RMeli
-/src/*pwdft*                 @mtaillefumier @RMeli
-
-# DLA-Future
-/src/fm/*dlaf*               @RMeli @mtaillefumier
-
-# PAO
-/src/pao_*                   @oschuett
-/tools/pao-ml/               @oschuett
-
-# Path integrals and NNP
-/src/motion/pint_*           @hforbert
-/src/motion/helium_*         @hforbert
-/src/nnp_*                   @hforbert
-
-# Dispersion + tblite
-/src/qs_dispersion_*         @jpoto
-/src/tblite_*                @jpoto
-
-# NEGF
-/src/negf_*                  @dryndyk
-
-# Post Hartree-Fock
-/src/mp2_*                   @JWilhelm @fstein93
-/src/rpa_*                   @JWilhelm @fstein93
-/src/gw_*                    @JWilhelm @fstein93
-
-# Post SCF
-/src/qs_scf_post_*           @marci73 @juerghutter
-
-#EOF

CONTRIBUTING.md

@@ -1 +0,0 @@
-./docs/development/onboarding.md

INSTALL.md

@@ -10,33 +10,8 @@ For more details on downloading CP2K, see <https://www.cp2k.org/download>.
 
 ## 2. Install prerequisites
 
-### Method 1: make_cp2k.sh
-
-The easiest way to build CP2K with its dependencies is via the `make_cp2k.sh` script, which builds
-CP2K using Spack and CMake locally within the CP2K_ROOT folder.
-
-The script can either be sourced with:
-
-```shell
-source ./make_cp2k.sh
-```
-
-or run in a subshell with:
-
-```shell
-./make_cp2k.sh
-```
-
-You can run the following command to get information about how to use this script:
-
-```shell
-./make_cp2k.sh --help
-```
-
-Note: it is recommended to install podman to take advantage of a spack cache. This will accelerate
-the build of the CP2K dependencies with Spack significantly.
-
-### Method 2: Toolchain
+The easiest way to build CP2K with all its dependencies is as a
+[Docker container](./tools/docker/README.md).
 
 Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run
 directly.
@@ -52,45 +27,598 @@ cd tools/toolchain/
 ./install_cp2k_toolchain.sh --help
 ```
 
-CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for
-a range of devices). If you wish to build with GPU support, please see the
-[manual](https://manual.cp2k.org/trunk/technologies/accelerators/index.html).
-
-- Launch toolchain script (example option choice for NVIDIA/CUDA):
+- Launch toolchain script (example option choice)
 
 ```shell
 ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system  --enable-cuda
+     --with-fftw=system --with-reflapack=no  --enable-cuda
 ```
 
-- For AMD/ROCm/HIP support, use:
+- Once the script has completed successfully, follow the instructions given at the end of its
+  output. Note that the pre-built arch files provided by the toolchain are for the GNU compiler,
+  users must adapt them for other compilers. It is possible to use the provided [arch files](./arch)
+  as guidance.
+
+There are [arch files](./arch) for a few specific platforms (e.g.
+[Linux-gnu-x86_64](./arch/Linux-gnu-x86_64.psmp),
+[Linux-intel-x86_64](./arch/Linux-intel-x86_64.psmp)) which include a toolchain build. Sourcing such
+an arch file in the cp2k folder launches a toolchain build, e.g.
+
+```
+source ./arch/Linux-gnu-x86_64.psmp
+```
+
+After a successful toolchain build, run one of the suggested `make` commands
+
+```
+make -j ARCH=Linux-gnu-x86_64 VERSION=psmp
+```
+
+Check also the corresponding [HowTos](https://www.cp2k.org/howto/) for
+[Apple M1 (macOS)](https://www.cp2k.org/howto:compile_on_macos/) and
+[Cray XC40/50 (Piz Daint, CSCS)](https://www.cp2k.org/howto:compile_on_cray_cscs/).
+
+Sub-points here discuss prerequisites needed to build CP2K. Copies of the recommended versions of
+3rd party software can be downloaded from <https://www.cp2k.org/static/downloads/>.
+
+Generally, CP2K supports only one version for each of its dependencies. These are defined by the
+[toolchain scripts](./tools/toolchain/scripts/). Other versions might work too, but we don't test
+them. So, your mileage may vary.
+
+### 2a. GNU make (required, build system)
+
+GNU make should be on your system (gmake or make on linux) and used for the build, go to
+<https://www.gnu.org/software/make/make.html> download from <https://ftp.gnu.org/pub/gnu/make/>.
+
+### 2b. Python (required, build system)
+
+Python 3.5+ is needed to run the dependency generator. On most system Python is already installed.
+For more information visit: <https://www.python.org>
+
+### 2c. Fortran and C Compiler (required, build system)
+
+A Fortran 2008 compiler and matching C99 compiler should be installed on your system. We have good
+experience with gcc/gfortran (gcc >=4.6 works, later version recommended). Be aware that some
+compilers have bugs that might cause them to fail (internal compiler errors, segfaults) or, worse,
+yield a mis-compiled CP2K. Report bugs to compiler vendors; they (and we) have an interest in fixing
+them. A list of tested compiler can be found [here](https://www.cp2k.org/dev:compiler_support).
+Always run a `make -j test` (See point 5.) after compilation to identify these problems.
+
+### 2d. BLAS and LAPACK (required, base functionality)
+
+BLAS and LAPACK should be installed. Using vendor-provided libraries can make a very significant
+difference (up to 100%, e.g., ACML, MKL, ESSL), not all optimized libraries are bug free. Use the
+latest versions available, use the interfaces matching your compiler, and download all patches!
+
+- The canonical BLAS and LAPACK can be obtained from the Netlib repository:
+  - <http://www.netlib.org/blas/>
+  - <http://www.netlib.org/lapack/> and see also
+  - <http://www.netlib.org/lapack-dev/>
+- Open fast alternatives, include:
+  - <http://www.openblas.net>
+  - <http://math-atlas.sourceforge.net>
+  - <https://www.tacc.utexas.edu/research-development/tacc-software/gotoblas2>
+
+Please note that the BLAS/LAPACK implementation used by CP2K needs to be thread-safe (OpenMP).
+Examples are the sequential variant of the Intel MKL, the Cray libsci, the OpenBLAS OpenMP variant
+and the reference BLAS/LAPACK packages. If compiling with MKL, users must define `-D__MKL` to ensure
+the code is thread-safe. MKL with multiple OpenMP threads in CP2K requires that CP2K was compiled
+with the Intel compiler. If the `cpp` precompiler is used in a separate precompilation step in
+combination with the Intel Fortran compiler, `-D__INTEL_COMPILER` must be added explicitly (the
+Intel compiler sets `__INTEL_COMPILER` otherwise automatically).
+
+On the Mac, BLAS and LAPACK may be provided by Apple's Accelerate framework. If using this
+framework, `-D__ACCELERATE` must be defined to account for some interface incompatibilities between
+Accelerate and reference BLAS/LAPACK.
+
+When building on/for Windows using the Minimalist GNU for Windows (MinGW) environment, you must set
+`-D__MINGW`, `-D__NO_STATM_ACCESS` and `-D__NO_SOCKETS` to avoid undefined references during
+linking, respectively errors while printing the statistics.
+
+### 2e. MPI and ScaLAPACK (optional, required for MPI parallel builds)
+
+MPI (version 3) and SCALAPACK are needed for parallel code. (Use the latest versions available and
+download all patches!).
+
+:warning: Note that your MPI installation must match the used Fortran compiler. If your computing
+platform does not provide MPI, there are several freely available alternatives:
+
+- MPICH2 MPI: <http://www-unix.mcs.anl.gov/mpi/mpich/> (may require `-fallow-argument-mismatch` when
+  building with GCC 10)
+- OpenMPI MPI: <http://www.open-mpi.org/>
+- ScaLAPACK:
+  - <http://www.netlib.org/scalapack/>
+  - <http://www.netlib.org/lapack-dev/>
+  - ScaLAPACK can be part of ACML or cluster MKL. These libraries are recommended if available.
+  - Recently a [ScaLAPACK installer](http://www.netlib.org/scalapack/scalapack_installer.tgz) has
+    been added that simplifies the installation.
+
+CP2K assumes that the MPI library implements MPI version 3. Older versions of MPI (e.g., MPI 2.0)
+are not supported and the old flag `-D__MPI_VERSION` in the arch file will be ignored. CP2K can make
+use of the mpi_f08 module. If its use is requested, set the flag `-D__MPI_F08`.
+
+### 2f. FFTW (optional, improved performance of FFTs)
+
+FFTW can be used to improve FFT speed on a wide range of architectures. It is strongly recommended
+to install and use FFTW3. The current version of CP2K works with FFTW 3.X (use `-D__FFTW3`). It can
+be downloaded from <http://www.fftw.org>
+
+FFTW is also provided by MKL. Use `-D__FFTW3_MKL` to use the correct import path.
+
+:warning: Note that FFTW must know the Fortran compiler you will use in order to install properly
+(e.g., `export F77=gfortran` before configure if you intend to use gfortran).
+
+:warning: Note that on machines and compilers which support SSE you can configure FFTW3 with
+`--enable-sse2`. Compilers/systems that do not align memory (NAG f95, Intel IA32/gfortran) should
+either not use `--enable-sse2` or otherwise set the define `-D__FFTW3_UNALIGNED` in the arch file.
+Since CP2K is OpenMP parallelized, the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is
+required.
+
+### 2g. LIBINT (optional, enables methods including HF exchange)
+
+- Hartree-Fock exchange (optional, use `-D__LIBINT`) requires the LIBINT package to be installed.
+- Recommended way to build LIBINT: Download a CP2K-configured LIBINT library from
+  [libint-cp2k](https://github.com/cp2k/libint-cp2k). Build and install LIBINT by following the
+  instructions provided there. Note that using a library configured for higher maximum angular
+  momentum will increase build time and binary size of CP2K executable (assuming static linking).
+- CP2K is not hardwired to these provided libraries and any other LIBINT library (version >= 2.5.0)
+  should be compatible as long as it was compiled with `--enable-eri=1` and default ordering.
+- Avoid debugging information (`-g` flag) for compiling LIBINT since this will increase library size
+  by a large factor.
+- In the arch file of CP2K: add `-D__LIBINT` to the `DFLAGS`. Add
+  `-L$(LIBINT_DIR)/lib -lint2 -lstdc++` to `LIBS` and `-I$(LIBINT_DIR)/include` to `FCFLAGS`.
+  `lstdc++` is needed if you use the GNU C++ compiler.
+- Libint 1 is no longer supported and the previously needed flags `-D__LIBINT_MAX_AM` and
+  `-D__LIBDERIV_MAX_AM1` are ignored.
+- `-D__MAX_CONTR=4` (default=2) can be used to compile efficient contraction kernels up to l=4, but
+  the build time will increase accordingly.
+
+### 2h. LIBXSMM (optional, improved performance for matrix multiplication)
+
+- A library for matrix operations and deep learning primitives: <https://github.com/hfp/libxsmm/>.
+- Add `-D__LIBXSMM` to enable it, with suitable include and library paths, e.g.,
+  `FCFLAGS += -I${LIBXSMM_DIR}/include -D__LIBXSMM` and
+  `LIBS += -L${LIBXSMM_DIR}/lib -lxsmmf -lxsmm -ldl`
+- LIBSMM is not used if LIBXSMM is enabled.
+
+### 2i. CUDA (optional, improved performance on GPU systems)
+
+- Specify OFFLOAD_CC (e.g., `OFFLOAD_CC = nvcc`) and OFFLOAD_FLAGS (e.g.,
+  `OFFLOAD_FLAGS = -O3 -g -w --std=c++11`) variables. Remember to include the support for the C++11
+  standard.
+- Use `-D__OFFLOAD_CUDA` to generally enable support for Nvidia GPUs
+- Use the `-D__DBCSR_ACC` and `OFFLOAD_TARGET = cuda` to enable accelerator support for matrix
+  multiplications.
+- Add `-lstdc++ -lcudart -lnvrtc -lcuda -lcublas` to LIBS.
+- Specify the GPU type (e.g., `GPUVER = P100`), possible values are K20X, K40, K80, P100, V100,
+  A100, H100, A40.
+- Specify the C++ compiler (e.g., `CXX = g++`) and the CXXFLAGS to support the C++11 standard.
+- CUFFT 7.0 has a known bug and is therefore disabled by default. NVIDIA's webpage list a patch (an
+  upgraded version cufft i.e. >= 7.0.35) - use this together with `-D__HAS_PATCHED_CUFFT_70`.
+- Use `-D__OFFLOAD_PROFILING` to turn on Nvidia Tools Extensions. It requires to link
+  `-lnvToolsExt`.
+- Link to a BLAS/ScaLAPACK library that accelerates large DGEMMs (e.g., libsci_acc)
+- Use `-D__NO_OFFLOAD_GRID` to disable the GPU backend of the grid library.
+- Use `-D__NO_OFFLOAD_DBM` to disable the GPU backend of the sparse tensor library.
+- Use `-D__NO_OFFLOAD_PW` to disable the GPU backend of FFTs and associated gather/scatter
+  operations.
+
+### 2j. LIBXC (optional, wider choice of xc functionals)
+
+- The version 5.1.0 (or later) of LIBXC can be downloaded from
+  <https://www.tddft.org/programs/libxc>
+- CP2K does not make use of fourth derivates such that LIBXC may be configured with './configure
+  --disable-lxc \<other LIBXC configuration flags>'.
+- During the installation, the directories `$(LIBXC_DIR)/lib` and `$(LIBXC_DIR)/include` are
+  created.
+- Add `-D__LIBXC` to DFLAGS, `-I$(LIBXC_DIR)/include` to FCFLAGS and
+  `-L$(LIBXC_DIR)/lib -lxcf03 -lxc` to LIBS.
+- :warning: Note that the deprecated flags `-D__LIBXC2` and `-D__LIBXC3` are ignored.
+
+### 2k. ELPA (optional, improved performance for diagonalization)
+
+Library ELPA for the solution of the eigenvalue problem
+
+- ELPA replaces the ScaLAPACK `SYEVD` to improve the performance of the diagonalization
+- A version of ELPA can be downloaded from <http://elpa.rzg.mpg.de/software>.
+- During the installation the `libelpa_openmp.a` is created.
+- Minimal supported version of ELPA is 2018.05.001.
+- Add `-D__ELPA` to `DFLAGS`
+- Add `-D__ELPA_NVIDIA_GPU`, `-D__ELPA_AMD_GPU`, or `-D__ELPA_INTEL_GPU` to `DFLAGS` to enable GPU
+  support for the respective vendor.
+- Add `-I$(ELPA_INCLUDE_DIR)/modules` to `FCFLAGS`
+- Add `-I$(ELPA_INCLUDE_DIR)/elpa` to `FCFLAGS`
+- Add `-L$(ELPA_DIR)` to `LDFLAGS`
+- Add `-lelpa` to `LIBS`
+- For specific architectures it can be better to install specifically optimized kernels (see BG)
+  and/or employ a higher optimization level to compile it.
+
+### 2l. cuSOLVERMp (experimental, improved performance for diagonalization on Nvidia GPUs)
+
+NVIDIA cuSOLVERMp is a high-performance, distributed-memory, GPU-accelerated library that provides
+tools for the solution of dense linear systems and eigenvalue problems.
+
+- cuSOLVERMp replaces the ScaLAPACK `SYEVD` to improve the performance of the diagonalization
+- A version of cuSOLVERMp can be downloaded from <https://docs.nvidia.com/hpc-sdk/cusolvermp>.
+- Add `-D__CUSOLVERMP` to `DFLAGS`
+- Add `-lcusolverMp -lcusolver -lcal -lnvidia-ml` to `LIBS`
+
+### 2m. DLA-Future (optional, experimental, improved performance for diagonalization on Nvidia and AMD GPUs)
+
+[DLA-Future](https://github.com/eth-cscs/DLA-Future) is a high-performance, distributed-memory,
+GPU-accelerated library that provides tools for the solution of eigenvalue problems, based on the
+[pika](https://pikacpp.org/) runtime.
+
+- DLA-Future replaces the ScaLAPACK `SYEVD` to improve performance of the diagonalization
+- DLA-Future is available at <https://github.com/eth-cscs/DLA-Future>
+- DLA-Future is available via the [Spack](https://packages.spack.io/package.html?name=dla-future)
+  package manager
+- `-D__DLAF` is defined by CMake when `-DCP2K_USE_DLAF=ON`
+
+### 2n. PEXSI (optional, low scaling SCF method)
+
+The Pole EXpansion and Selected Inversion (PEXSI) method requires the PEXSI library and two
+dependencies (ParMETIS or PT-Scotch and SuperLU_DIST).
+
+- Download PEXSI (www.pexsi.org) and install it and its dependencies by following its README.md.
+- PEXSI versions 0.10.x have been tested with CP2K. Older versions are not supported.
+- PEXSI needs to be built with `make finstall`.
+
+In the arch file of CP2K:
+
+- Add `-lpexsi_${SUFFIX} -llapack -lblas -lsuperlu_dist_3.3 -lparmetis -lmetis`, and their paths
+  (with `-L$(LIB_DIR)`) to LIBS.
+- It is important that a copy of LAPACK and BLAS is placed before and after these libraries (replace
+  `-llapack` and `-lblas` with the optimized versions as needed).
+- In order to link in PT-Scotch instead of ParMETIS replace `-lparmetis -lmetis` with:
+  `-lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr`
+- Add `-I$(PEXSI_DIR)/fortran/` to FCFLAGS.
+- Add `-D__LIBPEXSI` to DFLAGS.
+
+Below are some additional hints that may help in the compilation process:
+
+- For building PT-Scotch, the flag `-DSCOTCH_METIS_PREFIX` in `Makefile.inc` must not be set and the
+  flag `-DSCOTCH_PTHREAD` must be removed.
+- For building SuperLU_DIST with PT-Scotch, you must set the following in `make.inc`:
 
 ```shell
-./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system  --enable-hip
+METISLIB = -lscotchmetis -lscotch -lscotcherr
+PARMETISLIB = -lptscotchparmetis -lptscotch -lptscotcherr
 ```
 
-- Build and install CP2K with prepared toolchain environment:
+### 2o. QUIP (optional, wider range of interaction potentials)
 
-```shell
-./build_cp2k.sh
-```
+QUIP - QUantum mechanics and Interatomic Potentials Support for QUIP can be enabled via the flag
+`-D__QUIP`.
 
-It is also available to make installed program and dependencies outside the source tree:
+For more information see <http://www.libatoms.org>.
 
-```shell
-./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain
-./build_cp2k.sh --prefix /opt/cp2k
-```
+### 2p. PLUMED (optional, enables various enhanced sampling methods)
+
+CP2K can be compiled with PLUMED 2.x (`-D__PLUMED2`).
+
+See <https://cp2k.org/howto:install_with_plumed> for full instructions.
+
+### 2q. spglib (optional, crystal symmetries tools)
+
+A library for finding and handling crystal symmetries
+
+- The spglib can be downloaded from <https://github.com/atztogo/spglib>
+- For building CP2K with the spglib add `-D__SPGLIB` to DFLAGS
+
+### 2r. SIRIUS (optional, plane wave calculations)
+
+SIRIUS is a domain specific library for electronic structure calculations.
+
+- The code is available at <https://github.com/electronic-structure/SIRIUS>
+- For building CP2K with SIRIUS add `-D__SIRIUS` to DFLAGS.
+- Add `-D__LIBVDWXC` if support is activated in SIRIUS.
+- See <https://electronic-structure.github.io/SIRIUS-doc/> for more information.
+
+### 2s. FPGA (optional, plane wave FFT calculations)
+
+- Use `-D__PW_FPGA` to enable FPGA support for PW (fft) calculations. Currently tested only for
+  Intel Stratix 10 and Arria 10 GX1150 FPGAs.
+- Supports single precision and double precision fft calculations with the use of dedicated APIs.
+- Double precision is the default API chosen when set using the `-D__PW_FPGA` flag.
+- Single precision can be set using an additional `-D__PW_FPGA_SP` flag along with the `-D__PW_FPGA`
+  flag.
+- Kernel code must be synthesized separately and copied to a specific location.
+- See <https://github.com/pc2/fft3d-fpga/> for the kernel code and instructions for synthesis.
+- Read `src/pw/fpga/README.md` for information on the specific location to copy the binaries to.
+- Currently supported FFT3d sizes - 16^3, 32^3, 64^3.
+- Include aocl compile flags and `-D__PW_FPGA -D__PW_FPGA_SP` to `CFLAGS`, aocl linker flags to
+  `LDFLAGS` and aocl libs to `LIBS`.
+- When building FPGA and OFFLOAD together then `-D__NO_OFFLOAD_PW` must be used.
+
+### 2t. COSMA (Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm)
+
+- COSMA is an alternative for the pdgemm routine included in ScaLAPACK. The library supports both
+  CPU and GPUs.
+- Add `-D__COSMA` to the DFLAGS to enable support for COSMA.
+- See <https://github.com/eth-cscs/COSMA> for more information.
+
+### 2u. LibVori (Voronoi Integration for Electrostatic Properties from Electron Density)
+
+- LibVori is a library which enables the calculation of electrostatic properties (charge, dipole
+  vector, quadrupole tensor, etc.) via integration of the total electron density in the Voronoi cell
+  of each atom.
+- Add `-D__LIBVORI` to the DFLAGS to enable support for LibVori.
+- See <https://brehm-research.de/libvori> for more information.
+- LibVori also enables support for the BQB file format for compressed trajectories, please see
+  <https://brehm-research.de/bqb> for more information as well as the `bqbtool` to inspect BQB
+  files.
+
+### 2v. Torch (Machine Learning Framework needed for NequIP)
+
+- The C++ API of PyTorch can be downloaded from https://pytorch.org/get-started/locally/.
+- Add `-D__LIBTORCH` to the DFLAGS to enable support for libtorch.
+
+### 2w. ROCM/HIP (Support for AMD GPU)
+
+The code for the HIP based grid backend was developed and tested on Mi100 but should work out of the
+box on Nvidia hardware as well.
+
+- Use `-D__OFFLOAD_HIP` to generally enable support for AMD GPUs
+- Use `-D__NO_OFFLOAD_GRID` to disable the GPU backend of the grid library.
+- Use `-D__NO_OFFLOAD_DBM` to disable the GPU backend of the sparse tensor library.
+- Use `-D__NO_OFFLOAD_PW` to disable the GPU backend of FFTs and associated gather/scatter
+  operations.
+- Add `-D__OFFLOAD_UNIFIED_MEMORY` to enable unified memory support (experimental and only supports
+  Mi250X and above)
+- Add `GPUVER=Mi50, Mi60, Mi100, Mi250`
+- Add `OFFLOAD_CC = hipcc`
+- Add `-lamdhip64` to the `LIBS` variable
+- Add
+  `OFFLOAD_FLAGS = '-munsafe-fp-atomics -fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2 --offload-arch=gfx908 --rocm-path=$(ROCM_PATH)'`
+  where `ROCM_PATH` is the path where the rocm sdk resides. Architectures Mi300(A,X) (gfx1103),
+  Mi250 (gfx90a), Mi100 (gfx908), Mi50 (gfx906) the hip backend for the grid library supports nvidia
+  hardware as well. It uses the same code and can be used to validate the backend in case of access
+  to Nvidia hardware only. To get the compilation working, follow the steps above and set the
+  `OFFLOAD_FLAGS` with right `nvcc` parameters (see the cuda section of this document). The
+  environment variable `HIP_PLATFORM` should be set to `HIP_PLATFORM=nvidia` to indicate to hipcc to
+  use the nvcc compiler instead.
+- Specify the C++ compiler (e.g., `CXX = g++`). Remember to set the CXXFLAGS flags to support C++11
+  standard and OpenMP.
+- When the HIP backend is enabled for DBCSR using `-D__DBCSR_ACC`, then add `-D__HIP_PLATFORM_AMD__`
+  to `CXXFLAGS` and set `OFFLOAD_TARGET = hip`.
+- Use `-D__OFFLOAD_PROFILING` to turn on the AMD ROC TX and Tracer libray. It requires to link
+  `-lroctx64 -lroctracer64`.
+
+### 2x. OpenCL Devices
+
+OpenCL devices are currently supported for DBCSR and DBM/DBT, and can cover GPUs and other devices.
+Kernels can be automatically tuned.
+
+Note: the OpenCL backend uses some functionality from LIBXSMM (dependency). CP2K's offload-library
+serving DBM/DBT and other libraries depends on DBCSR's OpenCL backend.
+
+- Installing OpenCL and preparing the runtime environment
+  - Installing an OpenCL runtime depends on the operating system and the device vendor. Debian for
+    instance brings two packages called `opencl-headers` and `ocl-icd-opencl-dev` which can be
+    present in addition to a vendor-specific installation. The OpenCL header files are only
+    necessary if CP2K/DBCSR is compiled from source. Please note, some implementations ship with
+    outdated OpenCL headers which can prevent using latest features (if an application discovers
+    such features only at compile-time). When building from source, for instance `libOpenCL.so` is
+    sufficient at link-time (ICD loader). However, an Installable Client Driver (ICD) is finally
+    necessary at runtime.
+  - Nvidia CUDA, AMD HIP, and Intel OneAPI are fully equipped with an OpenCL runtime (if
+    `opencl-headers` package is not installed, CPATH can be needed to point into the former
+    installation, similarly `LIBRARY_PATH` for finding `libOpenCL.so` at link-time). Installing a
+    minimal or stand-alone OpenCL is also possible, e.g., following the instructions for Debian (or
+    Ubuntu) as given for every [release](https://github.com/intel/compute-runtime/releases) of the
+    [Intel Compute Runtime](https://github.com/intel/compute-runtime).
+  - The environment variable `ACC_OPENCL_VERBOSE` prints information at runtime of CP2K about
+    kernels generated (`ACC_OPENCL_VERBOSE=2`) or executed (`ACC_OPENCL_VERBOSE=3`) which can be
+    used to check an installation.
+- Building CP2K with OpenCL-based DBCSR
+  - CP2K's toolchain supports `--enable-opencl` to select DBCSR's OpenCL backend. This can be
+    combined with `--enable-cuda` (`--gpu-ver` is then imposed) to use a GPU for CP2K's GRID and PW
+    components (no OpenCL support yet) with DBM's CUDA implementation to be preferred.
+  - For manually writing an ARCH-file, add `-D__OPENCL` and `-D__DBCSR_ACC` to `CFLAGS` and add
+    `-lOpenCL` to the `LIBS` variable, i.e., `OFFLOAD_CC` and `OFFLOAD_FLAGS` can duplicate `CC` and
+    `CFLAGS` (no special offload compiler needed). Please also set `OFFLOAD_TARGET = opencl` to
+    enable the OpenCL backend in DBCSR. For OpenCL, it is not necessary to specify a GPU version
+    (e.g., `GPUVER = V100` would map/limit to
+    `exts/dbcsr/src/acc/opencl/smm/params/tune_multiply_V100.csv`). In fact, `GPUVER` limits tuned
+    parameters to the specified GPU, whereas by default all tuned parameters are embedded
+    (`exts/dbcsr/src/acc/opencl/smm/params/*.csv`) and applied at runtime. If auto-tuned parameters
+    are not available for DBCSR, well-chosen defaults will be used to populate kernels at runtime.
+  - Auto-tuned parameters are embedded into the binary, i.e., CP2K does not rely on a hard-coded
+    location. Setting `OPENCL_LIBSMM_SMM_PARAMS=/path/to/csv-file` environment variable can supply
+    parameters for an already built application, or `OPENCL_LIBSMM_SMM_PARAMS=0` can disable using
+    tuned parameters. Refer to <https://cp2k.github.io/dbcsr/> on how to tune kernels (parameters).
+- Building CP2K with OpenCL-based DBM library
+  - For manually writing an ARCH-file, add `-D__OFFLOAD_OPENCL` to `CFLAGS` in addition to following
+    above instructions for "Building CP2K with OpenCL-based DBCSR". An additional Makefile rule can
+    be necessary to transform OpenCL code into a ressource header file.
+
+### 2y. matrix-matrix multiplication offloading on GPU using SPLA
+
+The SPLA library is a hard dependency of SIRIUS but can also be used as a standalone library. It
+provides a generic interface to the blas gemm family with offloading on GPU. Offloading supports
+both CUDA and ROCM.
+
+To make the functionality available, add the flag `-D__SPLA -D__OFFLOAD_GEMM` to the `DFLAGS`
+variable and compile SPLA with Fortran interface and GPU support. Please note that only the
+functions replacing the dgemm calls with `offload_dgemm` will eventually be offloaded to the GPU.
+The SPLA library has internal criteria to decide if it is worth to do the operation on GPU or not.
+Calls to `offload_dgemm` also accept pointers on GPU or a combination of them.
+
+### 2y. libgrpp (optional, enables calculations with ECPs)
+
+- libgrpp is a library for the calculation of integrals with GTOs and ECPs
+- The libgrpp library can be found under <https://github.com/aoleynichenko/libgrpp>
+- During the installation, the directories `$(LIBGRPP_DIR)/lib` and `$(LIBGRPP_DIR)/include` are
+  created.
+- Add `-D__LIBGRPP` to DFLAGS, `-I$(LIBGRPP_DIR)/include` to FCFLAGS and
+  `-L$(LIBGRPP_DIR)/lib -llibgrpp` to LIBS
+
+<!---
+### 2y. LibMaxwell (External Maxwell Solver)
+
+- LibMaxwell is a library to solve the time-dependent Maxwell equations
+  and use the resulting electric field in MD runs or real-time propagation.
+- Add `-D__LIBMAXWELL` to DFLAGS to enable support for LibMaxwell.
+- See <https://brehm-research.de> for more information.
+-->
+
+### 2y. DeePMD-kit (optional, wider range of interaction potentials)
+
+DeePMD-kit - Deep Potential Molecular Dyanmics. Support for DeePMD-kit can be enabled via the flag
+`-D__DEEPMD`.
+
+- DeePMD-kit C interface can be downloaded from
+  <https://docs.deepmodeling.com/projects/deepmd/en/master/install/install-from-c-library.html>
+- For more information see <https://github.com/deepmodeling/deepmd-kit.git>.
+
+### 2z. DFTD4 (optional, dispersion correction)
+
+- dftd4 - Generally Applicable Atomic-Charge Dependent London Dispersion Correction.
+- For more information see <https://github.com/dftd4/dftd4>
+- Add `-D__DFTD4` to DFLAGS, `-ldftd4 -lmstore -lmulticharge -lmctc-lib` to LIBS and
+  `-I'${DFTD4_DFTD4}/../..' -I'${DFTD4_DFTD4}' -I'${DFTD4_MCTC}'` to CFLAGS
 
 ## 3. Compile
 
-This section has been moved to the
-[manual](https://manual.cp2k.org/trunk/getting-started/build-from-source.html).
+### 3a. ARCH files
+
+The location of compiler and libraries needs to be specified. Examples for several common
+architectures can be found in [arch folder](./arch/). The names of these files match
+`architecture.version` e.g., [Linux-x86-64-gfortran.sopt](./arch/Linux-x86-64-gfortran.sopt).
+Alternatively, <https://dashboard.cp2k.org> provides sample arch files as part of the testing
+reports (click on the status field, search for 'ARCH-file').
+
+Conventionally, there are six versions:
+
+| Acronym | Meaning                          |
+| ------- | -------------------------------- |
+| sdbg    | OpenMP + debug settings          |
+| sopt    | OpenMP + OMP_NUM_THREADS=1       |
+| ssmp    | OpenMP                           |
+| pdbg    | MPI + OpenMP + debug settings    |
+| popt    | MPI + OpenMP + OMP_NUM_THREADS=1 |
+| psmp    | MPI + OpenMP                     |
+
+You'll need to modify one of these files to match your system's settings.
+
+You can now build CP2K using these settings (where -j N allows for a parallel build using N
+processes):
+
+```shell
+make -j N ARCH=architecture VERSION=version
+```
+
+e.g.
+
+```shell
+make -j N ARCH=Linux-x86-64-gfortran VERSION=sopt
+```
+
+as a short-cut, you can build several version of the code at once
+
+```shell
+make -j N ARCH=Linux-x86-64-gfortran VERSION="sopt popt ssmp psmp"
+```
+
+An executable should appear in the `./exe/` folder.
+
+All compiled files, libraries, executables, etc. of all architectures and versions can be removed
+with
+
+```shell
+make distclean
+```
+
+To remove only objects and mod files (i.e., keep exe) for a given ARCH/VERSION use, e.g.,
+
+```shell
+make ARCH=Linux-x86-64-gfortran VERSION=sopt clean
+```
+
+to remove everything for a given ARCH/VERSION use, e.g.,
+
+```shell
+make ARCH=Linux-x86-64-gfortran VERSION=sopt realclean
+```
+
+### 3b. Compilation Flags
+
+The following flags should be present (or not) in the arch file, partially depending on installed
+libraries (see 2.)
+
+- `-D__parallel` builds an MPI parallel CP2K binary (implies the use and thus the availabiltity of
+  the ScaLAPACK/BLACS libraries)
+- `-D__LIBINT` use LIBINT (needed for HF exchange)
+- `-D__LIBXC` use LIBXC
+- `-D__LIBGRPP` use libgrpp (for calculations with ECPs)
+- `-D__ELPA` use ELPA in place of SYEVD to solve the eigenvalue problem
+- `-D__FFTW3` FFTW version 3 is recommended
+- `-D__MKL` link the MKL library for linear algebra and/or FFT
+- `-D__GRID_CORE=X` (with X=1..6) specific optimized core routines can be selected. Reasonable
+  defaults are [provided](./src/grid/collocate_fast.f90) but trial-and-error might yield (a small
+  ~10%) speedup.
+- `-D__PILAENV_BLOCKSIZE`: can be used to specify the blocksize (e.g.,
+  `-D__PILAENV_BLOCKSIZE=1024`), which is a hack to overwrite (if the linker allows this) the
+  PILAENV function provided by ScaLAPACK. This can lead to much improved PDGEMM performance. The
+  optimal value depends on hardware (GPU?) and precise problem. Alternatively, Cray provides an
+  environment variable to this effect (e.g., `export LIBSCI_ACC_PILAENV=4000`)
+- `-D__STATM_RESIDENT` or `-D__STATM_TOTAL` toggles memory usage reporting between resident memory
+  and total memory
+- `-D__CRAY_PM_ACCEL_ENERGY` or `-D__CRAY_PM_ENERGY` switch on energy profiling on Cray systems
+- `-D__NO_ABORT` to avoid calling abort, but STOP instead (useful for coverage testing, and to avoid
+  core dumps on some systems)
+- `-D__HDF5` enables hdf5 support. This is a hard dependency for SIRIUS, but can also be used by
+  itself to allow read/write functionalities of QCSchema files in the active space module.
+
+Features useful to deal with legacy systems
+
+- `-D__NO_MPI_THREAD_SUPPORT_CHECK` - Workaround for MPI libraries that do not declare they are
+  thread safe (serialized).
+- `-D__NO_SOCKETS` disables the socket interface in case of troubles compiling on systems that do
+  not support POSIX sockets.
+- `-D__HAS_IEEE_EXCEPTIONS` disables trapping temporarily for libraries like ScaLAPACK.
+- The Makefile automatically compiles in the path to the data directory via the flag `-D__DATA_DIR`.
+  If you want to compile in a different path, set the variable `DATA_DIR` in your arch-file.
+- `-D__NO_STATM_ACCESS` - Do not try to read from /proc/self/statm to get memory usage information.
+  This is otherwise attempted on several. Linux-based architectures or using with the NAG, gfortran,
+  compilers.
+- `-D__CHECK_DIAG` Debug option which activates an orthonormality check of the eigenvectors
+  calculated by the selected eigensolver
+
+### 3c. Building CP2K as a library
+
+You can build CP2K for use as a library by adding `libcp2k` as an option to your `make` command,
+e.g.
+
+```shell
+make -j N ARCH=Linux-x86-64-gfortran VERSION=sopt libcp2k
+```
+
+This will create `libcp2k.a` in the relevant subdirectory of `./lib/`. You will need to add this
+subdirectory to the library search path of your compiler (typically via the `LD_LIBRARY_PATH`
+environment variable or the `-L` option to your compiler) and link to the library itself with
+`-lcp2k`.
+
+In order to use the functions in the library you will also require the `libcp2k.h` header file. This
+can be found in `./src/start/` directory. You should add this directory to the header search path of
+your compiler (typically via the `CPATH` environment variable or the `-I` option to your compiler).
+
+For Fortran users, you will require the module interface file (`.mod` file) for every MODULE
+encountered in the source. These are compiler specific and are to be found in the subdirectory of
+`./obj/` that corresponds to your build, e.g.,
+
+```shell
+./obj/Linux-x86-64-gfortran/sopt/
+```
+
+In order for your compiler to find these, you will need to indicate their location to the compiler
+as is done for header files (typically via the `CPATH` environment variable or the `-I` option to
+your compiler).
 
 ## 4. If it doesn't work
 
-If things fail, take a break... go back to step 2.
+If things fail, take a break... go back to 2a (or skip to step 6).
 
 ## 5. Regtesting
 
@@ -98,7 +626,7 @@ If compilation works fine, it is recommended to test the generated binary, to ex
 libraries, or miscompilations, etc.
 
 ```shell
-./tests/do_regtest.py ./build/bin/ ${VERSION}
+make -j ARCH=... VERSION=... test
 ```
 
 should work if you can locally execute CP2K without the need for, e.g., batch submission.
@@ -114,7 +642,7 @@ In any case please tell us your comments, praise, criticism, thanks, etc. see
 ## 7. Manual
 
 A reference manual of CP2K can be found on the web: <https://manual.cp2k.org> or can be generated
-using the cp2k binary, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
+using the cp2k executable, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
 
 ## 8. Happy computing
 

Makefile

@@ -0,0 +1,571 @@
+#
+# make -j 16 ssmp psmp
+#
+# will now perform a parallel build of 4 cp2k executables
+#
+SHELL = /bin/sh
+#
+# the home dir is taken from the current directory.
+ifeq ($(CP2KHOME),)
+CP2KHOME     := $(abspath $(shell pwd))
+export CP2KHOME
+endif
+
+ARCH         := local
+export VERSION=ssmp
+
+MAKEFILE     := $(CP2KHOME)/Makefile
+ARCHDIR      := $(CP2KHOME)/arch
+DATA_DIR     := $(CP2KHOME)/data
+MAINEXEDIR   := $(CP2KHOME)/exe
+MAINLIBDIR   := $(CP2KHOME)/lib
+MAINOBJDIR   := $(CP2KHOME)/obj
+MAINTSTDIR   := $(CP2KHOME)/regtesting
+PRECOMMITDIR := $(CP2KHOME)/obj/precommit
+PRETTYOBJDIR := $(CP2KHOME)/obj/prettified
+DOXIFYOBJDIR := $(CP2KHOME)/obj/doxified
+TOOLSRC      := $(CP2KHOME)/tools
+SRCDIR       := $(CP2KHOME)/src
+EXEDIR       := $(MAINEXEDIR)/$(ARCH)
+REVISION     := $(shell $(CP2KHOME)/tools/build_utils/get_revision_number $(SRCDIR))
+
+EXTSDIR      := exts
+EXTSHOME     := $(CP2KHOME)/$(EXTSDIR)
+EXTSPACKAGES := $(shell cd $(EXTSHOME) ; find * -maxdepth 0 -type d | grep -v build_ )
+
+PYTHON       := /usr/bin/env python3
+
+# Common Targets ============================================================
+default_target: all
+
+# Discover programs =========================================================
+ifeq ($(ALL_EXE_FILES),)
+export ALL_EXE_FILES := $(sort $(shell $(TOOLSRC)/build_utils/discover_programs.py $(SRCDIR)))
+endif
+EXE_NAMES := $(basename $(notdir $(ALL_EXE_FILES)))
+
+# Once we are down to a single version ======================================
+# this only happens on stage 3 and 4
+ifneq ($(ONEVERSION),)
+MODDEPS = "lower"
+include $(ARCHDIR)/$(ARCH).$(ONEVERSION)
+LIBDIR  := $(MAINLIBDIR)/$(ARCH)/$(ONEVERSION)
+PKGCONFIGDIR  := $(LIBDIR)/pkgconfig
+PKGCONFIG  := $(PKGCONFIGDIR)/libcp2k.pc
+LIBEXTSDIR := $(LIBDIR)/$(EXTSDIR)
+OBJDIR  := $(MAINOBJDIR)/$(ARCH)/$(ONEVERSION)
+OBJEXTSDIR := $(OBJDIR)/$(EXTSDIR)
+OBJEXTSINCL := $(foreach dir,$(EXTSPACKAGES),-I'$(OBJEXTSDIR)/$(dir)')
+TSTDIR     := $(MAINTSTDIR)/$(ARCH)/$(ONEVERSION)
+ifneq ($(LD_SHARED),)
+	ARCHIVE_EXT := .so
+else
+	ARCHIVE_EXT := .a
+endif
+include $(EXTSHOME)/Makefile.inc
+endif
+
+# Declare PHONY targets =====================================================
+.PHONY: $(VERSION) $(EXE_NAMES) \
+        dirs makedep default_target all \
+        toolversions exts extversions extclean \
+        libcp2k cp2k_shell pkgconfig python-bindings \
+        pre-commit pre-commit-clean \
+        pretty precommit precommitclean doxygenclean doxygen \
+        fpretty fprettyclean \
+        doxify doxifyclean \
+        install clean realclean distclean help \
+        test testbg testclean \
+        data \
+        $(EXTSPACKAGES)
+
+# Discover files and directories ============================================
+#
+# File type is derived from name. Only the following extensions are supported:
+#   .F    ->  Fortran
+#   .c    ->  C
+#   .h    ->  C header
+#   .cu   ->  CUDA or HIP kernel
+
+ALL_SRC_DIRS := $(shell find $(SRCDIR) -type d | awk '{printf("%s:",$$1)}')
+ALL_PKG_FILES  = $(shell find $(SRCDIR) -name "PACKAGE")
+OBJ_SRC_FILES  = $(shell cd $(SRCDIR); find . -name "*.F")
+OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name "*.c")
+
+ifneq ($(filter nvcc hipcc, $(notdir $(OFFLOAD_CC))),)
+OBJ_SRC_FILES += $(shell cd $(SRCDIR); find . -name "*.cu")
+endif
+
+# Begrudgingly tolerated because PyTorch has no C API.
+OBJ_SRC_FILES += $(SRCDIR)/torch_c_api.cpp
+
+# Included files used by Fypp preprocessor
+INCLUDED_SRC_FILES = $(notdir $(shell find $(SRCDIR) -name "*.fypp"))
+
+# Include also source files which won't compile into an object file
+ALL_SRC_FILES  = $(strip $(subst $(NULL) .,$(NULL) $(SRCDIR),$(NULL) $(OBJ_SRC_FILES)))
+ALL_SRC_FILES += $(shell find $(SRCDIR) -name "*.h")
+
+ALL_OBJECTS        = $(addsuffix .o, $(basename $(notdir $(OBJ_SRC_FILES))))
+ALL_EXE_OBJECTS    = $(addsuffix .o, $(EXE_NAMES))
+ALL_NONEXE_OBJECTS = $(filter-out $(ALL_EXE_OBJECTS), $(ALL_OBJECTS))
+
+# stage 1: Call make recursively with each element in $(VERSION) as a target,
+#          The actual target is stored in ORIG_TARGET.
+#          Make can then parallelize over multiple versions targets.
+ifeq ($(ONEVERSION),)
+ORIG_TARGET = default_target
+
+fes:
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(VERSION) ORIG_TARGET=graph
+
+$(EXE_NAMES) all toolversions extversions extclean libcp2k cp2k_shell exts $(EXTSPACKAGES) python-bindings test testbg:
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(VERSION) ORIG_TARGET=$@
+
+# stage 2: Store the version target in $(ONEVERSION),
+#          Call make recursively with $(ORIG_TARGET) as target.
+$(filter-out sopt, popt, $(VERSION)):
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION=$@
+
+sopt:
+	@+echo "Version sopt is now an alias for ssmp with OMP_NUM_THREADS=1."
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION="ssmp"
+popt:
+	@+echo "Version popt is now an alias for psmp with OMP_NUM_THREADS=1."
+	@+$(MAKE) --no-print-directory -f $(MAKEFILE) $(ORIG_TARGET) ORIG_TARGET="" VERSION="" ONEVERSION="psmp"
+
+else
+
+# stage 3: Include arch-file, create dirs, and run makedep.py for given $(ONEVERSION).
+#          Afterwards, call make recursively again with -C $(OBJDIR) and INCLUDE_DEPS=true
+ifeq ($(INCLUDE_DEPS),)
+$(EXE_NAMES): makedep | dirs exts
+	@+$(MAKE) --no-print-directory -C $(OBJDIR) -f $(MAKEFILE) $(EXEDIR)/$@.$(ONEVERSION) INCLUDE_DEPS=true
+
+all: makedep | dirs exts
+	@+$(MAKE) --no-print-directory -C $(OBJDIR) -f $(MAKEFILE) all INCLUDE_DEPS=true
+
+# compilation for testing happens here
+test: dirs makedep all
+	@$(TOOLSRC)/regtesting/print_environment.sh $(ARCH) $(ONEVERSION)
+	@+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) test INCLUDE_DEPS=true
+
+testbg: dirs makedep all
+	@+$(MAKE) --no-print-directory -C $(TSTDIR) -f $(MAKEFILE) testbg INCLUDE_DEPS=true
+
+libcp2k: pkgconfig makedep | dirs exts
+	@+$(MAKE) --no-print-directory -C $(OBJDIR) -f $(MAKEFILE) $(LIBDIR)/libcp2k$(ARCHIVE_EXT) INCLUDE_DEPS=true
+
+python-bindings: libcp2k
+	@cd $(SRCDIR)/start/python ; \
+        env CC='$(CC)' LDSHARED='$(LD) -shared' CFLAGS='$(CFLAGS)' LDFLAGS='$(LDFLAGS) $(LDFLAGS_C) $(LIBS)' \
+        $(PYTHON) setup.py build_ext \
+        --build-temp="$(OBJDIR)/python" \
+        --build-lib="$(LIBDIR)/python" \
+        --library-dirs="$(LIBDIR)" \
+        --libraries="$(patsubst -l%,%,$(filter -l%,$(LIBS)))"
+
+exts: $(EXTSPACKAGES)
+
+dirs:
+	@mkdir -p $(OBJDIR)
+	@mkdir -p $(OBJEXTSDIR)
+	@mkdir -p $(LIBDIR)
+	@mkdir -p $(PKGCONFIGDIR)
+	@mkdir -p $(LIBEXTSDIR)
+	@mkdir -p $(EXEDIR)
+	@mkdir -p $(TSTDIR)
+
+pkgconfig: dirs
+	@echo "Writing pkg-config $(PKGCONFIG)"
+	@echo "Name: libcp2k" > $(PKGCONFIG)
+	@echo "Description: CP2K as a library" >> $(PKGCONFIG)
+	@echo "URL: https://www.cp2k.org" >> $(PKGCONFIG)
+	@echo "Version: $(REVISION)" >> $(PKGCONFIG)
+	@echo "includedir=$(SRCDIR)/start" >> $(PKGCONFIG)
+	@echo "Cflags: -I\$${includedir}" >> $(PKGCONFIG)
+	@echo "libdir=$(LIBDIR)" >> $(PKGCONFIG)
+	@echo "Libs: -L\$${libdir} -Wl,-rpath=\$${libdir} -lcp2k $(LDFLAGS) $(LIBS)" >> $(PKGCONFIG)
+
+toolversions:
+ifneq ($(FC),)
+	@echo "=========== FC ($(ONEVERSION)) ==========="
+ifeq (Cray,$(shell $(CC) -V 2>&1 | head -n1 | cut -d' ' -f1))
+	$(FC) -V
+else ifeq (IBM,$(shell $(CC) -qversion 2>&1 | head -n1 | cut -d' ' -f1))
+	$(FC) -qversion
+else
+	$(FC) --version
+endif
+endif
+ifneq ($(CC),)
+	@echo "=========== CC ($(ONEVERSION)) ==========="
+ifeq (Cray,$(shell $(CC) -V 2>&1 | head -n1 | cut -d' ' -f1))
+	$(CC) -V
+else ifeq (IBM,$(shell $(CC) -qversion 2>&1 | head -n1 | cut -d' ' -f1))
+	$(CC) -qversion
+else
+	$(CC) --version
+endif
+endif
+ifneq ($(OFFLOAD_CC),)
+	@echo "========== OFFLOAD_CC ($(ONEVERSION)) =========="
+	$(OFFLOAD_CC) --version
+	@echo ""
+endif
+ifneq ($(AR),)
+ifeq (Linux,$(shell uname -s))
+	@echo "=========== AR ($(ONEVERSION)) ==========="
+	$(firstword $(AR)) V
+	@echo ""
+endif
+endif
+	@echo "========== Make ($(ONEVERSION)) =========="
+	$(MAKE) --version
+	@echo ""
+	@echo "========= Python ($(ONEVERSION)) ========="
+	$(PYTHON) --version
+
+else
+
+# Force CP2K recompilations if exts are updated
+$(ALL_OBJECTS): $(EXTSDEPS_MOD)
+$(ALL_EXE_OBJECTS): $(EXTSDEPS_LIB)
+
+# stage 4: Include $(OBJDIR)/all.dep, expand target all and libcp2k, and perform actual build.
+
+ifeq ("$(ONEVERSION)","psmp")
+all: $(foreach e, $(EXE_NAMES) cp2k_shell, $(EXEDIR)/$(e).$(ONEVERSION)) $(EXEDIR)/cp2k.popt
+else ifeq ("$(ONEVERSION)","ssmp")
+all: $(foreach e, $(EXE_NAMES) cp2k_shell, $(EXEDIR)/$(e).$(ONEVERSION)) $(EXEDIR)/cp2k.sopt
+else
+all: $(foreach e, $(EXE_NAMES) cp2k_shell, $(EXEDIR)/$(e).$(ONEVERSION))
+endif
+$(LIBDIR)/libcp2k$(ARCHIVE_EXT) : $(ALL_NONEXE_OBJECTS)
+
+# Create always a cp2k.[ps]opt soft link for each cp2k.[ps]smp executable
+$(EXEDIR)/cp2k.sopt: $(EXEDIR)/cp2k.ssmp
+	cd $(EXEDIR); ln -sf cp2k.ssmp cp2k.sopt
+$(EXEDIR)/cp2k.popt: $(EXEDIR)/cp2k.psmp
+	cd $(EXEDIR); ln -sf cp2k.psmp cp2k.popt
+
+$(EXEDIR)/cp2k_shell.$(ONEVERSION): $(EXEDIR)/cp2k.$(ONEVERSION)
+	cd $(EXEDIR); ln -sf cp2k.$(ONEVERSION) cp2k_shell.$(ONEVERSION)
+
+test:
+	@$(CP2KHOME)/tests/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS)
+
+testbg:
+	@echo "testing: $(ONEVERSION) : full log in $(TSTDIR)/regtest.log "
+	@$(CP2KHOME)/tests/do_regtest.py $(ARCH) $(ONEVERSION) $(TESTOPTS) > $(TSTDIR)/regtest.log 2>&1
+	@grep -e "Summary:" -e "Status:" $(TSTDIR)/regtest.log
+
+endif
+endif
+
+OTHER_HELP += "test : run the regression tests"
+OTHER_HELP += "testbg : run the regression tests in background"
+
+OTHER_HELP += "toolversions : Print versions of build tools"
+
+OTHER_HELP += "extversions : Print versions of external modules"
+OTHER_HELP += "extclean : Clean build of external modules"
+
+#   extract help text from doxygen "\brief"-tag
+help:
+	@echo "=================== Binaries ===================="
+	@echo "all                         Builds all executables (default target)"
+	@for i in $(ALL_EXE_FILES); do \
+        basename  $$i | sed 's/^\(.*\)\..*/\1/' | awk '{printf "%-28s", $$1}'; \
+        grep "brief" $$i | head -n 1 | sed 's/^.*\\brief\s*//'; \
+        done
+	@echo "libcp2k                     Builds CP2K as a single library archive"
+	@echo "cp2k_shell                  Creates symlink for backward compatibility"
+	@echo ""
+	@echo "===================== Tools ====================="
+	@printf "%s\n" $(TOOL_HELP) | awk -F ':' '{printf "%-28s%s\n", $$1, $$2}'
+	@echo ""
+	@echo "================= Other Targets ================="
+	@printf "%s\n" $(OTHER_HELP) | awk -F ':' '{printf "%-28s%s\n", $$1, $$2}'
+	@echo "help                         Print this help text"
+
+#
+# so far CP2K does not install, but give a hint to the user
+#
+install:
+	@echo ""
+	@echo "The CP2K executable is $(foreach v, $(VERSION), $(EXEDIR)/cp2k.$(v))"
+	@echo ""
+OTHER_HELP += "install : Print installation help"
+
+#
+# delete the intermediate files, but not the libraries and executables, or created directories.
+# Most useful to save space on the disk or e.g. for recompiles with PGO that still needs the .gcda files in the objdir
+#
+# To avoid printing out all non-gcda files within a directory with 'make clean',
+# a list of all non-gcda file extensions within a directory is first created with the get_extensions macro,
+# and a wildcard expression is then used to remove the appropriate files
+# cleaning stuff ============================================================
+define get_extensions
+	$(shell test -d $(1) && find $(1) -type f -name "*.*" ! -name "*.gcda" | sed 's|.*\.||' | sort -u)
+endef
+clean:
+	@echo rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
+	@$(foreach v, $(VERSION), $(foreach ext, $(call get_extensions, $(MAINOBJDIR)/$(ARCH)/$(v)/), $(shell rm -rf $(MAINOBJDIR)/$(ARCH)/$(v)/*.$(ext))))
+	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
+OTHER_HELP += "clean : Remove intermediate object and mod files, but not the libraries and executables, for given ARCH and VERSION"
+
+# The Intel compiler creates a corresponding .dbg file for each executable when static linking of the Intel MPI library is requested (flag -static_mpi)
+# and also potential soft links (.popt and .sopt files) have to be cleaned
+execlean:
+	rm -rf $(foreach v, $(VERSION), $(EXEDIR)/*.$(v) $(EXEDIR)/*.$(v).dbg) $(EXEDIR)/cp2k.[ps]opt
+OTHER_HELP += "execlean : Remove the executables, for given ARCH and VERSION"
+
+#
+# delete the intermediate files, the programs and libraries and anything that might be in the objdir or libdir directory
+# Use this if you want to fully rebuild an executable (for a given compiler and or VERSION)
+#
+realclean: extclean clean execlean
+	rm -rf $(foreach v, $(VERSION), $(MAINOBJDIR)/$(ARCH)/$(v))
+	rm -rf $(foreach v, $(VERSION), $(MAINLIBDIR)/$(ARCH)/$(v))
+OTHER_HELP += "realclean : Remove all files for given ARCH and VERSION"
+
+testclean:
+	rm -rf $(foreach v, $(VERSION), $(MAINTSTDIR)/$(ARCH)/$(v)/TEST-*)
+OTHER_HELP += "testclean : Remove all TEST-* files for given ARCH and VERSION"
+
+#
+# Remove all files from previous builds
+#
+distclean: precommitclean fprettyclean doxifyclean
+	rm -rf $(DOXYGENDIR) $(MAINEXEDIR) $(MAINOBJDIR) $(MAINLIBDIR) $(MAINTSTDIR)
+OTHER_HELP += "distclean : Remove all files from previous builds"
+
+# Prettyfier stuff ==========================================================
+vpath %.pretty $(PRETTYOBJDIR)
+
+fpretty: $(addprefix $(PRETTYOBJDIR)/, $(ALL_OBJECTS:.o=.pretty)) $(addprefix $(PRETTYOBJDIR)/, $(INCLUDED_SRC_FILES:.f90=.pretty_included))
+TOOL_HELP += "fpretty : Reformat all Fortran source files in a pretty way."
+
+fprettyclean:
+	-rm -rf $(PRETTYOBJDIR)
+TOOL_HELP += "fprettyclean : Remove prettify marker files and preprettify directories"
+
+$(PRETTYOBJDIR)/%.pretty: %.F $(DOXIFYOBJDIR)/%.doxified
+	@mkdir -p $(PRETTYOBJDIR)
+	cd $(dir $<); $(TOOLSRC)/precommit/format_fortran.py --do-backup --backup-dir=$(PRETTYOBJDIR) $(notdir $<)
+	@touch $@
+
+$(PRETTYOBJDIR)/%.pretty_included: %.f90 $(DOXIFYOBJDIR)/%.doxified_included
+	@mkdir -p $(PRETTYOBJDIR)
+	cd $(dir $<); $(TOOLSRC)/precommit/format_fortran.py --do-backup --backup-dir=$(PRETTYOBJDIR) $(notdir $<)
+	@touch $@
+
+$(PRETTYOBJDIR)/%.pretty: %.c $(DOXIFYOBJDIR)/%.doxified
+#   TODO: call indent here?
+	@mkdir -p $(PRETTYOBJDIR)
+	@touch $@
+
+$(PRETTYOBJDIR)/%.pretty: %.cpp $(DOXIFYOBJDIR)/%.doxified
+#   TODO: call indent here?
+	@mkdir -p $(PRETTYOBJDIR)
+	@touch $@
+
+# Doxyifier stuff ===========================================================
+vpath %.doxified $(DOXIFYOBJDIR)
+
+doxify: $(addprefix $(DOXIFYOBJDIR)/, $(ALL_OBJECTS:.o=.doxified)) $(addprefix $(DOXIFYOBJDIR)/, $(INCLUDED_SRC_FILES:.f90=.doxified_included))
+TOOL_HELP += "doxify : Autogenerate doxygen headers for subroutines"
+
+doxifyclean:
+	-rm -rf $(DOXIFYOBJDIR)
+TOOL_HELP += "doxifyclean : Remove doxify marker files"
+
+$(DOXIFYOBJDIR)/%.doxified: %.F
+	$(TOOLSRC)/doxify/doxify.sh $<
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+$(DOXIFYOBJDIR)/%.doxified_included: %.f90
+	$(TOOLSRC)/doxify/doxify.sh $<
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+$(DOXIFYOBJDIR)/%.doxified: %.c
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+$(DOXIFYOBJDIR)/%.doxified: %.cpp
+	@mkdir -p $(DOXIFYOBJDIR)
+	@touch $@
+
+# doxygen stuff =============================================================
+doxygenclean:
+	-rm -rf $(CP2KHOME)/doxygen
+TOOL_HELP += "doxygenclean : Remove the generated doxygen documentation"
+
+doxygen: doxygenclean
+	$(TOOLSRC)/doxify/generate_doxygen.sh
+TOOL_HELP += "doxygen : Generate the doxygen documentation"
+
+# Precommit stuff ===========================================================
+pretty: precommit
+TOOL_HELP += "pretty : Alias for precommit."
+
+precommit:
+	$(TOOLSRC)/precommit/precommit.py --allow-modifications
+TOOL_HELP += "precommit : Run precommit checks."
+
+precommitclean:
+	-rm -rf $(PRECOMMITDIR)
+TOOL_HELP += "precommitclean : Remove temporary files from precommit checks."
+
+# pre-commit script for manual execution ====================================
+
+pre-commit:
+	@$(TOOLSRC)/pre-commit-install.sh
+	@$(CP2KHOME)/.pre-commit-env/bin/pre-commit run -a
+
+TOOL_HELP += "pre-commit : Install pre-commit tools, register git hooks and run a full pre-commit check"
+
+pre-commit-clean:
+	-@$(CP2KHOME)/.pre-commit-env/bin/pre-commit uninstall
+	-@$(CP2KHOME)/.pre-commit-env/bin/pre-commit clean
+	-rm -rf $(CP2KHOME)/.pre-commit-env
+TOOL_HELP += "pre-commit-clean : Uninstall git hooks, drop the pre-commit tool cache and remove its environment"
+
+# data stuff ================================================================
+data: data/POTENTIAL
+	@:
+
+data/POTENTIAL: data/GTH_POTENTIALS data/HF_POTENTIALS data/NLCC_POTENTIALS data/ALL_POTENTIALS
+	@echo "(re-)generating $@ ..."
+	@cat $^ > $@
+
+OTHER_HELP += "data : (re-)generate merged data files (e.g. data/POTENTIALS)"
+
+# automatic dependency generation ===========================================
+MAKEDEPMODE = "normal"
+ifeq ($(HACKDEP),yes)
+MAKEDEPMODE = "hackdep"
+else
+	ifneq ($(MC),)
+	MAKEDEPMODE = "mod_compiler"
+	endif
+endif
+
+# this happens on stage 3
+makedep: $(ALL_SRC_FILES) $(ALL_PKG_FILES) dirs
+ifeq ($(LD_SHARED),)
+	@echo "Removing stale archives for $(ONEVERSION) ... "
+	@$(TOOLSRC)/build_utils/check_archives.py $(firstword $(AR)) $(SRCDIR) $(LIBDIR)
+endif
+	@echo "Resolving dependencies for $(ONEVERSION) ... "
+	@$(TOOLSRC)/build_utils/makedep.py $(OBJDIR)/all.dep cp2k $(MODDEPS) $(MAKEDEPMODE) $(ARCHIVE_EXT) $(SRCDIR) $(OBJ_SRC_FILES)
+
+# on stage 4, load the rules generated by makedep.py
+ifeq ($(INCLUDE_DEPS), true)
+include $(OBJDIR)/all.dep
+endif
+
+
+# ================= Stuff need for compiling (stage 4) ======================
+# These rules are executed in a recursive call to make -C $(OBJDIR)
+# The change of $(CURDIR) allows to find targets without abs paths and vpaths.
+
+
+### Slave rules ###
+vpath %.F     $(ALL_SRC_DIRS)
+vpath %.h     $(ALL_SRC_DIRS)
+vpath %.f90   $(ALL_SRC_DIRS)
+vpath %.cu    $(ALL_SRC_DIRS)
+vpath %.c     $(ALL_SRC_DIRS)
+vpath %.cpp   $(ALL_SRC_DIRS)
+
+#
+# Add additional dependency of cp2k_info.F to git-HEAD.
+# Ensuring that cp2k prints the correct source code revision number in its banner.
+#
+GIT_REF := ${MAINOBJDIR}/git-ref
+
+# use a force (fake) target to always rebuild this file but have Make consider this updated
+# iff it was actually rewritten (a .PHONY target is always considered new)
+$(GIT_REF): FORCE
+	echo $(REVISION) > "$@.tmp"
+	@cmp "$@.tmp" "$@" || mv -f "$@.tmp" "$@"
+
+FORCE: ;
+
+cp2k_info.o: $(GIT_REF)
+
+# Add some practical metadata about the build.
+FCFLAGS += -D__COMPILE_ARCH="\"$(ARCH)\""\
+        -D__COMPILE_DATE="\"$(shell date)\""\
+        -D__COMPILE_HOST="\"$(shell hostname 2>/dev/null || hostnamectl --transient)\""\
+        -D__COMPILE_REVISION="\"$(strip $(REVISION))\""\
+        -D__DATA_DIR="\"$(DATA_DIR)\""
+
+# $(FCLOGPIPE) can be used to store compiler output, e.g. warnings, for each F-file separately.
+# This is used e.g. by the convention checker.
+
+FYPPFLAGS ?= -n
+
+%.o: %.F
+	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
+	$(FC) -c $(FCFLAGS) -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)
+
+%.o: %.c
+	$(CC) -c $(CFLAGS) $<
+
+%.o: %.cu
+	$(OFFLOAD_CC) -c $(OFFLOAD_FLAGS) $<
+
+# Disable built-in rules for C++.
+%.o: %.cc
+	@echo "Error: C++ is not supported: $<"; false
+
+%.o: %.cpp
+	@echo "Error: C++ is not supported: $<"; false
+
+%.o: %.C
+	@echo "Error: C++ is not supported: $<"; false
+
+# Begrudgingly tolerated because PyTorch has no C API.
+torch_c_api.o: torch_c_api.cpp
+	$(CXX) -c $(CXXFLAGS) $<
+
+ifneq ($(LIBDIR),)
+$(LIBDIR)/%:
+ifneq ($(LD_SHARED),)
+	@echo "Creating shared library $@"
+	@$(LD_SHARED) $(LDFLAGS) -o $(@:.a=.so) $^ $(LIBS)
+else
+	@echo "Updating archive $@"
+	@$(AR) $@ $?
+endif
+ifneq ($(RANLIB),)
+	@$(RANLIB) $@
+endif
+endif
+
+# module compiler magic =====================================================
+ifeq ($(MC),)
+#
+# here we cheat... this tells make that .mod can be generated from .o (this holds in CP2K) by doing nothing
+# it avoids recompilation if .o is more recent than .F, but .mod is older than .F
+# (because it didn't change, as e.g. g95 can do)
+#
+# this is problematic if the module names are uppercase e.g. KINDS.mod (because this rule expands to kinds.mod)
+#
+%.mod: %.o
+	@true
+else
+#
+# if MC is defined, it is our 'module compiler' which generates the .mod file from the source file
+# it is useful in a two-stage compile.
+#
+%.mod: %.F
+	$(MC) -c $(FCFLAGS) -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" $<
+endif
+
+#EOF

README.md

@@ -2,8 +2,9 @@
 
 [![Release Status][release-badge]][release-link] [![Debian Status][debian-badge]][debian-link]
 [![Fedora Status][fedora-badge]][fedora-link] [![Ubuntu Status][ubuntu-badge]][ubuntu-link]
-[![Homebrew Status][homebrew-badge]][homebrew-link] [![Docker Status][docker-badge]][docker-link]
-[![Spack Status][spack-badge]][spack-link] [![Conda Status][conda-badge]][conda-link]
+[![Arch Status][arch-badge]][arch-link] [![Homebrew Status][homebrew-badge]][homebrew-link]
+[![Docker Status][docker-badge]][docker-link] [![Spack Status][spack-badge]][spack-link]
+[![Conda Status][conda-badge]][conda-link]
 
 CP2K is a quantum chemistry and solid state physics software package that can perform atomistic
 simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
@@ -15,17 +16,18 @@ Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy,
 and transition state optimization using NEB or dimer method.
 
 CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of
-multi-threading, MPI, and GPU acceleration (CUDA for NVIDIA GPUs, HIP/ROCm for AMD GPUs, and
-OpenCL).
+multi-threading, MPI, and CUDA.
 
 ## Downloading CP2K source code
 
 To clone the current master (development version):
 
 ```shell
-git clone https://github.com/cp2k/cp2k.git cp2k
+git clone --recursive https://github.com/cp2k/cp2k.git cp2k
 ```
 
+Note the `--recursive` flag that is needed because CP2K uses git submodules.
+
 To clone a release version v*x.y*:
 
 ```shell
@@ -37,14 +39,10 @@ help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-
 
 ## Install CP2K
 
-CP2K manual provides installation instructions for below available methods:
+The easiest way to build CP2K with all of its dependencies is as a
+[Docker container](./tools/docker/README.md).
 
-- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
-- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html)
-- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html)
-
-For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or
-OpenCL devices, also see the [installation instructions](./INSTALL.md).
+For building CP2K from scratch see the [installation instructions](./INSTALL.md).
 
 ## Links
 
@@ -61,12 +59,22 @@ OpenCL devices, also see the [installation instructions](./INSTALL.md).
 
 ## Directory organization
 
-- [`src`](./src): The source code
+- [`arch`](./arch): Collection of definitions for different architectures and compilers
+- [`benchmarks`](./benchmarks): Inputs for benchmarks
 - [`data`](./data): Simulation parameters e.g. basis sets and pseudopotentials
+- [`exts`](./exts): Access to external libraries via GIT submodules
+- [`src`](./src): The source code
 - [`tests`](./tests): Inputs for tests and regression tests
 - [`tools`](./tools): Mixed collection of useful scripts related to cp2k
-- [`benchmarks`](./benchmarks): Inputs for benchmarks
 
+Additional directories created during build process:
+
+- `lib`: Libraries built during compilation
+- `obj`: Objects and other intermediate compilation-time files
+- `exe`: Where the executables will be located
+
+[arch-badge]: https://img.shields.io/aur/version/cp2k
+[arch-link]: https://aur.archlinux.org/packages/cp2k
 [conda-badge]: https://img.shields.io/conda/vn/conda-forge/cp2k
 [conda-link]: https://anaconda.org/conda-forge/cp2k
 [debian-badge]: https://img.shields.io/debian/v/cp2k

REVISION

@@ -0,0 +1 @@
+git:6712648

arch/Darwin-gfortran.psmp

@@ -0,0 +1,18 @@
+# With GCC 4.9 or later, for gcc and gfortran
+# With a recent OpenMPI and scalapack installed
+# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
+# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
+CC       = gcc
+FC       = mpifort
+LD       = mpifort
+AR       = ar -r
+RANLIB   = ranlib
+CFLAGS   = -O2 -fopenmp -g
+DFLAGS   = -D__parallel \
+           -D__NO_STATM_ACCESS -D__ACCELERATE -D__LIBXC -D__LIBINT
+FCFLAGS  = -I $(LIBXC_INCLUDE_DIR) -I $(LIBINT_INCLUDE_DIR) -fopenmp -O2 -g \
+           -funroll-loops -ftree-vectorize -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -framework Accelerate -lscalapack \
+           -L$(LIBXC_LIB_DIR) -lxcf03 -lxc \
+           -L$(LIBINT_LIB_DIR) -lint2 -lstdc++

arch/Darwin-gfortran.ssmp

@@ -0,0 +1,16 @@
+# With GCC 4.9 or later, for gcc and gfortran
+# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
+# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
+CC       = gcc
+FC       = gfortran
+LD       = gfortran
+AR       = ar -r
+RANLIB   = ranlib
+CFLAGS   = -O2 -fopenmp -g
+DFLAGS   = -D__NO_STATM_ACCESS -D__ACCELERATE -D__LIBXC -D__LIBINT
+FCFLAGS  = -I $(LIBXC_INCLUDE_DIR) -I $(LIBINT_INCLUDE_DIR) -fopenmp -funroll-loops \
+           -ftree-vectorize -ffree-form -O2 -g $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -framework Accelerate \
+           -L$(LIBXC_LIB_DIR) -lxcf03 -lxc \
+           -L$(LIBINT_LIB_DIR) -lint2 -lstdc++

arch/Darwin-gnu-arm64.psmp

@@ -0,0 +1,280 @@
+#!/bin/bash
+#
+# CP2K Darwin arch file for a parallel arm64 binary
+# (https://www.cp2k.org/howto:compile_on_macos)
+#
+# Tested with: GNU 14.1.0, OpenMPI 5.0.5,,
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.27,
+#              FFTW 3.3.10, HDF5 1.14.3,
+#              LIBINT 2.6.0, LIBXC 6.2.2,
+#              SPGLIB 2.3.1, PLUMED 2.9.0,
+#              LIBVORI 220621, GSL 2.7.1,
+#              COSMA 2.6.6, SIRIUS 7.5.2,
+#              LIBGRPP 20231225, DFTD4 3.6.0,
+#              SPFFT 1.1.0, SPLA 1.6.1
+# on an Apple M1 (macOS 14.6 Sonoma)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        Ensure the links in /opt/homebrew/bin to the gcc version
+#        and "brew unlink openmpi" (or mpich) if installed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="openmpi"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if $(command -v brew >/dev/null 2>&1); then \
+      brew install cmake; \
+      brew install coreutils; \
+      brew install fftw; \
+      brew install gcc; \
+      brew install gsed; \
+      brew install gsl; \
+      brew install hdf5; \
+      brew install libxc; \
+      brew install openblas; \
+      brew install pkg-config; \
+      brew install wget; \
+   else \
+      echo "ERROR: Homebrew installation not found"; \
+      echo '  Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
+      cd ../..; \
+      return 1; \
+   fi; \
+   ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} \
+      --with-cmake=$(brew --prefix cmake) --with-elpa=no --with-fftw=$(brew --prefix fftw) --with-gcc=system \
+      --with-gsl=$(brew --prefix gsl) --with-hdf5=$(brew --prefix hdf5) --with-libxc=$(brew --prefix libxc) \
+      --with-libxsmm=no --with-openblas=$(brew --prefix openblas) --with-${mpi_implementation} \
+      --with-pexsi=no --with-quip=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo; \
+   echo "Run always the following command before using the CP2K binary"; \
+   echo "   source ${PWD}/tools/toolchain/install/setup"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+GNU_VER        := $(shell gcc -dumpfullversion)
+USE_COSMA      := 2.6.6
+USE_DFTD4      := 3.6.0
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_PLUMED     := 2.9.0
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.5.2
+USE_SPFFT      := 1.1.0
+USE_SPGLIB     := 2.3.1
+USE_SPLA       := 1.6.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpicc
+FC             := mpifort
+LD             := mpifort
+AR             := ar -r -s
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__ACCELERATE
+DFLAGS         += -D__MPI_F08
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+DFLAGS         += -D__NO_STATM_ACCESS
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+#  FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_GSL        := 2.7
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   LIBS           += $(PLUMED_LIB)/libplumed.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+LIBXC_HOME     := $(shell brew --prefix libxc)
+CFLAGS         += -I$(LIBXC_HOME)/include
+DFLAGS         += -D__LIBXC
+LIBS           += -Wl,-rpath,$(LIBXC_HOME)/lib -L$(LIBXC_HOME)/lib -lxcf03 -lxc
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   LIBS           += -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SIRIUS
+   LIBS           += $(SIRIUS_LIB)/libsirius.a
+   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+endif
+
+ifneq ($(USE_SPFFT),)
+   USE_SPFFT      := $(strip $(USE_SPFFT))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
+   CFLAGS         += -I$(SPFFT_INC)
+   DFLAGS         += -D__SPFFT
+   LIBS           += $(SPFFT_LIB)/libspfft.a
+endif
+
+ifneq ($(USE_SPLA),)
+   USE_SPLA       := $(strip $(USE_SPLA))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
+   CFLAGS         += -I$(SPLA_INC)
+   DFLAGS         += -D__SPLA
+   LIBS           += $(SPLA_LIB)/libspla.a
+endif
+
+HDF5_HOME      := $(shell brew --prefix hdf5)
+CFLAGS         += -I$(HDF5_HOME)/include
+DFLAGS         += -D__HDF5
+LIBS           += $(HDF5_HOME)/lib/libhdf5_fortran.a
+LIBS           += $(HDF5_HOME)/lib/libhdf5_f90cstub.a
+LIBS           += $(HDF5_HOME)/lib/libhdf5.a
+LIBS           += $(shell brew --prefix libaec)/lib/libsz.a
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+   LIBS           += $(COSMA_LIB)/libcosma.a
+   LIBS           += $(COSMA_LIB)/libcosta.a
+endif
+
+FFTW_HOME      := $(shell brew --prefix fftw)
+CFLAGS         += -I$(FFTW_HOME)/include
+DFLAGS         += -D__FFTW3
+LIBS           += $(FFTW_HOME)/lib/libfftw3_mpi.a
+LIBS           += $(FFTW_HOME)/lib/libfftw3_omp.a
+LIBS           += $(FFTW_HOME)/lib/libfftw3.a
+
+USE_SCALAPACK  := $(strip $(USE_SCALAPACK))
+LIBS           += $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib/libscalapack.a
+
+GSL_HOME       := $(shell brew --prefix gsl)
+CFLAGS         += -I$(GSL_HOME)/include
+DFLAGS         += -D__GSL
+LIBS           += $(GSL_HOME)/lib/libgsl.a
+
+OPENBLAS_HOME  := $(shell brew --prefix openblas)
+CFLAGS         += -I$(OPENBLAS_HOME)/include
+LIBS           += $(OPENBLAS_HOME)/lib/libopenblas.a
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+FCFLAGS        += -fallow-argument-mismatch
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS) -ld_classic
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Darwin-gnu-arm64.ssmp

@@ -0,0 +1,187 @@
+#!/bin/bash
+#
+# CP2K Darwin arch file for a serial arm64 binary
+# (https://www.cp2k.org/howto:compile_on_macos)
+#
+# Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
+#              LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1,
+#              LIBGRPP 20231225, DFTD4 3.6.0,
+# on an Apple M1 (macOS 14.6 Sonoma)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        Ensure the links in /opt/homebrew/bin to the gcc version.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if $(command -v brew >/dev/null 2>&1); then \
+      brew install cmake; \
+      brew install coreutils; \
+      brew install fftw; \
+      brew install gcc; \
+      brew install libxc; \
+      brew install openblas; \
+      brew install pkg-config; \
+      brew install wget; \
+   else \
+      echo "ERROR: Homebrew installation not found"; \
+      echo '  Run: /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"'; \
+      cd ../..; \
+      return 1; \
+   fi; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} \
+      --with-cmake=$(brew --prefix cmake) --with-fftw=$(brew --prefix fftw) --with-gcc=system \
+      --with-libxc=$(brew --prefix libxc) --with-libxsmm=no --with-openblas=$(brew --prefix openblas); \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo; \
+   echo "Run always the following command before using the CP2K binary"; \
+   echo "   source ${PWD}/tools/toolchain/install/setup"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+USE_DFTD4      := 3.6.0
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_SPGLIB     := 2.3.1
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := gcc
+CXX            := g++
+FC             := gfortran
+LD             := gfortran
+AR             := ar -r -s
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         += -D__ACCELERATE
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+DFLAGS         += -D__NO_STATM_ACCESS
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+#  FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+LIBXC_HOME     := $(shell brew --prefix libxc)
+CFLAGS         += -I$(LIBXC_HOME)/include
+DFLAGS         += -D__LIBXC
+LIBS           += -Wl,-rpath,$(LIBXC_HOME)/lib -L$(LIBXC_HOME)/lib -lxcf03 -lxc
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   LIBS           += -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+FFTW_HOME      := $(shell brew --prefix fftw)
+CFLAGS         += -I$(FFTW_HOME)/include
+DFLAGS         += -D__FFTW3
+LIBS           += $(FFTW_HOME)/lib/libfftw3_omp.a
+LIBS           += $(FFTW_HOME)/lib/libfftw3.a
+
+OPENBLAS_HOME  := $(shell brew --prefix openblas)
+CFLAGS         += -I$(OPENBLAS_HOME)/include
+LIBS           += $(OPENBLAS_HOME)/lib/libopenblas.a
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+FCFLAGS        += -fallow-argument-mismatch
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS) -ld_classic
+
+LIBS           += -ldl -lstdc++
+
+# End

arch/Eiger-gfortran.psmp

@@ -0,0 +1,137 @@
+# === For the CSCS HPE Cray EX System Alps (Eiger) ====
+# Uses only libraries provided by CSCS in the cpeGNU environment.
+#
+# USAGE:
+# 1. source this arch file to load the required modules:
+#   source arch/Eiger-gfortran.psmp
+# 2. follow the printed instructions
+# 3. Optionally: use some of the options below to tune the installation
+# 4. To run a calculation: no module has to be loaded
+#
+# \
+  module load cray/21.12 ; \
+  module load cpeGNU/21.12 ; \
+  module load \
+      cray-fftw \
+      ELPA/2021.11.001 \
+      libxsmm/1.17 \
+      libxc/5.1.7 \
+      Libint-CP2K/2.6.0 \
+      SIRIUS/7.3.1 \
+      spglib/1.16.3 \
+      libvori/210412 \
+      PLUMED/2.7.3 \
+      cray-mpich/8.1.12 \
+      ; \
+  module list ; \
+  module save cp2k_gfortran_psmp ; \
+  echo "Please check the output above for error messages!" ; \
+  echo "If everything is OK, build CP2K with:" ; \
+  echo "    make -j ARCH=Eiger-gfortran VERSION=psmp" ; \
+  echo "" ; \
+  echo "To load the required modules in your sbatch script, use:" ; \
+  echo "    module restore cp2k_gfortran_psmp" ; \
+  /usr/bin/test _`echo is_csh 2>/dev/null` != _is_csh && exit ; \
+  return
+
+# === OPTIONS ===
+# To disable/enable them add them to the make call:
+#   ex.: make -j ARCH=Eiger-gfortran VERSION=psmp USE_ELPA=0
+
+# NOTES:
+# Current versions of ELPA, SIRIUS, LIBVORI and PLUMED provided by CSCS on Eiger are too old to run
+# with the current development version of CP2K. The user should install these via the toolchain,
+# in case they should need these libraries.
+
+WITH_MKL=0
+
+USE_ELPA=0
+USE_LIBINT=1
+USE_SIRIUS=0 
+USE_SPGLIB=1
+USE_LIBVORI=0
+USE_PLUMED=0
+
+CHECKS=0
+
+# === PRE-PROCESSOR FLAGS (base) ===
+DFLAGS   = -D__parallel \
+           -D__FFTW3 \
+           -D__LIBXSMM \
+           -D__LIBXC
+
+# === LIBRARIES and MODULES ===
+
+LIBS    += -lfftw3 -lfftw3_omp
+
+LIBS    += -lxcf03 -lxc
+INCS    += -I$(EBROOTLIBXC)/include
+
+LIBS    += -lxsmmf -lxsmm -ldl
+INCS    += -I$(EBROOTLIBXSMM)/include
+
+ifeq ($(USE_ELPA),1)
+DFLAGS  += -D__ELPA
+LIBS    += -lelpa_openmp
+INCS    += -I$(ELPA_INCLUDE_DIR)/modules
+endif
+
+ifeq ($(USE_LIBINT),1)
+DFLAGS  += -D__LIBINT -D__MAX_CONTR=4
+LIBS    += -lint2 -lstdc++
+INCS    += -I$(EBROOTLIBINTMINCP2K)/include
+endif
+
+ifeq ($(USE_SIRIUS),1)
+DFLAGS  += -D__SIRIUS
+LIBS    += -lsirius
+INCS    += -I$(EBROOTSIRIUS)/include/sirius
+endif
+
+ifeq ($(USE_SPGLIB),1)
+DFLAGS  += -D__SPGLIB
+LIBS    += -lsymspg
+INCS    += -I$(EBROOTSPGLIB)/include
+endif
+
+ifeq ($(USE_LIBVORI),1)
+DFLAGS  += -D__LIBVORI
+LIBS    += $(EBROOTLIBVORI)/lib/libvori.a
+endif
+
+ifeq ($(USE_PLUMED),1)
+DFLAGS  += -D__PLUMED2
+LIBS    += -lplumed
+endif
+
+ifeq ($(WITH_MKL),1)
+LIBS    += -L/opt/intel/mkl/lib/intel64 -Wl,-rpath=/opt/intel/mkl/lib/intel64 \
+           -lmkl_scalapack_lp64 \
+           -Wl,--start-group \
+           -lmkl_gf_lp64 \
+           -lmkl_sequential \
+           -lmkl_core \
+           -lmkl_blacs_intelmpi_lp64 \
+           -Wl,--end-group
+INCS    += -I/opt/intel/mkl/include
+endif
+
+# === BINARIES (COMPILER, LINKER, ...) ===
+CC       = cc
+CXX      = CC
+FC       = ftn
+LD       = ftn
+AR       = ar -r
+
+# === COMPILER FLAGS ===
+AFLAGS   = $(DFLAGS) $(INCS) -g1 -fopenmp -O3 -funroll-loops
+FCFLAGS  = $(AFLAGS) -ffree-form -ffree-line-length-512 -fallow-argument-mismatch
+CFLAGS   = $(AFLAGS)
+CXXFLAGS = $(AFLAGS)
+LDFLAGS  = $(FCFLAGS)
+
+# -fallow-argument-mismatch: needed for (Cray-)MPICH and tightened interface requirements introduced in GCC-10
+
+ifeq ($(CHECKS),1)
+FCFLAGS    += -g -fcheck=bounds,do,recursion,pointer -Wconversion -fbacktrace
+endif

arch/Eiger-mc-gnu.psmp

@@ -0,0 +1,383 @@
+#!/bin/bash
+#
+# CP2K (GNU x86_64) arch file for the Alps/Eiger (AMD Zen 2) multi-core (mc) cluster at CSCS
+#
+# Tested with: GNU 12.3.0, Cray-MPICH 8.1.28, Cray-libsci 23.12.5,
+#              LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
+#              PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
+#              GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
+#              LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
+#              DFTD4 3.6.0, QUIP 0.9.10
+# on the Alps/Eiger (CSCS)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        Replace or adapt the "module load" commands below if needed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   module load cray; \
+   module load cpeGNU; \
+   module load cray-fftw; \
+   module list; \
+   export CRAY_LIBSCI_PREFIX_DIR=${CRAY_PE_LIBSCI_PREFIX_DIR}; \
+   export CPATH=${CPATH}:${CRAY_PE_LIBSCI_PREFIX_DIR}/include; \
+   export COSMA_SCALAPACK_LINK_LIBRARIES=${CRAY_PE_LIBSCI_PREFIX_DIR}; \
+   [[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="native"; \
+   ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-fftw --with-libtorch=no --with-libvdwxc --with-libxsmm --with-pexsi --with-plumed --with-quip; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU} DO_CHECKS=yes"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_COSMA      := 2.6.6
+USE_DFTD4      := 3.6.0
+USE_ELPA       := 2024.03.001
+USE_HDF5       := 1.14.2
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+#USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+#USE_LIBXSMM    := 1.17
+USE_PLUMED     := 2.9.0
+USE_QUIP       := 0.9.10
+USE_SIRIUS     := 7.5.2
+USE_SPFFT      := 1.1.0
+USE_SPGLIB     := 2.3.1
+USE_SPLA       := 1.6.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+CC             := cc
+CXX            := CC
+FC             := ftn
+LD             := ftn
+AR             := ar -r
+
+GNU_VER        := $(shell $(CC) -dumpfullversion)
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+ifeq ($(TARGET_CPU), generic)
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+else
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU)
+endif
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__FFTW3
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+   else
+      LIBS           += $(DFTD4_LIB)/libdftd4.a
+      LIBS           += $(DFTD4_LIB)/libmstore.a
+      LIBS           += $(DFTD4_LIB)/libmulticharge.a
+      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+   endif
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_SPFFT),)
+   USE_SPFFT      := $(strip $(USE_SPFFT))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
+   CFLAGS         += -I$(SPFFT_INC)
+   DFLAGS         += -D__SPFFT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+   else
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+   endif
+endif
+
+ifneq ($(USE_SPLA),)
+   USE_SPLA       := $(strip $(USE_SPLA))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
+   CFLAGS         += -I$(SPLA_INC)
+   DFLAGS         += -D__SPLA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+   else
+      LIBS           += $(SPLA_LIB)/libspla.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+   endif
+endif
+
+CFLAGS         += $(DFLAGS)
+
+CXXFLAGS       := $(CFLAGS) --std=c++14
+
+FCFLAGS        := $(CFLAGS)
+ifeq ($(shell [ $(shell $(CC) -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Eiger-mc-intel.psmp

@@ -0,0 +1,392 @@
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) arch file for the Alps/Eiger (AMD Zen 2) cluster at CSCS
+#
+# Tested with: Intel 2021.10.0, Intel MPI, Intel MKL,
+#              LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
+#              PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
+#              GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
+#              LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
+#              DFTD4 3.6.0
+# on the Alps/Eiger (CSCS)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        Replace or adapt the "module load" commands below if needed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   module load cray; \
+   module load cpeIntel; \
+   module load cray-fftw; \
+   module list; \
+   [[ -z "${TARGET_CPU}" ]] && export TARGET_CPU="core-avx2"; \
+   ./install_cp2k_toolchain.sh -j32 --enable-cray --no-arch-files --target-cpu=${TARGET_CPU} --with-dftd4 --with-elpa --with-fftw --with-libtorch=no --with-intel --with-mkl --with-libtorch=no --with-libvdwxc --with-pexsi --with-plumed --with-quip=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j32 ARCH=${this_file%.*} VERSION=${this_file##*.} TARGET_CPU=${TARGET_CPU} DO_CHECKS=yes"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := core-avx2
+USE_COSMA      := 2.6.6
+USE_DFTD4      := 3.6.0
+USE_ELPA       := 2024.03.001
+USE_HDF5       := 1.14.2
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+#USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_LIBXSMM    := 1.17
+USE_PLUMED     := 2.9.0
+USE_SIRIUS     := 7.5.2
+USE_SPFFT      := 1.1.0
+USE_SPGLIB     := 2.3.1
+USE_SPLA       := 1.6.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := cc
+FC             := ftn
+LD             := ftn
+AR             := ar -r
+
+CFLAGS         := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp -qopenmp-simd -traceback
+CFLAGS         += -diag-disable=10448
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__MKL
+DFLAGS         += -D__FFTW3
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+MKL_LIB        := $(MKLROOT)/lib/intel64
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+else
+   LDFLAGS        := -static-intel
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
+   CFLAGS         += -I$(shell ls -d $(DFTD4_INC)/dftd4/Intel-*)
+   DFLAGS         += -D__DFTD4
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+   else
+      LIBS           += $(DFTD4_LIB)/libdftd4.a
+      LIBS           += $(DFTD4_LIB)/libmstore.a
+      LIBS           += $(DFTD4_LIB)/libmulticharge.a
+      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+   endif
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_SPFFT),)
+   USE_SPFFT      := $(strip $(USE_SPFFT))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
+   CFLAGS         += -I$(SPFFT_INC)
+   DFLAGS         += -D__SPFFT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+   else
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+   endif
+endif
+
+ifneq ($(USE_SPLA),)
+   USE_SPLA       := $(strip $(USE_SPLA))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
+   CFLAGS         += -I$(SPLA_INC)
+   DFLAGS         += -D__SPLA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+   else
+      LIBS           += $(SPLA_LIB)/libspla.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifeq ($(SHARED), yes)
+   LIBS           += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lmkl_scalapack_lp64
+   LIBS           += -Wl,--start-group
+   LIBS           += -lmkl_intel_lp64
+   LIBS           += -lmkl_sequential
+   LIBS           += -lmkl_core
+   LIBS           += -lmkl_blacs_intelmpi_lp64
+   LIBS           += -Wl,--end-group
+else
+   LIBS           += $(MKL_LIB)/libmkl_scalapack_lp64.a
+   LIBS           += -Wl,--start-group
+   LIBS           += $(MKL_LIB)/libmkl_intel_lp64.a
+   LIBS           += $(MKL_LIB)/libmkl_sequential.a
+   LIBS           += $(MKL_LIB)/libmkl_core.a
+   LIBS           += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+   LIBS           += -Wl,--end-group
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+   endif
+endif
+
+CFLAGS         += $(DFLAGS)
+CFLAGS         += -I$(MKLROOT)/include
+CFLAGS         += -I$(MKLROOT)/include/fftw
+
+CXXFLAGS       := $(CFLAGS) -std=c++14
+
+FCFLAGS        := $(CFLAGS)
+FCFLAGS        += -diag-disable=8291
+FCFLAGS        += -diag-disable=8293
+FCFLAGS        += -fpp
+FCFLAGS        += -fpscomp logicals
+FCFLAGS        += -free
+#FCFLAGS        += -std08
+
+LDFLAGS        += $(FCFLAGS)
+LDFLAGS_C      := -nofor-main
+
+LIBS           += -lz -lstdc++
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
+# Required due to SEGFAULTS occurring for higher optimisation levels
+paw_basis_types.o: paw_basis_types.F
+	$(FC) -c $(subst O2,O1,$(FCFLAGS)) $<
+# Reduce compilation time
+hfx_contraction_methods.o: hfx_contraction_methods.F
+	$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
+
+# End

arch/FreeBSD-gfortran.psmp

@@ -0,0 +1,8 @@
+CC       = gcc
+FC       = mpifort
+LD       = mpifort
+AR       = ar -r
+DFLAGS   = -D__FFTW3 -D__NO_STATM_ACCESS -D__parallel
+FCFLAGS  = -O2 -fopenmp -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -llapack -lblas -lscalapack -lfftw3 -lfftw3_omp -lmpich

arch/FreeBSD-gfortran.ssmp

@@ -0,0 +1,9 @@
+CC       = gcc
+FC       = gfortran
+LD       = gfortran
+AR       = ar -r
+DFLAGS   = -D__FFTW3 -D__NO_STATM_ACCESS
+FCFLAGS  = -O2 -fopenmp -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -llapack -lblas -lfftw3 -lfftw3_omp
+

arch/Fugaku-fujitsu-minimal.psmp

@@ -0,0 +1,26 @@
+# arch file for CP2K on Fugaku with the Fujitsu compiler, with minimal dependencies.
+# RIKEN uses Spack to provide libraries.
+
+# XXX: you may have to append a hash, e.g., /3q6zoxs
+FFTW_DIR   := $(shell spack location -i fujitsu-fftw)
+
+CC          = mpifccpx
+CXX         = mpiFCCpx
+AR          = ar -r
+FC          = mpifrtpx
+LD          = mpiFCCpx
+DFLAGS      = -D__parallel
+DFLAGS     += -D__FFTW3
+FCFLAGS     = -Free -X08 -Kopenmp,SVE $(DFLAGS)
+FCFLAGS    += -I$(FFTW_DIR)/include
+CFLAGS      = -Kopenmp,SVE $(DFLAGS)
+CXXFLAGS    = -Kopenmp,SVE $(DFLAGS)
+LDFLAGS     = -SCALAPACK -SSL2 $(CXXFLAGS) --linkfortran
+
+# The libfftw.so provided by fj-fftw is missing the RPATH/RUNPATH to the compilers libfjcrt.so.1, add it explicitly to avoid a warning.
+LIBS       += -L$(FFTW_DIR)/lib -lfftw3 -lfftw3_omp -lfjcrt
+
+# the compiler runs out of memory when optimizing the following:
+mp2_eri.o: mp2_eri.F
+	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
+	$(FC) -c $(FCFLAGS) -O0 -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)

arch/IBM-BGQ-MPI.psmp

@@ -0,0 +1,30 @@
+# The following settings are intended for IBM/BlueGene Q with
+# - ESSL library             essl/5.1 or later
+# - ESSL SMP library         esslsmp/5.1 or later
+# - LAPACK library           lapack/3.4.2 or later
+# - SCALAPACK library        scalapack/1.8.0 or later
+# - MASS library             mass/7.3 or later
+# Optional (if FFTW3 is requested)
+# - FFTW3 library            fftw/3.3.3 or later
+# WARNING: Check your own libraries and paths !
+#
+CC       = mpixlc
+FC       = mpixlf2003_r -qpreprocess
+LD       = mpixlf2003_r
+AR       = ar -r
+
+DFLAGS   = -D__AIX -D__FFTW3 -D__FFTSG -D__parallel
+FCFLAGS  = $(DFLAGS) -O3 -qhot -g -qsmp=omp -qstrict -qarch=qp -qtune=qp -qmaxmem=-1 \
+           -I/bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/include \
+           -I/bglocal/cn/pub/LAPACK/3.4.2/include -I/bglocal/cn/pub/FFTW/3.3.3/include
+
+LDFLAGS  = $(FCFLAGS) -Wl,--allow-multiple-definition
+
+LIBS    = -L/bglocal/cn/pub/FFTW/3.3.3/lib -lfftw3_mpi -lfftw3_omp -lfftw3 -lfftw3f_mpi -lfftw3f_omp -lfftw3f \
+          /bglocal/cn/pub/ScaLAPACK/1.8.0/lib/libscalapack.a /bglocal/cn/pub/BLACS/1.1/lib/libblacsF77init.a \
+          /bglocal/cn/pub/BLACS/1.1/lib/libblacsCinit.a /bglocal/cn/pub/BLACS/1.1/lib/libblacs.a \
+          /bglocal/cn/pub/LAPACK/3.4.2/lib/liblapack.a \
+          /bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/lib64/libesslbg.a \
+          /opt/ibmcmp/xlmass/bg/7.3/bglib64/libmass.a
+
+OBJECTS_ARCHITECTURE = machine_aix.o

arch/Isambard2-fujitsu-minimal.psmp

@@ -0,0 +1,52 @@
+# arch file for CP2K on Isambard2 with the Fujitsu compiler, with minimal dependencies.
+
+CC          = mpifcc
+CXX         = mpiFCC
+AR          = ar -r
+FC          = mpifrt
+LD          = mpifrt
+DFLAGS      = -D__parallel
+#DFLAGS     += -D__FFTW3
+FCFLAGS     = -Free -X08 -Kopenmp,SVE $(DFLAGS)
+CFLAGS      = -Kopenmp,SVE $(DFLAGS)
+CXXFLAGS    = -Kopenmp,SVE $(DFLAGS)
+LDFLAGS     = -SCALAPACK -SSL2 $(FCFLAGS)
+#LIBS       += -lfftw3 -lfftw3_omp
+
+# the compiler runs out of memory when optimizing the following:
+mp2_eri.o: mp2_eri.F
+	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
+	$(FC) -c $(FCFLAGS) -O0 -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)
+
+# Note: the Fujitsu compiler still has a problem with some INTENT specifications in DBCSR and you may have to apply the following patch:
+#   diff --git a/exts/dbcsr/src/dist/dbcsr_dist_methods.F b/exts/dbcsr/src/dist/dbcsr_dist_methods.F
+#   index 38a5724e3..a3f242da4 100644
+#   --- a/exts/dbcsr/src/dist/dbcsr_dist_methods.F
+#   +++ b/exts/dbcsr/src/dist/dbcsr_dist_methods.F
+#   @@ -77,7 +77,7 @@ CONTAINS
+#             OPTIONAL                                        :: template
+#          INTEGER, INTENT(IN), OPTIONAL                      :: group
+#          INTEGER, DIMENSION(:, :), OPTIONAL, POINTER        :: pgrid
+#   -      INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist, col_dist
+#   +      INTEGER, DIMENSION(:), POINTER, CONTIGUOUS             :: row_dist, col_dist
+#          LOGICAL, INTENT(IN), OPTIONAL                      :: reuse_arrays
+#
+#          TYPE(dbcsr_mp_obj)                                 :: mp_env
+#   @@ -116,7 +116,7 @@ CONTAINS
+#             !! distribution
+#          TYPE(dbcsr_mp_obj), INTENT(IN)                     :: mp_env
+#             !! multiprocessing environment
+#   -      TYPE(array_i1d_obj), INTENT(IN)                    :: row_dist_block, col_dist_block
+#   +      TYPE(array_i1d_obj)                                :: row_dist_block, col_dist_block
+#          TYPE(array_i1d_obj), INTENT(IN), OPTIONAL          :: local_rows, local_cols
+#
+#          INTEGER, DIMENSION(:), POINTER, CONTIGUOUS         :: cont_row_dist, cont_col_dist, &
+#   @@ -145,7 +145,7 @@ CONTAINS
+#             !! distribution
+#          TYPE(dbcsr_mp_obj), INTENT(IN)                     :: mp_env
+#             !! multiprocessing environment
+#   -      INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist_block, col_dist_block
+#   +      INTEGER, DIMENSION(:), POINTER, CONTIGUOUS             :: row_dist_block, col_dist_block
+#          INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL, &
+#             POINTER, CONTIGUOUS                             :: local_rows, local_cols
+#          LOGICAL, OPTIONAL

arch/JURECA-cpu.psmp

@@ -0,0 +1,458 @@
+#!/bin/bash
+#
+# CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs per node)
+#
+# Tested with: GNU 11.3.0, ParaStationMPI, 
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.27,
+#              FFTW 3.3.10, COSMA 2.6.6,
+#              ELPA 2024.03.001, HDF5 1.14.2,
+#              LIBINT 2.6.0, LIBPEXSI 1.2.0,
+#              LIBXC 6.2.2, LIBVORI 220621,
+#              LIBXSMM 1.17, PLUMED 2.9.0,
+#              SIRIUS 7.5.2, SPGLIB 2.3.1
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Last update: 12.06.2024
+#
+# \
+   if [ "${0}" = "${BASH_SOURCE}" ]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   module purge; \
+   module add GCC/11.3.0; \
+   module add ParaStationMPI/5.8.0-1-mt; \
+   module list; \
+   module save cp2k_jureca_cpu_psmp; \
+   echo "To load the required modules in your batch job script, use:"; \
+   echo "   module restore cp2k_jureca_cpu_psmp"; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   ./install_cp2k_toolchain.sh --enable-cuda=no --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \
+   cd ../..; \
+   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
+   source ${PWD}/tools/toolchain/install/setup; \
+   printf "done\n"; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_ACC        := no
+USE_COSMA      := 2.6.6
+USE_ELPA       := 2024.03.001
+USE_FFTW       := 3.3.10
+USE_HDF5       := 1.14.2
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_LIBXSMM    := 1.17
+USE_OPENBLAS   := 0.3.27
+USE_PLUMED     := 2.9.0
+USE_QUIP       := 0.9.10
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.5.2
+USE_SPGLIB     := 2.3.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.5
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+ifeq ($(USE_ACC), yes)
+   GPUVER         := A100
+   OFFLOAD_TARGET := cuda
+   OFFLOAD_CC     := nvcc
+endif
+
+CC             := mpicc
+CXX            := mpicxx
+FC             := mpifort
+LD             := mpifort
+AR             := ar -r
+
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS         := -O2 -fPIC -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+#  FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifeq ($(USE_ACC), yes)
+   DFLAGS         += -D__DBCSR_ACC
+   DFLAGS         += -D__OFFLOAD_CUDA
+# Possibly no performance gain with PW_CUDA currently
+   DFLAGS         += -D__NO_OFFLOAD_PW
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ifeq ($(USE_ACC), yes)
+      TARGET         := nvidia
+      DFLAGS         += -D__ELPA_NVIDIA_GPU
+   else
+      TARGET         := cpu
+   endif
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   ifeq ($(USE_ACC), yes)
+      DFLAGS         += -D__OFFLOAD_GEMM
+      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
+      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
+      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
+      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
+   else
+      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   endif
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(SPLA_LIB)/libspla.a
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   ifeq ($(USE_ACC), yes)
+      USE_COSMA      := $(USE_COSMA)-cuda
+   endif
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+      ifeq ($(USE_ACC), yes)
+         LIBS           += -lTiled-MM
+      endif
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+      ifeq ($(USE_ACC), yes)
+         LIBS           += $(COSMA_LIB)/libTiled-MM.a
+      endif
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      ifeq ($(USE_ACC), yes)
+         LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+#        LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -lc10_cuda -ltorch_cpu -ltorch_cuda -ltorch
+      else
+         LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+      endif
+   endif
+endif
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+ifneq ($(CUDA_HOME),)
+   CFLAGS         += -I$(CUDA_HOME)/include
+   FCFLAGS        += -I$(CUDA_HOME)/include
+   CUDA_LIB       := $(CUDA_HOME)/lib64
+   LDFLAGS        += $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
+else
+   LDFLAGS        += $(FCFLAGS)
+endif
+
+CFLAGS         += $(CFLAGS) -std=c11
+CXXFLAGS       := $(CFLAGS) -std=c++14
+ifeq ($(USE_ACC), yes)
+   OFFLOAD_FLAGS  := $(DFLAGS) -O3 -Xcompiler='-fopenmp' -allow-unsupported-compiler -arch sm_80 -g --std=c++11
+   LIBS           += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
+endif
+
+LIBS           += -lz -ldl -lpthread -lstdc++
+
+# End

arch/JURECA-gpu.psmp

@@ -0,0 +1,459 @@
+#!/bin/bash
+#
+# CP2K arch file for JURECA at FZ Juelich (2 AMD EPYC 7742 CPUs and 4 A100 GPUs per node)
+#
+# Tested with: GNU 11.3.0, ParaStationMPI, 
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.27,
+#              FFTW 3.3.10, COSMA 2.6.6,
+#              ELPA 2024.03.001, HDF5 1.14.2,
+#              LIBINT 2.6.0, LIBPEXSI 1.2.0,
+#              LIBXC 6.2.2, LIBVORI 220621,
+#              LIBXSMM 1.17, PLUMED 2.9.0,
+#              SIRIUS 7.5.2, SPGLIB 2.3.1
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Last update: 12.06.2024
+#
+# \
+   if [ "${0}" = "${BASH_SOURCE}" ]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   module purge; \
+   module add GCC/11.3.0; \
+   module add ParaStationMPI/5.8.0-1-mt; \
+   module add CUDA/11.7; \
+   module list; \
+   module save cp2k_jureca_gpu_psmp; \
+   echo "To load the required modules in your batch job script, use:"; \
+   echo "   module restore cp2k_jureca_gpu_psmp"; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=A100 --install-all -j32 --no-arch-files --with-gcc=system --with-mpich=system; \
+   cd ../..; \
+   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
+   source ${PWD}/tools/toolchain/install/setup; \
+   printf "done\n"; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_ACC        := yes
+USE_COSMA      := 2.6.6
+USE_ELPA       := 2024.03.001
+USE_FFTW       := 3.3.10
+USE_HDF5       := 1.14.2
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_LIBXSMM    := 1.17
+USE_OPENBLAS   := 0.3.27
+USE_PLUMED     := 2.9.0
+USE_QUIP       := 0.9.10
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.5.2
+USE_SPGLIB     := 2.3.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+SPFFT_VER      := 1.0.6
+SPLA_VER       := 1.5.5
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+ifeq ($(USE_ACC), yes)
+   GPUVER         := A100
+   OFFLOAD_TARGET := cuda
+   OFFLOAD_CC     := nvcc
+endif
+
+CC             := mpicc
+CXX            := mpicxx
+FC             := mpifort
+LD             := mpifort
+AR             := ar -r
+
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS         := -O2 -fPIC -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+#  FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifeq ($(USE_ACC), yes)
+   DFLAGS         += -D__DBCSR_ACC
+   DFLAGS         += -D__OFFLOAD_CUDA
+# Possibly no performance gain with PW_CUDA currently
+   DFLAGS         += -D__NO_OFFLOAD_PW
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ifeq ($(USE_ACC), yes)
+      TARGET         := nvidia
+      DFLAGS         += -D__ELPA_NVIDIA_GPU
+   else
+      TARGET         := cpu
+   endif
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SPFFT_VER      := $(strip $(SPFFT_VER))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
+   SPLA_VER       := $(strip $(SPLA_VER))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
+   ifeq ($(USE_ACC), yes)
+      DFLAGS         += -D__OFFLOAD_GEMM
+      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
+      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
+      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
+      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
+   else
+      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
+      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
+      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   endif
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SPFFT_INC)
+   CFLAGS         += -I$(SPLA_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SPFFT
+   DFLAGS         += -D__SPLA
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(SPLA_LIB)/libspla.a
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   ifeq ($(USE_ACC), yes)
+      USE_COSMA      := $(USE_COSMA)-cuda
+   endif
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+      ifeq ($(USE_ACC), yes)
+         LIBS           += -lTiled-MM
+      endif
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+      ifeq ($(USE_ACC), yes)
+         LIBS           += $(COSMA_LIB)/libTiled-MM.a
+      endif
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      ifeq ($(USE_ACC), yes)
+         LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+#        LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -lc10_cuda -ltorch_cpu -ltorch_cuda -ltorch
+      else
+         LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+      endif
+   endif
+endif
+
+CFLAGS         += $(DFLAGS)
+
+FCFLAGS        := $(CFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+ifneq ($(CUDA_HOME),)
+   CFLAGS         += -I$(CUDA_HOME)/include
+   FCFLAGS        += -I$(CUDA_HOME)/include
+   CUDA_LIB       := $(CUDA_HOME)/lib64
+   LDFLAGS        += $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
+else
+   LDFLAGS        += $(FCFLAGS)
+endif
+
+CFLAGS         += $(CFLAGS) -std=c11
+CXXFLAGS       := $(CFLAGS) -std=c++14
+ifeq ($(USE_ACC), yes)
+   OFFLOAD_FLAGS  := $(DFLAGS) -O3 -Xcompiler='-fopenmp' -allow-unsupported-compiler -arch sm_80 -g --std=c++11
+   LIBS           += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
+endif
+
+LIBS           += -lz -ldl -lpthread -lstdc++
+
+# End

arch/Linux-gnu-aarch64-static.ssmp

@@ -0,0 +1,193 @@
+#!/bin/bash
+#
+# CP2K (GNU aarch64) arch file for a serial static ARM64 binary
+#
+# Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
+#              LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, DFTD4 3.6.0,
+#              LIBGRPP 20231225
+#
+# Usage: Source this arch file and then run make as instructed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-libxsmm=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Further checks are performed, if DO_CHECKS=yes is added."; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+GNU_VER        := $(shell gcc -dumpfullversion)
+USE_DFTD4      := 3.6.0
+USE_FFTW       := 3.3.10
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_OPENBLAS   := 0.3.27
+USE_SPGLIB     := 2.3.1
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := gcc
+CXX            := g++
+FC             := gfortran
+LD             := gfortran
+AR             := ar -r
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+   else
+      LIBS           += $(DFTD4_LIB)/libdftd4.a
+      LIBS           += $(DFTD4_LIB)/libmstore.a
+      LIBS           += $(DFTD4_LIB)/libmulticharge.a
+      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+   endif
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+   LIBS           += $(FFTW_LIB)/libfftw3.a
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+# The LeakSanitizer does not work with static linking
+ifeq ($(DO_CHECKS), yes)
+   LDFLAGS        += $(FCFLAGS)
+else
+   LDFLAGS        += $(FCFLAGS) -static
+endif
+
+LIBS           += -Wl,--whole-archive -lpthread -Wl,--no-whole-archive -ldl -lstdc++
+
+# End

arch/Linux-gnu-aarch64.psmp

@@ -0,0 +1,430 @@
+#!/bin/bash
+#
+# CP2K (GNU aarch64) arch file for Linux clusters
+#
+# Tested with: GNU 14.1.0, MPICH 4.0.3, 
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.27,
+#              FFTW 3.3.10, HDF5 1.14.2,
+#              LIBINT 2.6.0, LIBXC 6.2.2,
+#              ELPA 2024.03.001, PLUMED 2.9.0,
+#              SPGLIB 2.3.1, LIBVORI 220621,
+#              GSL 2.7, COSMA 2.6.6, SIRIUS 7.5.2,
+#              LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
+#              DFTD4 3.6.0
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation} --with-libxsmm=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K only with shared libraries using"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   echo; \
+   echo "Run always the following command before using the CP2K binary"; \
+   echo "   source ${PWD}/tools/toolchain/install/setup"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+GNU_VER        := $(shell gcc -dumpfullversion)
+USE_COSMA      := 2.6.6
+USE_DFTD4      := 3.6.0
+USE_ELPA       := 2024.03.001
+USE_FFTW       := 3.3.10
+USE_HDF5       := 1.14.2
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+#USE_LIBXSMM    := 1.17
+USE_OPENBLAS   := 0.3.27
+USE_PLUMED     := 2.9.0
+USE_QUIP       := 0.9.10
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.5.2
+USE_SPFFT      := 1.1.0
+USE_SPGLIB     := 2.3.1
+USE_SPLA       := 1.6.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpicc
+FC             := mpifort
+LD             := mpifort
+AR             := ar -r
+
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+   else
+      LIBS           += $(DFTD4_LIB)/libdftd4.a
+      LIBS           += $(DFTD4_LIB)/libmstore.a
+      LIBS           += $(DFTD4_LIB)/libmulticharge.a
+      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+   endif
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_SPFFT),)
+   USE_SPFFT      := $(strip $(USE_SPFFT))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
+   CFLAGS         += -I$(SPFFT_INC)
+   DFLAGS         += -D__SPFFT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+   else
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+   endif
+endif
+
+ifneq ($(USE_SPLA),)
+   USE_SPLA       := $(strip $(USE_SPLA))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
+   CFLAGS         += -I$(SPLA_INC)
+   DFLAGS         += -D__SPLA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+   else
+      LIBS           += $(SPLA_LIB)/libspla.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+   LIBS           += -lsz
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Linux-gnu-x86_64-static.ssmp

@@ -0,0 +1,193 @@
+#!/bin/bash
+#
+# CP2K (GNU) arch file for a serial static x86_64 binary
+#
+# Tested with: GNU 14.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
+#              LIBXC 6.2.2, OpenBLAS 0.3.27, SPGLIB 2.3.1, LIBVORI 220621,
+#              LIBGRPP 20231225, DFTD4 3.6.0
+#
+# Usage: Source this arch file and then run make as instructed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   echo "Found GCC $(gcc -dumpfullversion) compiler"; \
+   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-dftd4; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Further checks are performed, if DO_CHECKS=yes is added, but this disables static linking."; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+TARGET_CPU     := native
+GNU_VER        := $(shell gcc -dumpfullversion)
+USE_DFTD4      := 3.6.0
+USE_FFTW       := 3.3.10
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_OPENBLAS   := 0.3.27
+USE_SPGLIB     := 2.3.1
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := gcc
+CXX            := g++
+FC             := gfortran
+LD             := gfortran
+AR             := ar -r
+
+ifeq ($(TARGET_CPU), generic)
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+else
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU)
+endif
+
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+   FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   LIBS           += $(LIBVORI_LIB)/libvori.a
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   LIBS           += $(LIBXC_LIB)/libxcf03.a
+   LIBS           += $(LIBXC_LIB)/libxc.a
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   LIBS           += $(DFTD4_LIB)/libdftd4.a
+   LIBS           += $(DFTD4_LIB)/libmstore.a
+   LIBS           += $(DFTD4_LIB)/libmulticharge.a
+   LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   LIBS           += $(LIBINT_LIB)/libint2.a
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   LIBS           += $(SPGLIB_LIB)/libsymspg.a
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+   LIBS           += $(FFTW_LIB)/libfftw3.a
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+# The LeakSanitizer does not work with static linking
+ifeq ($(DO_CHECKS), yes)
+   LDFLAGS        += $(FCFLAGS)
+else
+   LDFLAGS        += $(FCFLAGS) -static
+endif
+
+LIBS           += -Wl,--whole-archive -lpthread -ldl -Wl,--no-whole-archive -lstdc++
+
+# End

arch/Linux-gnu-x86_64.psmp

@@ -0,0 +1,462 @@
+#!/bin/bash
+#
+# CP2K (GNU x86_64) arch file for Linux clusters
+#
+# Tested with: GNU 14.1.0, MPICH 4.0.3 and OpenMPI 5.0.5,
+#              ScaLAPACK 2.2.1, OpenBLAS 0.3.27,
+#              FFTW 3.3.10, ELPA 2024.03.001, HDF5 1.14.2,
+#              LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0,
+#              SPGLIB 2.3.1, LIBVORI 220621, GSL 2.7,
+#              COSMA 2.6.6, SIRIUS 7.5.2, LIBTORCH 1.12.1,
+#              LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
+#              DFTD4 3.6.0
+# on the Merlin cluster (PSI)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Optionally, GNU compiler and MPI implementation can be specified as arguments.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   echo "Found GCC $(gcc -dumpfullversion) compiler"; \
+   echo "Building for target CPU ${target_cpu} using ${mpi_implementation}"; \
+   if [[ -n "${1}" ]]; then \
+      module add ${1}; \
+      if [[ -n "${2}" ]]; then \
+         module add ${2}; \
+         module list; \
+         ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}=system; \
+      else \
+         module list; \
+         ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}; \
+      fi; \
+   else \
+      ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation}; \
+   fi; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K only with shared libraries using"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   echo; \
+   echo "Run always the following command before using the CP2K binary"; \
+   echo "   source ${PWD}/tools/toolchain/install/setup"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+GNU_VER        := $(shell gcc -dumpfullversion)
+USE_COSMA      := 2.6.6
+USE_DFTD4      := 3.6.0
+USE_ELPA       := 2024.03.001
+USE_FFTW       := 3.3.10
+USE_HDF5       := 1.14.2
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_LIBXSMM    := 1.17
+USE_OPENBLAS   := 0.3.27
+USE_PLUMED     := 2.9.0
+USE_QUIP       := 0.9.10
+USE_SCALAPACK  := 2.2.1
+USE_SIRIUS     := 7.5.2
+USE_SPFFT      := 1.1.0
+USE_SPGLIB     := 2.3.1
+USE_SPLA       := 1.6.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpicc
+FC             := mpifort
+LD             := mpifort
+AR             := ar -r
+
+ifeq ($(TARGET_CPU), generic)
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
+else
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=$(TARGET_CPU) -mtune=$(TARGET_CPU)
+endif
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__HAS_IEEE_EXCEPTIONS
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+#  CFLAGS_DEBUG   := -fsanitize=address
+   CFLAGS_DEBUG   := -fsanitize=leak
+#  FCFLAGS_DEBUG  := -fcheck=bounds,do,recursion,pointer
+   FCFLAGS_DEBUG  += -fcheck=all,no-array-temps
+   FCFLAGS_DEBUG  += -ffpe-trap=invalid,overflow,zero
+   FCFLAGS_DEBUG  += -fimplicit-none
+   FCFLAGS_DEBUG  += -finit-derived
+   FCFLAGS_DEBUG  += -finit-real=snan
+   FCFLAGS_DEBUG  += -finit-integer=-42
+   FCFLAGS_DEBUG  += -finline-matmul-limit=0
+   WFLAGS         := -Werror=aliasing
+   WFLAGS         += -Werror=ampersand
+   WFLAGS         += -Werror=c-binding-type
+   WFLAGS         += -Werror=conversion
+   WFLAGS         += -Werror=intrinsic-shadow
+   WFLAGS         += -Werror=intrinsics-std
+   WFLAGS         += -Werror=line-truncation
+   WFLAGS         += -Wrealloc-lhs
+   WFLAGS         += -Werror=tabs
+   WFLAGS         += -Werror=target-lifetime
+   WFLAGS         += -Werror=underflow
+   WFLAGS         += -Werror=unused-but-set-variable
+   WFLAGS         += -Werror=unused-dummy-argument
+   WFLAGS         += -Werror=unused-variable
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_QUIP),)
+   USE_QUIP       := $(strip $(USE_QUIP))
+   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
+   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
+   CFLAGS         += -I$(QUIP_INC)
+   DFLAGS         += -D__QUIP
+   LIBS           += $(QUIP_LIB)/libquip_core.a
+   LIBS           += $(QUIP_LIB)/libatoms.a
+   LIBS           += $(QUIP_LIB)/libFoX_sax.a
+   LIBS           += $(QUIP_LIB)/libFoX_common.a
+   LIBS           += $(QUIP_LIB)/libFoX_utils.a
+   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
+   CFLAGS         += -I$(DFTD4_INC)/dftd4/GNU-$(GNU_VER)
+   DFLAGS         += -D__DFTD4
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+   else
+      LIBS           += $(DFTD4_LIB)/libdftd4.a
+      LIBS           += $(DFTD4_LIB)/libmstore.a
+      LIBS           += $(DFTD4_LIB)/libmulticharge.a
+      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+   endif
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_SPFFT),)
+   USE_SPFFT      := $(strip $(USE_SPFFT))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
+   CFLAGS         += -I$(SPFFT_INC)
+   DFLAGS         += -D__SPFFT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+   else
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+   endif
+endif
+
+ifneq ($(USE_SPLA),)
+   USE_SPLA       := $(strip $(USE_SPLA))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
+   CFLAGS         += -I$(SPLA_INC)
+   DFLAGS         += -D__SPLA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+   else
+      LIBS           += $(SPLA_LIB)/libspla.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_FFTW),)
+   USE_FFTW       := $(strip $(USE_FFTW))
+   FFTW_INC       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/include
+   FFTW_LIB       := $(INSTALL_PATH)/fftw-$(USE_FFTW)/lib
+   CFLAGS         += -I$(FFTW_INC)
+   DFLAGS         += -D__FFTW3
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(FFTW_LIB) -L$(FFTW_LIB) -lfftw3_mpi -lfftw3_omp -lfftw3
+   else
+      LIBS           += $(FFTW_LIB)/libfftw3_mpi.a
+      LIBS           += $(FFTW_LIB)/libfftw3_omp.a
+      LIBS           += $(FFTW_LIB)/libfftw3.a
+   endif
+endif
+
+ifneq ($(USE_SCALAPACK),)
+   SCALAPACK_LIB  := $(INSTALL_PATH)/scalapack-$(USE_SCALAPACK)/lib
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SCALAPACK_LIB) -L$(SCALAPACK_LIB) -lscalapack
+   else
+      LIBS           += $(SCALAPACK_LIB)/libscalapack.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifneq ($(USE_OPENBLAS),)
+   USE_OPENBLAS   := $(strip $(USE_OPENBLAS))
+   OPENBLAS_INC   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/include
+   OPENBLAS_LIB   := $(INSTALL_PATH)/openblas-$(USE_OPENBLAS)/lib
+   CFLAGS         += -I$(OPENBLAS_INC)
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(OPENBLAS_LIB) -L$(OPENBLAS_LIB) -lopenblas
+   else
+      LIBS           += $(OPENBLAS_LIB)/libopenblas.a
+   endif
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+   endif
+endif
+
+CFLAGS         += $(DFLAGS) $(CFLAGS_DEBUG)
+
+CXXFLAGS       := $(CFLAGS) --std=c++14
+
+FCFLAGS        := $(CFLAGS) $(FCFLAGS_DEBUG) $(WFLAGS)
+ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
+   FCFLAGS        += -fallow-argument-mismatch
+endif
+FCFLAGS        += -fbacktrace
+FCFLAGS        += -ffree-form
+FCFLAGS        += -ffree-line-length-none
+FCFLAGS        += -fno-omit-frame-pointer
+FCFLAGS        += -std=f2008
+
+LDFLAGS        += $(FCFLAGS)
+
+LIBS           += -lz -ldl -lstdc++
+
+# End

arch/Linux-intel-x86_64-minimal.psmp

@@ -0,0 +1,57 @@
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) minimal arch file for Linux clusters
+#
+# Tested with: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.5.0
+
+# Usage: Source this arch file after the module for Intel/MKL has been loaded if needed.
+#
+# Last update: 08.08.2022
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} realclean; \
+   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}; \
+   return
+
+CC        = mpiicc
+FC        = mpiifort
+LD        = mpiifort
+AR        = ar -r
+
+CFLAGS    = -O2 -qopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost
+
+DFLAGS    = -D__FFTW3
+DFLAGS   += -D__MAX_CONTR=4
+DFLAGS   += -D__MKL
+DFLAGS   += -D__parallel
+
+FCFLAGS   = $(CFLAGS) $(DFLAGS)
+FCFLAGS  += -diag-disable=8291
+FCFLAGS  += -diag-disable=8293
+FCFLAGS  += -fpp
+FCFLAGS  += -free
+FCFLAGS  += -I$(MKLROOT)/include
+FCFLAGS  += -I$(MKLROOT)/include/fftw
+
+LDFLAGS   = $(FCFLAGS) -static-intel -static_mpi
+LDFLAGS_C = -nofor-main
+
+MKL_LIB   = $(MKLROOT)/lib/intel64
+
+LIBS      = $(MKL_LIB)/libmkl_scalapack_lp64.a
+LIBS     += -Wl,--start-group
+LIBS     += $(MKL_LIB)/libmkl_intel_lp64.a
+LIBS     += $(MKL_LIB)/libmkl_sequential.a
+LIBS     += $(MKL_LIB)/libmkl_core.a
+LIBS     += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+LIBS     += -Wl,--end-group
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<

arch/Linux-intel-x86_64.psmp

@@ -0,0 +1,405 @@
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) arch file for Linux clusters
+#
+# Tested with: Intel 22.2, 2021.13, Intel MPI, Intel MKL,
+#              LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2024.03.001,
+#              PLUMED 2.9.0, SPGLIB 2.3.1, LIBVORI 220621,
+#              GSL 2.7, COSMA 2.6.6, HDF5 1.14.2, SIRIUS 7.5.2,
+#              LIBGRPP 20231225, SPFFT 1.1.0, SPLA 1.6.1,
+#              DFTD4 3.6.0
+# on the Merlin cluster (PSI)
+#
+# Usage: Source this arch file and then run make as instructed.
+#        A full toolchain installation is performed as default.
+#        Optionally, the Intel compiler version can be specified as argument.
+#        Replace or adapt the "module add" commands below if needed.
+#
+# Last update: 04.08.2024
+#
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   cd tools/toolchain; \
+   rm -rf build; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   if [[ -n "${1}" ]]; then \
+      module add ${1}; \
+      module list; \
+   fi; \
+   ./install_cp2k_toolchain.sh --install-all -j${maxtasks} --no-arch-files --target-cpu=${target_cpu} --with-intelmpi --with-mkl --with-libtorch=no; \
+   source ./install/setup; \
+   cd ../..; \
+   echo; \
+   echo "Check the output above for error messages and consistency!"; \
+   echo; \
+   echo "If everything is OK, you can build a CP2K production binary with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo; \
+   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
+   echo "or build CP2K only with shared libraries using"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} SHARED=yes"; \
+   echo "or build CP2K as a library with"; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
+   echo; \
+   echo "Run always the following command before using the CP2K binary"; \
+   echo "   source ${PWD}/tools/toolchain/install/setup"; \
+   echo; \
+   return
+
+# Set options
+DO_CHECKS      := no
+SHARED         := no
+TARGET_CPU     := native
+USE_COSMA      := 2.6.6
+USE_DFTD4      := 3.6.0
+USE_ELPA       := 2024.03.001
+USE_HDF5       := 1.14.2
+USE_LIBGRPP    := 20231225
+USE_LIBINT     := 2.6.0
+USE_LIBPEXSI   := 1.2.0
+#USE_LIBTORCH   := 1.12.1
+USE_LIBVORI    := 220621
+USE_LIBXC      := 6.2.2
+USE_LIBXSMM    := 1.17
+USE_PLUMED     := 2.9.0
+USE_SIRIUS     := 7.5.2
+USE_SPFFT      := 1.1.0
+USE_SPGLIB     := 2.3.1
+USE_SPLA       := 1.6.1
+# Only needed for SIRIUS
+LIBVDWXC_VER   := 0.4.0
+# Only needed for LIBPEXSI
+SCOTCH_VER     := 6.0.0
+SUPERLU_VER    := 6.1.0
+
+LMAX           := 5
+MAX_CONTR      := 4
+
+CC             := mpiicc
+FC             := mpiifort
+LD             := mpiifort
+AR             := ar -r
+
+ifeq ($(strip $(TARGET_CPU)), native)
+   CFLAGS         := -O2 -fPIC -fp-model precise -funroll-loops -g -qopenmp -qopenmp-simd -traceback -xHost
+else
+   CFLAGS         := -O2 -fPIC -fp-model precise -funroll-loops -g -mtune=$(TARGET_CPU) -qopenmp -qopenmp-simd -traceback
+endif
+CFLAGS         += -diag-disable=10448
+
+DFLAGS         := -D__parallel
+DFLAGS         += -D__MKL
+DFLAGS         += -D__FFTW3
+DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
+
+INSTALL_PATH   := $(PWD)/tools/toolchain/install
+
+MKL_LIB        := $(MKLROOT)/lib/intel64
+
+ifeq ($(SHARED), yes)
+   LD_SHARED      := $(FC) -shared
+   CFLAGS         += -fPIC
+   LDFLAGS        := -Wl,--enable-new-dtags
+   CP2K_LIB       := $(PWD)/lib/$(ARCH)/$(ONEVERSION)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)
+   LDFLAGS        += -Wl,-rpath=$(CP2K_LIB)/exts/dbcsr
+else
+   LDFLAGS        := -static-intel
+endif
+
+# Settings for regression testing
+ifeq ($(DO_CHECKS), yes)
+   DFLAGS         += -D__CHECK_DIAG
+endif
+
+ifneq ($(USE_PLUMED),)
+   USE_PLUMED     := $(strip $(USE_PLUMED))
+   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
+   DFLAGS         += -D__PLUMED2
+   USE_GSL        := 2.7
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(PLUMED_LIB) -L$(PLUMED_LIB) -lplumed -lplumedKernel
+   else
+      LIBS           += $(PLUMED_LIB)/libplumed.a
+   endif
+endif
+
+ifneq ($(USE_ELPA),)
+   USE_ELPA       := $(strip $(USE_ELPA))
+   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/include/elpa_openmp-$(USE_ELPA)
+   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/cpu/lib
+   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+   DFLAGS         += -D__ELPA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(ELPA_LIB) -L$(ELPA_LIB) -lelpa_openmp
+   else
+      LIBS           += $(ELPA_LIB)/libelpa_openmp.a
+   endif
+endif
+
+ifneq ($(USE_LIBPEXSI),)
+   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
+   SCOTCH_VER     := $(strip $(SCOTCH_VER))
+   SUPERLU_VER    := $(strip $(SUPERLU_VER))
+   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
+   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
+   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
+   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
+   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
+   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
+   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
+   DFLAGS         += -D__LIBPEXSI
+   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
+   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
+   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
+   LIBS           += $(SCOTCH_LIB)/libptscotch.a
+   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
+   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
+   LIBS           += $(SCOTCH_LIB)/libscotch.a
+endif
+
+ifneq ($(USE_LIBVORI),)
+   USE_LIBVORI    := $(strip $(USE_LIBVORI))
+   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
+   DFLAGS         += -D__LIBVORI
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBVORI_LIB) -L$(LIBVORI_LIB) -lvori
+   else
+      LIBS           += $(LIBVORI_LIB)/libvori.a
+   endif
+endif
+
+ifneq ($(USE_LIBXC),)
+   USE_LIBXC      := $(strip $(USE_LIBXC))
+   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
+   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
+   CFLAGS         += -I$(LIBXC_INC)
+   DFLAGS         += -D__LIBXC
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXC_LIB) -L$(LIBXC_LIB) -lxcf03 -lxc
+   else
+      LIBS           += $(LIBXC_LIB)/libxcf03.a
+      LIBS           += $(LIBXC_LIB)/libxc.a
+   endif
+endif
+
+ifneq ($(USE_DFTD4),)
+   USE_DFTD4      := $(strip $(USE_DFTD4))
+   DFTD4_INC      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/include
+   DFTD4_LIB      := $(INSTALL_PATH)/dftd4-$(USE_DFTD4)/lib64
+   CFLAGS         += -I$(shell ls -d $(DFTD4_INC)/dftd4/Intel-*)
+   DFLAGS         += -D__DFTD4
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(DFTD4_LIB) -L$(DFTD4_LIB) -ldftd4 -lmstore -lmulticharge -lmctc-lib
+   else
+      LIBS           += $(DFTD4_LIB)/libdftd4.a
+      LIBS           += $(DFTD4_LIB)/libmstore.a
+      LIBS           += $(DFTD4_LIB)/libmulticharge.a
+      LIBS           += $(DFTD4_LIB)/libmctc-lib.a
+   endif
+endif
+
+ifneq ($(USE_LIBGRPP),)
+   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
+   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
+   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
+   CFLAGS         += -I$(LIBGRPP_INC)
+   DFLAGS         += -D__LIBGRPP
+   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
+endif
+
+ifneq ($(USE_LIBINT),)
+   USE_LIBINT     := $(strip $(USE_LIBINT))
+   LMAX           := $(strip $(LMAX))
+   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
+   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
+   CFLAGS         += -I$(LIBINT_INC)
+   DFLAGS         += -D__LIBINT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBINT_LIB) -L$(LIBINT_LIB) -lint2
+   else
+      LIBS           += $(LIBINT_LIB)/libint2.a
+   endif
+endif
+
+ifneq ($(USE_SPGLIB),)
+   USE_SPGLIB     := $(strip $(USE_SPGLIB))
+   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
+   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
+   CFLAGS         += -I$(SPGLIB_INC)
+   DFLAGS         += -D__SPGLIB
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPGLIB_LIB) -L$(SPGLIB_LIB) -lsymspg
+   else
+      LIBS           += $(SPGLIB_LIB)/libsymspg.a
+   endif
+endif
+
+ifneq ($(USE_LIBXSMM),)
+   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
+   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
+   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
+   CFLAGS         += -I$(LIBXSMM_INC)
+   DFLAGS         += -D__LIBXSMM
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(LIBXSMM_LIB) -L$(LIBXSMM_LIB) -lxsmmf -lxsmm
+   else
+      LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
+      LIBS           += $(LIBXSMM_LIB)/libxsmm.a
+   endif
+endif
+
+ifneq ($(USE_SIRIUS),)
+   USE_SIRIUS     := $(strip $(USE_SIRIUS))
+   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
+   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
+   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
+   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
+   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
+   CFLAGS         += -I$(LIBVDWXC_INC)
+   CFLAGS         += -I$(SIRIUS_INC)
+   DFLAGS         += -D__LIBVDWXC
+   DFLAGS         += -D__SIRIUS
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SIRIUS_LIB) -L$(SIRIUS_LIB) -lsirius
+      LIBS           += -Wl,-rpath=$(LIBVDWXC_LIB) -L$(LIBVDWXC_LIB) -lvdwxc
+   else
+      LIBS           += $(SIRIUS_LIB)/libsirius.a
+      LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
+   endif
+endif
+
+ifneq ($(USE_SPFFT),)
+   USE_SPFFT      := $(strip $(USE_SPFFT))
+   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
+   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
+   CFLAGS         += -I$(SPFFT_INC)
+   DFLAGS         += -D__SPFFT
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPFFT_LIB) -L$(SPFFT_LIB) -lspfft
+   else
+      LIBS           += $(SPFFT_LIB)/libspfft.a
+   endif
+endif
+
+ifneq ($(USE_SPLA),)
+   USE_SPLA       := $(strip $(USE_SPLA))
+   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
+   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
+   CFLAGS         += -I$(SPLA_INC)
+   DFLAGS         += -D__SPLA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(SPLA_LIB) -L$(SPLA_LIB) -lspla
+   else
+      LIBS           += $(SPLA_LIB)/libspla.a
+   endif
+endif
+
+ifneq ($(USE_HDF5),)
+   USE_HDF5       := $(strip $(USE_HDF5))
+   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
+   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
+   CFLAGS         += -I$(HDF5_INC)
+   DFLAGS         += -D__HDF5
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath,$(HDF5_LIB) -L$(HDF5_LIB) -lhdf5_fortran -lhdf5
+   else
+      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
+      LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.a
+      LIBS           += $(HDF5_LIB)/libhdf5.a
+   endif
+endif
+
+ifneq ($(USE_COSMA),)
+   USE_COSMA      := $(strip $(USE_COSMA))
+   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
+   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
+   CFLAGS         += -I$(COSMA_INC)
+   DFLAGS         += -D__COSMA
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(COSMA_LIB) -L$(COSMA_LIB) -lcosma_prefixed_pxgemm -lcosma -lcosta
+   else
+      LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
+      LIBS           += $(COSMA_LIB)/libcosma.a
+      LIBS           += $(COSMA_LIB)/libcosta.a
+   endif
+endif
+
+ifneq ($(USE_GSL),)
+   USE_GSL        := $(strip $(USE_GSL))
+   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
+   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
+   CFLAGS         += -I$(GSL_INC)
+   DFLAGS         += -D__GSL
+   ifeq ($(SHARED), yes)
+      LIBS           += -Wl,-rpath=$(GSL_LIB) -L$(GSL_LIB) -lgsl
+   else
+      LIBS           += $(GSL_LIB)/libgsl.a
+   endif
+endif
+
+ifeq ($(SHARED), yes)
+   LIBS           += -Wl,-rpath=$(MKL_LIB) -L$(MKL_LIB) -lmkl_scalapack_lp64
+   LIBS           += -Wl,--start-group
+   LIBS           += -lmkl_intel_lp64
+   LIBS           += -lmkl_sequential
+   LIBS           += -lmkl_core
+   LIBS           += -lmkl_blacs_intelmpi_lp64
+   LIBS           += -Wl,--end-group
+else
+   LIBS           += $(MKL_LIB)/libmkl_scalapack_lp64.a
+   LIBS           += -Wl,--start-group
+   LIBS           += $(MKL_LIB)/libmkl_intel_lp64.a
+   LIBS           += $(MKL_LIB)/libmkl_sequential.a
+   LIBS           += $(MKL_LIB)/libmkl_core.a
+   LIBS           += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
+   LIBS           += -Wl,--end-group
+endif
+
+ifeq ($(shell [ $(shell ldd --version | head -n 1 | tr -s '.' '\n' | tail -n 1) -ge 27 ] && echo yes), yes)
+   ifneq ($(USE_LIBTORCH),)
+      USE_LIBTORCH   := $(strip $(USE_LIBTORCH))
+      LIBTORCH_INC   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/include
+      LIBTORCH_LIB   := $(INSTALL_PATH)/libtorch-$(USE_LIBTORCH)/lib
+      CFLAGS         += -I$(LIBTORCH_INC)
+      DFLAGS         += -D__LIBTORCH
+      LIBS           += -Wl,-rpath=$(LIBTORCH_LIB) -L$(LIBTORCH_LIB) -lc10 -ltorch_cpu -ltorch
+   endif
+endif
+
+CFLAGS         += $(DFLAGS)
+CFLAGS         += -I$(MKLROOT)/include
+CFLAGS         += -I$(MKLROOT)/include/fftw
+
+CXXFLAGS       := $(CFLAGS) -std=c++14
+
+FCFLAGS        := $(CFLAGS)
+FCFLAGS        += -diag-disable=8291
+FCFLAGS        += -diag-disable=8293
+FCFLAGS        += -fpp
+FCFLAGS        += -fpscomp logicals
+FCFLAGS        += -free
+#FCFLAGS        += -std08
+
+LDFLAGS        += $(FCFLAGS)
+LDFLAGS_C      := -nofor-main
+
+LIBS           += -lz -lstdc++
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
+# Required due to SEGFAULTS occurring for higher optimisation levels
+paw_basis_types.o: paw_basis_types.F
+	$(FC) -c $(subst O2,O1,$(FCFLAGS)) $<
+# Reduce compilation time
+hfx_contraction_methods.o: hfx_contraction_methods.F
+	$(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $<
+
+# End

arch/Linux-x86-64-gfortran-opencl.psmp

@@ -0,0 +1,88 @@
+# Tested with: GFortran 9.4.0, Intel MPI, Intel MKL,
+#              LIBINT 2.6.0, LIBXC 5.1.6, ELPA 2021.05.002,
+#              PLUMED 2.7.2, LIBXSMM
+
+CC          = mpicc
+FC          = mpifort
+LD          = mpifort
+AR          = gcc-ar -r
+
+GPUVER      = P100
+OFFLOAD_TARGET = opencl
+
+GNU_PATH   ?= $(HOME)
+MPI_PATH   ?= $(GNU_PATH)
+
+include       $(MPI_PATH)/plumed2/gnu/lib/plumed/src/lib/Plumed.inc.static
+
+BLAS_INC    = $(MKLROOT)/include
+BLAS_LIB    = -Wl,--start-group \
+                $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
+                $(MKLROOT)/lib/intel64/libmkl_gf_lp64.a \
+                $(MKLROOT)/lib/intel64/libmkl_core.a \
+                $(MKLROOT)/lib/intel64/libmkl_gnu_thread.a \
+                $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
+              -Wl,--end-group
+
+# ELPA 2021.05.002
+ELPA_INC    = $(MPI_PATH)/elpa/gnu/include/elpa
+ELPA_LIB    = $(MPI_PATH)/elpa/gnu/lib
+
+LIBINT_INC  = $(GNU_PATH)/libint/gnu/include
+LIBINT_LIB  = $(GNU_PATH)/libint/gnu/lib
+
+LIBXC_INC   = $(GNU_PATH)/libxc/gnu/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/gnu/lib
+
+LIBXSMM_INC = $(GNU_PATH)/libxsmm/include
+LIBXSMM_LIB = $(GNU_PATH)/libxsmm/lib
+
+CFLAGS      = -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -march=native -mtune=native
+
+DFLAGS     += -D__DBCSR_ACC
+DFLAGS     += -D__ELPA
+DFLAGS     += -D__MKL -D__FFTW3
+DFLAGS     += -D__LIBINT -D__MAX_CONTR=4
+DFLAGS     += -D__LIBXC
+DFLAGS     += -D__LIBXSMM
+DFLAGS     += -D__PLUMED2
+DFLAGS     += -D__parallel
+#DFLAGS     += -D__CHECK_DIAG
+
+FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -fbacktrace
+FCFLAGS    += -ffree-form
+FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -fno-omit-frame-pointer
+FCFLAGS    += -std=f2008
+FCFLAGS    += -I$(BLAS_INC) -I$(BLAS_INC)/fftw
+FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+FCFLAGS    += -I$(LIBINT_INC)
+FCFLAGS    += -I$(LIBXC_INC)
+FCFLAGS    += -I$(LIBXSMM_INC)
+
+LDFLAGS     = $(CFLAGS) -static-libgfortran
+
+LIBS        = $(PLUMED_DEPENDENCIES) -lz
+LIBS       += $(ELPA_LIB)/libelpa.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
+LIBS       += $(LIBXC_LIB)/libxc.a
+LIBS       += $(LIBINT_LIB)/libint2.a
+LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
+LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+LIBS       += $(BLAS_LIB)
+LIBS       += -ldl -lstdc++
+
+# collect header and/or library from non-default location
+ifeq (,$(CUDATOOLKIT_HOME))
+  CUDATOOLKIT_HOME := $(NVSDKCOMPUTE_ROOT)
+endif
+ifeq (,$(CUDATOOLKIT_HOME))
+  NVCC := $(call which,nvcc)
+  CUDATOOLKIT_HOME := $(if $(NVCC),$(abspath $(dir $(NVCC))/..))
+endif
+ifneq (,$(CUDATOOLKIT_HOME))
+  LDFLAGS += -L$(CUDATOOLKIT_HOME)/lib64
+  LDFLAGS += -Wl,-rpath=$(CUDATOOLKIT_HOME)/lib64
+endif
+LIBS += -lOpenCL

arch/Linux-x86-64-gfortran.dumpast

@@ -0,0 +1,20 @@
+#
+# gfortran arch file, recommended to use gfortran >= 4.6
+# building libraries (fftw3, libint, libxc, scalapack, smm) is needed to use this arch file
+# sdbg is intended for serial code development, not production
+#
+CC       = cc
+FC       = gfortran
+LD       = gfortran
+AR       = ar -r
+
+DFLAGS   =
+FCFLAGS  = -O0 -fstrict-aliasing -fbacktrace -g -fbounds-check -ffree-form -fdump-fortran-original -fopenmp $(DFLAGS) 
+CFLAGS   = -fopenmp $(DFLAGS)
+LDFLAGS  = $(FCFLAGS)
+LIBS     = -lopenblas
+
+FCLOGPIPE =  > $(notdir $<).ast
+
+export LC_ALL=C
+#EOF

arch/Linux-x86-64-mingw64-minimal.sopt

@@ -0,0 +1,22 @@
+# This configuration was tested on a Centos 7 with the EPEL repository configured
+# and a Fedora 29 Docker image with the following packages installed:
+#   mingw64-gcc-gfortran mingw64-gcc-c++ mingw64-winpthreads-static
+# OpenBLAS was built with the following command:
+#   make BINARY=64 CC=x86_64-w64-mingw32-gcc FC=x86_64-w64-mingw32-gfortran HOSTCC=gcc TARGET=CORE2
+# The result is a minimal standalone binary running on Windows when built with
+#   make OPENBLAS_LIBPATH=<path to OpenBLAS> ARCH=Linux-x86-64-mingw64-minimal VERSION=sopt
+# If you do not have a Fedora or Centos yet but have Docker, you can use the following two commands
+# to build CP2K via a Fedora Docker container:
+#   docker build -f tools/docker/Dockerfile.build_mingw64 -t cp2k/mingw64:latest tools/docker
+#   docker run --rm -v $(pwd):/cp2k --user $(id -u):$(id -g) cp2k/mingw64
+CC          = x86_64-w64-mingw32-gcc
+CXX         = x86_64-w64-mingw32-g++
+FC          = x86_64-w64-mingw32-gfortran
+LD          = x86_64-w64-mingw32-gfortran
+AR          = x86_64-w64-mingw32-ar -r
+DFLAGS      = -D__NO_STATM_ACCESS -D__NO_SOCKETS -D__MINGW
+CFLAGS      = $(DFLAGS) -O2
+FCFLAGS     = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
+              -ftree-vectorize -funroll-loops -std=f2008
+LDFLAGS     = $(FCFLAGS) -static
+LIBS	    = $(OPENBLAS_LIBPATH)/libopenblas.a

arch/Linux-x86-64-nvhpc.ssmp

@@ -0,0 +1,11 @@
+CC          = nvc
+CXX         = nvc++
+AR          = ar -r
+FC          = nvfortran
+LD          = nvfortran
+
+CFLAGS      = -mp --diag_suppress=const_var_in_C_const_expr,unrecognized_gcc_pragma,code_is_unreachable
+FCFLAGS     = -mp -Mbackslash -silent
+CXXFLAGS    = -mp
+LDFLAGS     = -mp
+LIBS        = -lopenblas -fortranlibs -c++libs

arch/minimal.sdbg

@@ -0,0 +1,12 @@
+# Minimal arch file for CP2K, with minimal dependencies.
+# With this setup, all of CP2K can be pasted together in a single .f90 file:
+# https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz
+CC          = gcc -g
+CXX         = g++ -g
+AR          = ar -r
+FC          = gfortran -g
+LD          = gfortran
+CFLAGS      = -fopenmp
+FCFLAGS     = -fopenmp -ffree-form
+LDFLAGS     = -fopenmp
+LIBS        = -lopenblas

benchmarks/CI/H2O-128_md.inp

@@ -1,457 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
-  PROJECT H2O-128_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 15.6404 15.6404 15.6404
-    &END CELL
-    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
-    &COORD
-      O       4.963362       8.433745       6.522726
-      O       8.071195      10.247451      13.276063
-      O      13.850862      12.652854      15.313528
-      O      10.628770      14.045936      13.059901
-      O       6.325463      12.328145       3.498946
-      O       3.583600      12.446390       8.539707
-      O      14.871126      15.358423       8.766155
-      O      13.901523      10.863702       1.750201
-      O      14.067166       0.862917       3.662820
-      O      10.133858      15.114355       5.659292
-      O      12.335899      11.027651      13.245276
-      O      11.020881       3.916524       5.030404
-      O       9.394684       6.531654       5.826834
-      O      11.080390       7.885268       7.198950
-      O       8.896688       8.249600       3.615318
-      O       7.353156       1.137779       5.346406
-      O      14.726780       7.918215      10.773641
-      O       1.861458      11.989979       2.208095
-      O       5.043121       6.543380       9.229162
-      O       8.759694      11.116925       3.548469
-      O       6.997656       8.373444       9.806165
-      O       6.063005      12.809828       7.806901
-      O      10.366591       5.779853       2.712706
-      O       1.542969       4.767262      12.213947
-      O      10.685570      14.507915       8.519941
-      O      12.849421      13.198702       9.038657
-      O       0.963120      14.402597      12.834647
-      O       7.797670       4.829150      12.447033
-      O       3.835427       3.788119      12.965881
-      O       3.376860       4.479186       1.446663
-      O       2.947460       1.489874       9.046559
-      O       3.108796      14.723769       5.201095
-      O      15.204514       8.599951       0.959433
-      O      15.219684       4.238425      15.684030
-      O       4.100649       1.057601       2.040112
-      O      11.001052       2.229682      10.064311
-      O       0.478278       0.949105       2.102755
-      O      13.497545       5.548164      10.181923
-      O       7.506276       1.277199       9.722916
-      O       7.428299       4.380540       1.411980
-      O       7.928952      14.363028       9.316256
-      O       0.355839      11.996260      13.602596
-      O      10.664734       7.760921      14.011072
-      O       2.130951       6.397562       4.547882
-      O       6.997688       7.117398      14.170903
-      O       9.843852       1.807540       1.906473
-      O       4.765738       9.146359       2.409067
-      O       4.102297       1.274905       6.068037
-      O      15.014340      11.743955       4.053518
-      O      12.695114      13.021970       5.787211
-      O      13.858302       3.507332       4.146316
-      O       7.022070      10.109293       7.424303
-      O       5.539291       5.159365       2.927469
-      O       9.768643      11.517745      11.838411
-      O      10.503632       1.060928      12.343495
-      O       5.637836      14.137294       5.298814
-      O      13.230577      15.494257      12.417538
-      O      10.087712      12.367132       5.676113
-      O       3.823444      11.248314       3.611973
-      O       2.764628       9.932668      12.219621
-      O       6.337327       1.214539      14.384465
-      O       9.932541      13.322345       2.141626
-      O       8.026468       1.856250      12.446566
-      O      12.678267       4.212245       7.543967
-      O      13.171058       4.494997       1.771265
-      O       1.270597      13.402991       7.043142
-      O       2.561666      15.503539      15.004783
-      O       9.418846       5.882450       0.091388
-      O      13.279532       8.467153      13.191095
-      O      14.784685      10.103797       9.128104
-      O       5.420783       3.626432      15.485019
-      O       5.484596       2.586023       3.716333
-      O      13.407464       7.649770       5.701169
-      O      14.491627       2.828827      13.502603
-      O       6.975558       5.474364       6.932584
-      O       3.311237       6.301528       6.829047
-      O       0.998842       3.600800       9.862514
-      O       9.866483      10.306933       7.180898
-      O       2.074137      10.679976      15.509320
-      O      11.018416       9.906723       0.630304
-      O       1.183950       1.843702       7.098684
-      O      14.873704       5.527544       6.848733
-      O       2.173299       7.943131       2.110457
-      O       4.449383      11.930616      11.079086
-      O       1.710425      14.756574      10.096897
-      O       6.694784       0.922595       1.239003
-      O       4.564438      11.918442      15.363533
-      O       5.477639       4.707670      11.065326
-      O      11.342444       0.223097       3.577043
-      O       7.426077      12.972512      11.521810
-      O      11.491853       1.563182       7.107076
-      O       4.794353       4.113581       6.561312
-      O      11.305735       3.619278       0.282229
-      O       1.481140       5.957409       8.624482
-      O       0.119546      10.931817       6.783795
-      O       2.484663       6.791214      15.186771
-      O      13.950657      12.916459      11.346835
-      O       6.051702      14.320089      13.213208
-      O       2.417817      14.602343       2.749723
-      O       3.040699      10.496700       6.149311
-      O       8.648120       3.218837       3.744312
-      O       5.305757       2.668899       9.163911
-      O       6.031135       7.542813       4.011356
-      O      15.264572       0.530244      15.103544
-      O       1.202379      11.443873      10.338401
-      O      14.305770       2.092612      10.350492
-      O       7.239758      12.387106      14.813865
-      O       7.341353       9.684340       0.723854
-      O       5.857541       9.676357      11.912006
-      O      15.332365       7.094962      14.318822
-      O      10.447327       8.207812       9.585339
-      O       9.866363       4.445989      10.955351
-      O      13.658983       0.219428       6.214705
-      O       7.322356      13.965677       1.578063
-      O       0.644540       4.039583       5.338294
-      O      11.742745      10.899134       8.906616
-      O       0.863237       3.520934       2.306355
-      O      12.841333      10.018102       4.330247
-      O       8.609050       2.288503       7.430427
-      O      11.067694      12.559978      15.366360
-      O      11.923672       3.212040      13.107757
-      O      11.306237       6.632227      11.461951
-      O      12.437417       7.860470       2.936097
-      O       1.645609       7.437039      11.743266
-      O      10.045665       4.639989       7.951130
-      O       3.297915      13.397525      13.230354
-      O       2.464454       1.557718      12.716823
-      O       4.302185       8.124888      13.787389
-      H       4.581468       7.718593       7.031593
-      H       5.435252       7.997984       5.813033
-      H       8.381737       9.538324      13.839031
-      H       7.875012      10.964336      13.879239
-      H      14.014609      12.142905      16.106856
-      H      14.391871      12.234836      14.643601
-      H      10.739569      13.533892      13.861004
-      H      10.132364      13.472919      12.475551
-      H       5.425531      12.003488       3.468104
-      H       6.310811      13.012792       4.167733
-      H       2.831114      13.037692       8.558619
-      H       3.397989      11.844750       7.818728
-      H      14.215688      14.710076       8.508709
-      H      14.915685      15.962115       8.024669
-      H      14.442896      10.979475       2.531061
-      H      13.131333      10.387571       2.060586
-      H      13.235552       0.480036       3.383444
-      H      14.167503       0.581424       4.572175
-      H       9.268459      15.423495       5.391430
-      H      10.724909      15.435978       4.978521
-      H      12.682383      11.900242      13.058822
-      H      11.530377      10.974348      12.730956
-      H      10.862047       3.493530       5.874252
-      H      11.866334       3.570906       4.744068
-      H      10.010906       6.860110       6.481524
-      H       9.772826       5.701645       5.536446
-      H      10.713257       8.747058       7.002065
-      H      10.930529       7.769221       8.137196
-      H       9.008071       7.846692       4.476416
-      H       9.404635       7.694874       3.023287
-      H       7.885169       1.417698       6.091281
-      H       6.462912       1.407047       5.572662
-      H      14.465524       8.122806      11.671483
-      H      14.387942       7.036249      10.620165
-      H       1.079976      11.549099       2.541476
-      H       1.854266      11.812527       1.267515
-      H       5.627954       7.254025       9.492195
-      H       5.358566       6.280575       8.364489
-      H       8.728012      10.160756       3.517346
-      H       7.843327      11.389131       3.499416
-      H       7.064983       9.034969       9.117627
-      H       6.681536       8.854422      10.570991
-      H       6.096247      13.255760       6.960573
-      H       5.135401      12.812072       8.043075
-      H      10.251809       4.879805       3.017615
-      H      11.247569       6.019998       2.999828
-      H       2.425379       4.423632      12.353605
-      H       1.622138       5.706596      12.380127
-      H      10.435334      14.464737       7.597038
-      H       9.863861      14.392213       8.997057
-      H      12.151749      13.846631       8.940295
-      H      12.401656      12.354243       8.987406
-      H       1.041376      14.716046      11.933616
-      H       0.431193      15.065997      13.274178
-      H       7.657165       5.609226      12.983662
-      H       7.113550       4.871097      11.778862
-      H       4.492907       4.226503      12.425723
-      H       4.197120       3.813194      13.851760
-      H       3.028991       5.174958       0.888880
-      H       2.608925       4.123752       1.894070
-      H       2.354380       1.561214       8.298628
-      H       2.601814       2.111564       9.687076
-      H       2.496453      14.284442       5.791230
-      H       2.669671      14.716265       4.350599
-      H      14.931000       9.483201       0.711861
-      H      14.543448       8.311558       1.588759
-      H      14.806603       3.662787      15.040418
-      H      15.806913       4.791820      15.169104
-      H       3.487941       1.365078       1.372072
-      H       3.735668       0.223182       2.334673
-      H      10.930358       1.492019      10.670189
-      H      11.783438       2.701109      10.350422
-      H       0.373431       0.943162       1.151333
-      H      -0.331325       0.562024       2.435836
-      H      13.328483       5.602953       9.241365
-      H      13.904987       4.690509      10.302961
-      H       7.979807       1.447145      10.537237
-      H       7.699278       0.361971       9.519594
-      H       7.879980       3.677583       1.878957
-      H       6.921010       4.830270       2.087726
-      H       7.276262      13.850239       8.839522
-      H       7.900170      14.017994      10.208643
-      H       0.566590      12.917379      13.449771
-      H       0.097504      11.663383      12.743127
-      H      10.275806       6.980124      14.405182
-      H      10.496386       7.665796      13.073607
-      H       2.563595       6.556361       3.708934
-      H       1.500251       7.112689       4.631806
-      H       7.206023       7.863029      13.607998
-      H       6.088301       7.261122      14.432801
-      H       9.059286       1.416705       1.521847
-      H       9.511490       2.498088       2.479979
-      H       5.181015       8.567468       3.048333
-      H       3.954045       8.698238       2.171213
-      H       3.323672       1.528105       6.563885
-      H       3.866094       0.442374       5.658975
-      H      14.146610      12.079728       4.278314
-      H      15.272574      11.219653       4.811577
-      H      12.716562      12.455880       6.558777
-      H      11.770411      13.059590       5.542791
-      H      14.153945       2.652228       3.833869
-      H      13.419264       3.899892       3.391747
-      H       6.656515      10.977596       7.255036
-      H       6.361994       9.501768       7.090470
-      H       4.712486       5.080316       2.451678
-      H       5.521694       4.441294       3.560158
-      H       9.189146      10.923676      12.315377
-      H       9.179345      12.154039      11.433330
-      H      10.671879       0.186135      12.693725
-      H       9.549978       1.142946      12.350583
-      H       4.689829      14.268322       5.317390
-      H       5.985844      14.953053       4.938731
-      H      12.546401      14.844149      12.257863
-      H      12.876821      16.308055      12.058620
-      H       9.756019      13.254250       5.814793
-      H       9.607961      12.048315       4.911635
-      H       3.064895      11.422889       3.054873
-      H       4.291140      10.542078       3.166190
-      H       2.001271      10.248909      12.702851
-      H       2.907174      10.590416      11.538974
-      H       5.648267       1.877288      14.431286
-      H       6.585421       1.061461      15.296193
-      H       9.740490      12.519628       2.626387
-      H      10.584255      13.059982       1.491498
-      H       7.455032       1.571433      13.159709
-      H       7.941730       2.809647      12.437319
-      H      13.106722       3.411333       7.241976
-      H      13.240150       4.919265       7.226727
-      H      12.368225       4.300614       1.287626
-      H      13.862495       4.466405       1.109956
-      H       0.601526      14.024395       7.330255
-      H       0.816229      12.561332       7.005843
-      H       2.606189      15.728879      14.075552
-      H       1.751050      15.909700      15.311648
-      H       8.495514       5.631109       0.068638
-      H       9.589849       6.084955       1.011160
-      H      13.316729       9.402787      13.389684
-      H      12.379524       8.213880      13.396205
-      H      13.918259      10.505485       9.192801
-      H      14.676156       9.235384       9.515806
-      H       6.242915       3.976825      15.827883
-      H       4.811725       3.679161      16.221565
-      H       5.094286       2.686336       4.584564
-      H       4.898319       1.984198       3.257728
-      H      13.959261       6.906132       5.943560
-      H      12.760208       7.707487       6.403991
-      H      14.969381       3.387665      12.889672
-      H      13.602198       2.792224      13.150740
-      H       7.679644       4.993292       7.367401
-      H       7.415258       5.972883       6.243836
-      H       3.810284       5.488758       6.747876
-      H       2.838344       6.376576       6.000209
-      H       1.201385       4.317435       9.261147
-      H       1.095921       3.984260      10.734160
-      H       8.983144       9.978931       7.349300
-      H       9.731317      11.166458       6.781926
-      H       2.882211      11.167225      15.348581
-      H       1.472398      10.982022      14.828945
-      H      10.205799       9.598641       1.031516
-      H      11.290942       9.189004       0.058604
-      H       0.558492       1.215423       6.737713
-      H       1.132569       2.597863       6.511459
-      H      15.392637       5.068030       6.188591
-      H      15.494223       5.717274       7.552430
-      H       1.359386       8.375518       1.851964
-      H       2.491619       7.530928       1.307342
-      H       3.930723      12.466553      11.679082
-      H       4.127627      12.165120      10.208619
-      H       1.031873      14.870889       9.431517
-      H       2.312758      15.486507       9.953288
-      H       6.898133       0.021480       1.489743
-      H       5.806915       1.068076       1.565740
-      H       4.879440      12.531428      16.027803
-      H       5.343283      11.696347      14.853331
-      H       5.304646       5.468144      10.510363
-      H       5.487486       3.966167      10.460093
-      H      10.682669       0.812386       3.211437
-      H      11.375385      -0.510655       2.963240
-      H       6.968873      13.462683      12.205132
-      H       6.748898      12.423743      11.126193
-      H      11.398639       1.428458       8.050152
-      H      10.636236       1.331547       6.745834
-      H       5.559402       4.680155       6.660940
-      H       4.741233       3.634449       7.388260
-      H      10.965383       2.838195       0.718466
-      H      10.526206       4.126248       0.055186
-      H       2.151544       6.183022       7.979588
-      H       1.693196       6.493418       9.388654
-      H      -0.065205      10.491692       7.613487
-      H       0.934641      10.534254       6.477533
-      H       1.612127       6.933760      14.819901
-      H       3.084290       7.085600      14.501194
-      H      14.370852      13.670525      11.760422
-      H      13.655238      13.242663      10.496806
-      H       5.117003      14.119782      13.262678
-      H       6.094269      15.275850      13.243879
-      H       1.684983      15.055245       2.332511
-      H       2.318871      13.688619       2.482233
-      H       3.301587      10.821578       5.287555
-      H       3.569324       9.709332       6.279080
-      H       9.402765       3.485324       4.269409
-      H       8.068278       2.776805       4.364491
-      H       5.849660       1.904585       9.354240
-      H       4.458877       2.303173       8.908431
-      H       5.856290       6.650150       3.713341
-      H       6.956707       7.685055       3.813075
-      H      14.578215      -0.136917      15.110099
-      H      15.036706       1.101780      14.370293
-      H       0.862260      12.331047      10.222329
-      H       0.576388      10.884751       9.878239
-      H      15.013369       2.687846      10.597944
-      H      14.749248       1.349716       9.941024
-      H       7.635604      12.750784      15.605874
-      H       7.063281      13.149121      14.262122
-      H       6.630981      10.323694       0.777061
-      H       6.910682       8.837082       0.837471
-      H       6.518696      10.163169      12.404063
-      H       5.158628      10.311483      11.755901
-      H      14.513415       7.228639      13.841660
-      H      15.188680       7.517995      15.165361
-      H      10.884896       7.694003      10.264136
-      H       9.537008       8.263555       9.875929
-      H      10.169920       3.541428      11.031858
-      H       9.058984       4.472429      11.468839
-      H      12.939998       0.748518       6.560183
-      H      13.359162      -0.684568       6.310259
-      H       6.806079      13.363518       2.113876
-      H       8.230720      13.707514       1.734455
-      H       1.376337       4.428271       4.859101
-      H       0.026246       3.773603       4.657706
-      H      11.202848      10.713245       9.674853
-      H      11.207901      10.618858       8.163906
-      H       0.837038       2.574495       2.447059
-      H       0.139223       3.694244       1.704691
-      H      13.344499       9.479144       4.940640
-      H      12.047898      10.250105       4.812811
-      H       8.179005       2.196707       8.280643
-      H       8.921781       3.193061       7.416086
-      H      11.996578      12.747212      15.501818
-      H      11.029996      11.611989      15.239368
-      H      11.753251       3.258077      14.048538
-      H      11.376661       2.489403      12.799853
-      H      10.727878       5.872638      11.392980
-      H      12.187517       6.272930      11.359562
-      H      12.694899       7.220715       3.599910
-      H      12.399226       8.692890       3.407107
-      H       1.995254       8.322850      11.839802
-      H       0.706423       7.563149      11.608147
-      H      10.003095       4.632780       8.907355
-      H      10.980630       4.590207       7.752146
-      H       3.257893      13.092363      14.136724
-      H       2.487394      13.891684      13.107495
-      H       2.594800       2.360087      13.222239
-      H       3.067392       1.638961      11.977840
-      H       4.204283       7.807066      12.889816
-      H       4.120864       9.063058      13.730900
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-128_md_elpa.inp

@@ -1,457 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL low
-  PROJECT H2O-128_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 15.6404 15.6404 15.6404
-    &END CELL
-    # 128 H2O (TIP5P,1bar,300K) a = 15.6404
-    &COORD
-      O       4.963362       8.433745       6.522726
-      O       8.071195      10.247451      13.276063
-      O      13.850862      12.652854      15.313528
-      O      10.628770      14.045936      13.059901
-      O       6.325463      12.328145       3.498946
-      O       3.583600      12.446390       8.539707
-      O      14.871126      15.358423       8.766155
-      O      13.901523      10.863702       1.750201
-      O      14.067166       0.862917       3.662820
-      O      10.133858      15.114355       5.659292
-      O      12.335899      11.027651      13.245276
-      O      11.020881       3.916524       5.030404
-      O       9.394684       6.531654       5.826834
-      O      11.080390       7.885268       7.198950
-      O       8.896688       8.249600       3.615318
-      O       7.353156       1.137779       5.346406
-      O      14.726780       7.918215      10.773641
-      O       1.861458      11.989979       2.208095
-      O       5.043121       6.543380       9.229162
-      O       8.759694      11.116925       3.548469
-      O       6.997656       8.373444       9.806165
-      O       6.063005      12.809828       7.806901
-      O      10.366591       5.779853       2.712706
-      O       1.542969       4.767262      12.213947
-      O      10.685570      14.507915       8.519941
-      O      12.849421      13.198702       9.038657
-      O       0.963120      14.402597      12.834647
-      O       7.797670       4.829150      12.447033
-      O       3.835427       3.788119      12.965881
-      O       3.376860       4.479186       1.446663
-      O       2.947460       1.489874       9.046559
-      O       3.108796      14.723769       5.201095
-      O      15.204514       8.599951       0.959433
-      O      15.219684       4.238425      15.684030
-      O       4.100649       1.057601       2.040112
-      O      11.001052       2.229682      10.064311
-      O       0.478278       0.949105       2.102755
-      O      13.497545       5.548164      10.181923
-      O       7.506276       1.277199       9.722916
-      O       7.428299       4.380540       1.411980
-      O       7.928952      14.363028       9.316256
-      O       0.355839      11.996260      13.602596
-      O      10.664734       7.760921      14.011072
-      O       2.130951       6.397562       4.547882
-      O       6.997688       7.117398      14.170903
-      O       9.843852       1.807540       1.906473
-      O       4.765738       9.146359       2.409067
-      O       4.102297       1.274905       6.068037
-      O      15.014340      11.743955       4.053518
-      O      12.695114      13.021970       5.787211
-      O      13.858302       3.507332       4.146316
-      O       7.022070      10.109293       7.424303
-      O       5.539291       5.159365       2.927469
-      O       9.768643      11.517745      11.838411
-      O      10.503632       1.060928      12.343495
-      O       5.637836      14.137294       5.298814
-      O      13.230577      15.494257      12.417538
-      O      10.087712      12.367132       5.676113
-      O       3.823444      11.248314       3.611973
-      O       2.764628       9.932668      12.219621
-      O       6.337327       1.214539      14.384465
-      O       9.932541      13.322345       2.141626
-      O       8.026468       1.856250      12.446566
-      O      12.678267       4.212245       7.543967
-      O      13.171058       4.494997       1.771265
-      O       1.270597      13.402991       7.043142
-      O       2.561666      15.503539      15.004783
-      O       9.418846       5.882450       0.091388
-      O      13.279532       8.467153      13.191095
-      O      14.784685      10.103797       9.128104
-      O       5.420783       3.626432      15.485019
-      O       5.484596       2.586023       3.716333
-      O      13.407464       7.649770       5.701169
-      O      14.491627       2.828827      13.502603
-      O       6.975558       5.474364       6.932584
-      O       3.311237       6.301528       6.829047
-      O       0.998842       3.600800       9.862514
-      O       9.866483      10.306933       7.180898
-      O       2.074137      10.679976      15.509320
-      O      11.018416       9.906723       0.630304
-      O       1.183950       1.843702       7.098684
-      O      14.873704       5.527544       6.848733
-      O       2.173299       7.943131       2.110457
-      O       4.449383      11.930616      11.079086
-      O       1.710425      14.756574      10.096897
-      O       6.694784       0.922595       1.239003
-      O       4.564438      11.918442      15.363533
-      O       5.477639       4.707670      11.065326
-      O      11.342444       0.223097       3.577043
-      O       7.426077      12.972512      11.521810
-      O      11.491853       1.563182       7.107076
-      O       4.794353       4.113581       6.561312
-      O      11.305735       3.619278       0.282229
-      O       1.481140       5.957409       8.624482
-      O       0.119546      10.931817       6.783795
-      O       2.484663       6.791214      15.186771
-      O      13.950657      12.916459      11.346835
-      O       6.051702      14.320089      13.213208
-      O       2.417817      14.602343       2.749723
-      O       3.040699      10.496700       6.149311
-      O       8.648120       3.218837       3.744312
-      O       5.305757       2.668899       9.163911
-      O       6.031135       7.542813       4.011356
-      O      15.264572       0.530244      15.103544
-      O       1.202379      11.443873      10.338401
-      O      14.305770       2.092612      10.350492
-      O       7.239758      12.387106      14.813865
-      O       7.341353       9.684340       0.723854
-      O       5.857541       9.676357      11.912006
-      O      15.332365       7.094962      14.318822
-      O      10.447327       8.207812       9.585339
-      O       9.866363       4.445989      10.955351
-      O      13.658983       0.219428       6.214705
-      O       7.322356      13.965677       1.578063
-      O       0.644540       4.039583       5.338294
-      O      11.742745      10.899134       8.906616
-      O       0.863237       3.520934       2.306355
-      O      12.841333      10.018102       4.330247
-      O       8.609050       2.288503       7.430427
-      O      11.067694      12.559978      15.366360
-      O      11.923672       3.212040      13.107757
-      O      11.306237       6.632227      11.461951
-      O      12.437417       7.860470       2.936097
-      O       1.645609       7.437039      11.743266
-      O      10.045665       4.639989       7.951130
-      O       3.297915      13.397525      13.230354
-      O       2.464454       1.557718      12.716823
-      O       4.302185       8.124888      13.787389
-      H       4.581468       7.718593       7.031593
-      H       5.435252       7.997984       5.813033
-      H       8.381737       9.538324      13.839031
-      H       7.875012      10.964336      13.879239
-      H      14.014609      12.142905      16.106856
-      H      14.391871      12.234836      14.643601
-      H      10.739569      13.533892      13.861004
-      H      10.132364      13.472919      12.475551
-      H       5.425531      12.003488       3.468104
-      H       6.310811      13.012792       4.167733
-      H       2.831114      13.037692       8.558619
-      H       3.397989      11.844750       7.818728
-      H      14.215688      14.710076       8.508709
-      H      14.915685      15.962115       8.024669
-      H      14.442896      10.979475       2.531061
-      H      13.131333      10.387571       2.060586
-      H      13.235552       0.480036       3.383444
-      H      14.167503       0.581424       4.572175
-      H       9.268459      15.423495       5.391430
-      H      10.724909      15.435978       4.978521
-      H      12.682383      11.900242      13.058822
-      H      11.530377      10.974348      12.730956
-      H      10.862047       3.493530       5.874252
-      H      11.866334       3.570906       4.744068
-      H      10.010906       6.860110       6.481524
-      H       9.772826       5.701645       5.536446
-      H      10.713257       8.747058       7.002065
-      H      10.930529       7.769221       8.137196
-      H       9.008071       7.846692       4.476416
-      H       9.404635       7.694874       3.023287
-      H       7.885169       1.417698       6.091281
-      H       6.462912       1.407047       5.572662
-      H      14.465524       8.122806      11.671483
-      H      14.387942       7.036249      10.620165
-      H       1.079976      11.549099       2.541476
-      H       1.854266      11.812527       1.267515
-      H       5.627954       7.254025       9.492195
-      H       5.358566       6.280575       8.364489
-      H       8.728012      10.160756       3.517346
-      H       7.843327      11.389131       3.499416
-      H       7.064983       9.034969       9.117627
-      H       6.681536       8.854422      10.570991
-      H       6.096247      13.255760       6.960573
-      H       5.135401      12.812072       8.043075
-      H      10.251809       4.879805       3.017615
-      H      11.247569       6.019998       2.999828
-      H       2.425379       4.423632      12.353605
-      H       1.622138       5.706596      12.380127
-      H      10.435334      14.464737       7.597038
-      H       9.863861      14.392213       8.997057
-      H      12.151749      13.846631       8.940295
-      H      12.401656      12.354243       8.987406
-      H       1.041376      14.716046      11.933616
-      H       0.431193      15.065997      13.274178
-      H       7.657165       5.609226      12.983662
-      H       7.113550       4.871097      11.778862
-      H       4.492907       4.226503      12.425723
-      H       4.197120       3.813194      13.851760
-      H       3.028991       5.174958       0.888880
-      H       2.608925       4.123752       1.894070
-      H       2.354380       1.561214       8.298628
-      H       2.601814       2.111564       9.687076
-      H       2.496453      14.284442       5.791230
-      H       2.669671      14.716265       4.350599
-      H      14.931000       9.483201       0.711861
-      H      14.543448       8.311558       1.588759
-      H      14.806603       3.662787      15.040418
-      H      15.806913       4.791820      15.169104
-      H       3.487941       1.365078       1.372072
-      H       3.735668       0.223182       2.334673
-      H      10.930358       1.492019      10.670189
-      H      11.783438       2.701109      10.350422
-      H       0.373431       0.943162       1.151333
-      H      -0.331325       0.562024       2.435836
-      H      13.328483       5.602953       9.241365
-      H      13.904987       4.690509      10.302961
-      H       7.979807       1.447145      10.537237
-      H       7.699278       0.361971       9.519594
-      H       7.879980       3.677583       1.878957
-      H       6.921010       4.830270       2.087726
-      H       7.276262      13.850239       8.839522
-      H       7.900170      14.017994      10.208643
-      H       0.566590      12.917379      13.449771
-      H       0.097504      11.663383      12.743127
-      H      10.275806       6.980124      14.405182
-      H      10.496386       7.665796      13.073607
-      H       2.563595       6.556361       3.708934
-      H       1.500251       7.112689       4.631806
-      H       7.206023       7.863029      13.607998
-      H       6.088301       7.261122      14.432801
-      H       9.059286       1.416705       1.521847
-      H       9.511490       2.498088       2.479979
-      H       5.181015       8.567468       3.048333
-      H       3.954045       8.698238       2.171213
-      H       3.323672       1.528105       6.563885
-      H       3.866094       0.442374       5.658975
-      H      14.146610      12.079728       4.278314
-      H      15.272574      11.219653       4.811577
-      H      12.716562      12.455880       6.558777
-      H      11.770411      13.059590       5.542791
-      H      14.153945       2.652228       3.833869
-      H      13.419264       3.899892       3.391747
-      H       6.656515      10.977596       7.255036
-      H       6.361994       9.501768       7.090470
-      H       4.712486       5.080316       2.451678
-      H       5.521694       4.441294       3.560158
-      H       9.189146      10.923676      12.315377
-      H       9.179345      12.154039      11.433330
-      H      10.671879       0.186135      12.693725
-      H       9.549978       1.142946      12.350583
-      H       4.689829      14.268322       5.317390
-      H       5.985844      14.953053       4.938731
-      H      12.546401      14.844149      12.257863
-      H      12.876821      16.308055      12.058620
-      H       9.756019      13.254250       5.814793
-      H       9.607961      12.048315       4.911635
-      H       3.064895      11.422889       3.054873
-      H       4.291140      10.542078       3.166190
-      H       2.001271      10.248909      12.702851
-      H       2.907174      10.590416      11.538974
-      H       5.648267       1.877288      14.431286
-      H       6.585421       1.061461      15.296193
-      H       9.740490      12.519628       2.626387
-      H      10.584255      13.059982       1.491498
-      H       7.455032       1.571433      13.159709
-      H       7.941730       2.809647      12.437319
-      H      13.106722       3.411333       7.241976
-      H      13.240150       4.919265       7.226727
-      H      12.368225       4.300614       1.287626
-      H      13.862495       4.466405       1.109956
-      H       0.601526      14.024395       7.330255
-      H       0.816229      12.561332       7.005843
-      H       2.606189      15.728879      14.075552
-      H       1.751050      15.909700      15.311648
-      H       8.495514       5.631109       0.068638
-      H       9.589849       6.084955       1.011160
-      H      13.316729       9.402787      13.389684
-      H      12.379524       8.213880      13.396205
-      H      13.918259      10.505485       9.192801
-      H      14.676156       9.235384       9.515806
-      H       6.242915       3.976825      15.827883
-      H       4.811725       3.679161      16.221565
-      H       5.094286       2.686336       4.584564
-      H       4.898319       1.984198       3.257728
-      H      13.959261       6.906132       5.943560
-      H      12.760208       7.707487       6.403991
-      H      14.969381       3.387665      12.889672
-      H      13.602198       2.792224      13.150740
-      H       7.679644       4.993292       7.367401
-      H       7.415258       5.972883       6.243836
-      H       3.810284       5.488758       6.747876
-      H       2.838344       6.376576       6.000209
-      H       1.201385       4.317435       9.261147
-      H       1.095921       3.984260      10.734160
-      H       8.983144       9.978931       7.349300
-      H       9.731317      11.166458       6.781926
-      H       2.882211      11.167225      15.348581
-      H       1.472398      10.982022      14.828945
-      H      10.205799       9.598641       1.031516
-      H      11.290942       9.189004       0.058604
-      H       0.558492       1.215423       6.737713
-      H       1.132569       2.597863       6.511459
-      H      15.392637       5.068030       6.188591
-      H      15.494223       5.717274       7.552430
-      H       1.359386       8.375518       1.851964
-      H       2.491619       7.530928       1.307342
-      H       3.930723      12.466553      11.679082
-      H       4.127627      12.165120      10.208619
-      H       1.031873      14.870889       9.431517
-      H       2.312758      15.486507       9.953288
-      H       6.898133       0.021480       1.489743
-      H       5.806915       1.068076       1.565740
-      H       4.879440      12.531428      16.027803
-      H       5.343283      11.696347      14.853331
-      H       5.304646       5.468144      10.510363
-      H       5.487486       3.966167      10.460093
-      H      10.682669       0.812386       3.211437
-      H      11.375385      -0.510655       2.963240
-      H       6.968873      13.462683      12.205132
-      H       6.748898      12.423743      11.126193
-      H      11.398639       1.428458       8.050152
-      H      10.636236       1.331547       6.745834
-      H       5.559402       4.680155       6.660940
-      H       4.741233       3.634449       7.388260
-      H      10.965383       2.838195       0.718466
-      H      10.526206       4.126248       0.055186
-      H       2.151544       6.183022       7.979588
-      H       1.693196       6.493418       9.388654
-      H      -0.065205      10.491692       7.613487
-      H       0.934641      10.534254       6.477533
-      H       1.612127       6.933760      14.819901
-      H       3.084290       7.085600      14.501194
-      H      14.370852      13.670525      11.760422
-      H      13.655238      13.242663      10.496806
-      H       5.117003      14.119782      13.262678
-      H       6.094269      15.275850      13.243879
-      H       1.684983      15.055245       2.332511
-      H       2.318871      13.688619       2.482233
-      H       3.301587      10.821578       5.287555
-      H       3.569324       9.709332       6.279080
-      H       9.402765       3.485324       4.269409
-      H       8.068278       2.776805       4.364491
-      H       5.849660       1.904585       9.354240
-      H       4.458877       2.303173       8.908431
-      H       5.856290       6.650150       3.713341
-      H       6.956707       7.685055       3.813075
-      H      14.578215      -0.136917      15.110099
-      H      15.036706       1.101780      14.370293
-      H       0.862260      12.331047      10.222329
-      H       0.576388      10.884751       9.878239
-      H      15.013369       2.687846      10.597944
-      H      14.749248       1.349716       9.941024
-      H       7.635604      12.750784      15.605874
-      H       7.063281      13.149121      14.262122
-      H       6.630981      10.323694       0.777061
-      H       6.910682       8.837082       0.837471
-      H       6.518696      10.163169      12.404063
-      H       5.158628      10.311483      11.755901
-      H      14.513415       7.228639      13.841660
-      H      15.188680       7.517995      15.165361
-      H      10.884896       7.694003      10.264136
-      H       9.537008       8.263555       9.875929
-      H      10.169920       3.541428      11.031858
-      H       9.058984       4.472429      11.468839
-      H      12.939998       0.748518       6.560183
-      H      13.359162      -0.684568       6.310259
-      H       6.806079      13.363518       2.113876
-      H       8.230720      13.707514       1.734455
-      H       1.376337       4.428271       4.859101
-      H       0.026246       3.773603       4.657706
-      H      11.202848      10.713245       9.674853
-      H      11.207901      10.618858       8.163906
-      H       0.837038       2.574495       2.447059
-      H       0.139223       3.694244       1.704691
-      H      13.344499       9.479144       4.940640
-      H      12.047898      10.250105       4.812811
-      H       8.179005       2.196707       8.280643
-      H       8.921781       3.193061       7.416086
-      H      11.996578      12.747212      15.501818
-      H      11.029996      11.611989      15.239368
-      H      11.753251       3.258077      14.048538
-      H      11.376661       2.489403      12.799853
-      H      10.727878       5.872638      11.392980
-      H      12.187517       6.272930      11.359562
-      H      12.694899       7.220715       3.599910
-      H      12.399226       8.692890       3.407107
-      H       1.995254       8.322850      11.839802
-      H       0.706423       7.563149      11.608147
-      H      10.003095       4.632780       8.907355
-      H      10.980630       4.590207       7.752146
-      H       3.257893      13.092363      14.136724
-      H       2.487394      13.891684      13.107495
-      H       2.594800       2.360087      13.222239
-      H       3.067392       1.638961      11.977840
-      H       4.204283       7.807066      12.889816
-      H       4.120864       9.063058      13.730900
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-32_md.inp

@@ -1,169 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
-  PROJECT H2O-32_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 9.8528 9.8528 9.8528
-    &END CELL
-    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
-    &COORD
-      O       2.280398       9.146539       5.088696
-      O       1.251703       2.406261       7.769908
-      O       1.596302       6.920128       0.656695
-      O       2.957518       3.771868       1.877387
-      O       0.228972       5.884026       6.532308
-      O       9.023431       6.119654       0.092451
-      O       7.256289       8.493641       5.772041
-      O       5.090422       9.467016       0.743177
-      O       6.330888       7.363471       3.747750
-      O       7.763819       8.349367       9.279457
-      O       8.280798       3.837153       5.799282
-      O       8.878250       2.025797       1.664102
-      O       9.160372       0.285100       6.871004
-      O       4.962043       4.134437       0.173376
-      O       2.802896       8.690383       2.435952
-      O       9.123223       3.549232       8.876721
-      O       1.453702       1.402538       2.358278
-      O       6.536550       1.146790       7.609732
-      O       2.766709       0.881503       9.544263
-      O       0.856426       2.075964       5.010625
-      O       6.386036       1.918950       0.242690
-      O       2.733023       4.452756       5.850203
-      O       4.600039       9.254314       6.575944
-      O       3.665373       6.210561       3.158420
-      O       3.371648       6.925594       7.476036
-      O       5.287920       3.270653       6.155080
-      O       5.225237       6.959594       9.582991
-      O       0.846293       5.595877       3.820630
-      O       9.785620       8.164617       3.657879
-      O       8.509982       4.430362       2.679946
-      O       1.337625       8.580920       8.272484
-      O       8.054437       9.221335       1.991376
-      H       1.762019       9.820429       5.528454
-      H       3.095987       9.107088       5.588186
-      H       0.554129       2.982634       8.082024
-      H       1.771257       2.954779       7.182181
-      H       2.112148       6.126321       0.798136
-      H       1.776389       7.463264       1.424030
-      H       3.754249       3.824017       1.349436
-      H       3.010580       4.524142       2.466878
-      H       0.939475       5.243834       6.571945
-      H       0.515723       6.520548       5.877445
-      H       9.852960       6.490366       0.393593
-      H       8.556008       6.860063      -0.294256
-      H       7.886607       7.941321       6.234506
-      H       7.793855       9.141028       5.315813
-      H       4.467366       9.971162       0.219851
-      H       5.758685      10.102795       0.998994
-      H       6.652693       7.917443       3.036562
-      H       6.711966       7.743594       4.539279
-      H       7.751955       8.745180      10.150905
-      H       7.829208       9.092212       8.679343
-      H       8.312540       3.218330       6.528858
-      H       8.508855       4.680699       6.189990
-      H       9.742249       1.704975       1.922581
-      H       8.799060       2.876412       2.095861
-      H       9.505360       1.161677       6.701213
-      H       9.920117      -0.219794       7.161006
-      H       4.749903       4.186003      -0.758595
-      H       5.248010       5.018415       0.403676
-      H       3.576065       9.078451       2.026264
-      H       2.720238       9.146974       3.273164
-      H       9.085561       4.493058       9.031660
-      H       9.215391       3.166305       9.749133
-      H       1.999705       2.060411       1.927796
-      H       1.824184       0.564565       2.081195
-      H       7.430334       0.849764       7.438978
-      H       6.576029       1.537017       8.482885
-      H       2.415851       1.576460       8.987338
-      H       2.276957       0.099537       9.289499
-      H       1.160987       1.818023       4.140602
-      H       0.350256       2.874437       4.860741
-      H       5.768804       2.638450       0.375264
-      H       7.221823       2.257514       0.563730
-      H       3.260797       5.243390       5.962382
-      H       3.347848       3.732214       5.988196
-      H       5.328688       9.073059       5.982269
-      H       5.007063       9.672150       7.334875
-      H       4.566850       6.413356       3.408312
-      H       3.273115       7.061666       2.963521
-      H       3.878372       7.435003       6.843607
-      H       3.884673       6.966316       8.283117
-      H       5.918240       3.116802       5.451335
-      H       5.355924       2.495093       6.711958
-      H       5.071858       7.687254      10.185667
-      H       6.106394       7.112302       9.241707
-      H       1.637363       5.184910       4.169264
-      H       0.427645       4.908936       3.301903
-      H       9.971698       7.227076       3.709104
-      H      10.647901       8.579244       3.629806
-      H       8.046808       5.126383       2.213838
-      H       7.995317       4.290074       3.474723
-      H       1.872601       7.864672       7.930401
-      H       0.837635       8.186808       8.987268
-      H       8.314696      10.115534       2.212519
-      H       8.687134       8.667252       2.448452
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-32_md_elpa.inp

@@ -1,169 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL low
-  PROJECT H2O-32_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 9.8528 9.8528 9.8528
-    &END CELL
-    # 32 H2O (TIP5P,1bar,300K) a = 9.8528
-    &COORD
-      O       2.280398       9.146539       5.088696
-      O       1.251703       2.406261       7.769908
-      O       1.596302       6.920128       0.656695
-      O       2.957518       3.771868       1.877387
-      O       0.228972       5.884026       6.532308
-      O       9.023431       6.119654       0.092451
-      O       7.256289       8.493641       5.772041
-      O       5.090422       9.467016       0.743177
-      O       6.330888       7.363471       3.747750
-      O       7.763819       8.349367       9.279457
-      O       8.280798       3.837153       5.799282
-      O       8.878250       2.025797       1.664102
-      O       9.160372       0.285100       6.871004
-      O       4.962043       4.134437       0.173376
-      O       2.802896       8.690383       2.435952
-      O       9.123223       3.549232       8.876721
-      O       1.453702       1.402538       2.358278
-      O       6.536550       1.146790       7.609732
-      O       2.766709       0.881503       9.544263
-      O       0.856426       2.075964       5.010625
-      O       6.386036       1.918950       0.242690
-      O       2.733023       4.452756       5.850203
-      O       4.600039       9.254314       6.575944
-      O       3.665373       6.210561       3.158420
-      O       3.371648       6.925594       7.476036
-      O       5.287920       3.270653       6.155080
-      O       5.225237       6.959594       9.582991
-      O       0.846293       5.595877       3.820630
-      O       9.785620       8.164617       3.657879
-      O       8.509982       4.430362       2.679946
-      O       1.337625       8.580920       8.272484
-      O       8.054437       9.221335       1.991376
-      H       1.762019       9.820429       5.528454
-      H       3.095987       9.107088       5.588186
-      H       0.554129       2.982634       8.082024
-      H       1.771257       2.954779       7.182181
-      H       2.112148       6.126321       0.798136
-      H       1.776389       7.463264       1.424030
-      H       3.754249       3.824017       1.349436
-      H       3.010580       4.524142       2.466878
-      H       0.939475       5.243834       6.571945
-      H       0.515723       6.520548       5.877445
-      H       9.852960       6.490366       0.393593
-      H       8.556008       6.860063      -0.294256
-      H       7.886607       7.941321       6.234506
-      H       7.793855       9.141028       5.315813
-      H       4.467366       9.971162       0.219851
-      H       5.758685      10.102795       0.998994
-      H       6.652693       7.917443       3.036562
-      H       6.711966       7.743594       4.539279
-      H       7.751955       8.745180      10.150905
-      H       7.829208       9.092212       8.679343
-      H       8.312540       3.218330       6.528858
-      H       8.508855       4.680699       6.189990
-      H       9.742249       1.704975       1.922581
-      H       8.799060       2.876412       2.095861
-      H       9.505360       1.161677       6.701213
-      H       9.920117      -0.219794       7.161006
-      H       4.749903       4.186003      -0.758595
-      H       5.248010       5.018415       0.403676
-      H       3.576065       9.078451       2.026264
-      H       2.720238       9.146974       3.273164
-      H       9.085561       4.493058       9.031660
-      H       9.215391       3.166305       9.749133
-      H       1.999705       2.060411       1.927796
-      H       1.824184       0.564565       2.081195
-      H       7.430334       0.849764       7.438978
-      H       6.576029       1.537017       8.482885
-      H       2.415851       1.576460       8.987338
-      H       2.276957       0.099537       9.289499
-      H       1.160987       1.818023       4.140602
-      H       0.350256       2.874437       4.860741
-      H       5.768804       2.638450       0.375264
-      H       7.221823       2.257514       0.563730
-      H       3.260797       5.243390       5.962382
-      H       3.347848       3.732214       5.988196
-      H       5.328688       9.073059       5.982269
-      H       5.007063       9.672150       7.334875
-      H       4.566850       6.413356       3.408312
-      H       3.273115       7.061666       2.963521
-      H       3.878372       7.435003       6.843607
-      H       3.884673       6.966316       8.283117
-      H       5.918240       3.116802       5.451335
-      H       5.355924       2.495093       6.711958
-      H       5.071858       7.687254      10.185667
-      H       6.106394       7.112302       9.241707
-      H       1.637363       5.184910       4.169264
-      H       0.427645       4.908936       3.301903
-      H       9.971698       7.227076       3.709104
-      H      10.647901       8.579244       3.629806
-      H       8.046808       5.126383       2.213838
-      H       7.995317       4.290074       3.474723
-      H       1.872601       7.864672       7.930401
-      H       0.837635       8.186808       8.987268
-      H       8.314696      10.115534       2.212519
-      H       8.687134       8.667252       2.448452
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-64_md.inp

@@ -1,265 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
-  PROJECT H2O-64_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 12.4138 12.4138 12.4138
-    &END CELL
-    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
-    &COORD
-      O      12.235322       1.376642      10.869880
-      O       6.445390       3.706940       8.650794
-      O       0.085977       2.181322       8.276663
-      O      12.052554       2.671366       2.147199
-      O      12.250036       4.190930      12.092014
-      O       7.187422       0.959062       4.733469
-      O       8.346457       7.210040       4.667644
-      O      12.361546      11.527875       8.106887
-      O       3.299984       4.440816       9.193275
-      O       2.855829       3.759909       6.552815
-      O       1.392494       6.362753       0.586172
-      O       1.858645       8.694013       2.068738
-      O       3.770231      12.094519       8.652183
-      O       6.432508       3.669828       2.772418
-      O       1.998724       1.820217       4.876440
-      O       8.248581       2.404730       6.931303
-      O       5.753814       3.360029      12.461534
-      O      11.322212       5.649239       2.236798
-      O       4.277318       2.113956      10.590808
-      O       5.405015       3.349247       5.484702
-      O       6.493278      11.869958       0.684912
-      O       3.275250       2.346576       2.425241
-      O       7.981003       6.352512       7.507970
-      O       5.985990       6.512854      12.194648
-      O      10.636714      11.856872      12.209540
-      O       9.312283       3.670384       3.508594
-      O       1.106885       5.830301       6.638695
-      O       8.008007       3.326363      10.869818
-      O      12.403000       9.687405      11.761901
-      O       4.219782       7.085315       8.153470
-      O       3.781557       8.203821      11.563272
-      O      11.088898       4.532081       7.809475
-      O      10.387548       8.408890       1.017882
-      O       1.979016       6.418091      10.374159
-      O       4.660547       0.549666       5.617403
-      O       8.745880      12.256257       8.089383
-      O       2.662041      10.489890       0.092980
-      O       7.241661      10.471815       4.226946
-      O       2.276827       0.276647      10.810417
-      O       8.887733       0.946877       1.333885
-      O       1.943554       8.088552       7.567650
-      O       9.667942       8.056759       9.868847
-      O      10.905491       8.339638       6.484782
-      O       3.507733       4.862402       1.557439
-      O       8.010457       8.642846      12.055969
-      O       8.374446      10.035932       6.690309
-      O       5.635247       6.076875       5.563993
-      O      11.728434       1.601906       5.079475
-      O       9.771134       9.814114       3.548703
-      O       3.944355      10.563450       4.687536
-      O       0.890357       6.382287       4.065806
-      O       6.862447       6.425182       2.488202
-      O       3.813963       6.595122       3.762649
-      O       6.562448       8.295463       8.807182
-      O       9.809455       0.143325       3.886553
-      O       4.117074      11.661225       2.221679
-      O       5.295317       8.735561       2.763183
-      O       9.971999       5.379339       5.340378
-      O      12.254708       8.643874       3.957116
-      O       2.344274      10.761274       6.829162
-      O       7.013416       0.643488      10.518797
-      O       5.152349      10.233624      10.359388
-      O      11.184278       5.884064      10.298279
-      O      12.252335       8.974142       9.070831
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-      H       5.608192       3.371543       8.971482
-      H       6.731226       3.060851       8.004962
-      H      -0.169205       1.565594       7.589645
-      H      -0.455440       2.954771       8.118939
-      H      12.125168       2.826463       1.205443
-      H      12.888828       2.969761       2.504745
-      H      11.553255       4.386613      11.465566
-      H      12.818281       4.960808      12.067151
-      H       7.049495       1.772344       4.247898
-      H       6.353019       0.798145       5.174047
-      H       7.781850       7.384852       5.420566
-      H       9.103203       6.754017       5.035898
-      H      12.771232      11.788645       8.931744
-      H      12.018035      10.650652       8.276334
-      H       3.557245       3.792529       9.848846
-      H       2.543844       4.884102       9.577958
-      H       2.320235       4.521250       6.329813
-      H       2.872128       3.749963       7.509824
-      H       1.209685       7.121391       1.140501
-      H       2.238885       6.038801       0.894245
-      H       2.763109       8.856353       2.336735
-      H       1.329379       9.047369       2.783755
-      H       4.315639      11.533388       9.203449
-      H       3.098742      12.433043       9.244412
-      H       5.987369       3.448974       3.590530
-      H       5.813096       3.419344       2.086985
-      H       1.057126       1.675344       4.969379
-      H       2.248496       2.292119       5.670892
-      H       8.508264       1.653337       7.464411
-      H       8.066015       2.034597       6.067646
-      H       5.197835       2.915542      11.821572
-      H       6.630900       3.329981      12.079371
-      H      10.788986       6.436672       2.127933
-      H      11.657923       5.463602       1.359832
-      H       3.544476       1.634958      10.977765
-      H       4.755770       1.455054      10.087655
-      H       4.465371       3.375459       5.665294
-      H       5.682663       4.264430       5.524498
-      H       6.174815      11.778676       1.582954
-      H       5.713640      12.089924       0.174999
-      H       3.476076       1.498708       2.028983
-      H       2.730229       2.134295       3.182949
-      H       7.119624       5.936450       7.474030
-      H       8.536492       5.799405       6.958665
-      H       5.909499       5.717477      11.667621
-      H       6.125402       6.196758      13.087330
-      H      11.203499      12.513536      11.804844
-      H      10.260930      12.300153      12.970145
-      H       9.985036       3.927685       2.878172
-      H       8.545584       3.468329       2.972331
-      H       1.399882       6.620092       7.093246
-      H       0.963561       6.112523       5.735345
-      H       8.067363       3.674002       9.979955
-      H       8.000737       2.375959      10.756190
-      H      11.821629      10.402510      12.020482
-      H      12.206854       8.983242      12.379892
-      H       3.461473       7.606485       7.889688
-      H       3.844478       6.304711       8.560946
-      H       3.179884       7.585614      11.148494
-      H       4.401957       7.652030      12.039573
-      H      11.573777       5.053211       7.169515
-      H      10.342076       4.186083       7.320831
-      H      10.065640       8.919194       1.760981
-      H       9.629585       8.322499       0.439729
-      H       1.396302       6.546079       9.625630
-      H       1.405516       6.479759      11.138049
-      H       4.024008       1.232518       5.405828
-      H       4.736858       0.579881       6.571077
-      H       9.452293      12.313381       8.732772
-      H       8.976559      11.502788       7.545965
-      H       1.834701      10.012311       0.153462
-      H       3.295197       9.836403      -0.204175
-      H       7.056724      11.401702       4.095264
-      H       6.499038      10.020287       3.825865
-      H       1.365541       0.487338      11.013887
-      H       2.501591      -0.428131      11.417871
-      H       8.644279       1.812362       1.005409
-      H       8.142674       0.388030       1.112955
-      H       1.272659       8.365063       8.191888
-      H       2.142485       8.877768       7.063867
-      H       8.961493       7.826192       9.265523
-      H       9.227102       8.487654      10.601118
-      H      10.150144       7.758934       6.392768
-      H      10.596082       9.187988       6.167290
-      H       3.463106       4.096188       2.129414
-      H       3.919461       4.539801       0.755791
-      H       7.418998       9.394959      12.028876
-      H       7.430413       7.883095      12.106546
-      H       7.972905      10.220334       5.841196
-      H       7.675111       9.631498       7.203725
-      H       5.332446       6.381336       6.419473
-      H       5.000025       6.434186       4.943466
-      H      11.575078       2.271167       4.412540
-      H      11.219802       0.847030       4.783357
-      H       8.865342       9.721516       3.843998
-      H      10.000732      10.719285       3.758898
-      H       3.186196      10.476397       5.265333
-      H       4.407331      11.335128       5.013723
-      H       0.558187       7.255936       3.859331
-      H       0.341672       5.789383       3.552346
-      H       7.459933       6.526049       3.229193
-      H       6.696228       5.483739       2.440372
-      H       3.864872       6.313007       2.849385
-      H       2.876419       6.621201       3.953862
-      H       5.631529       8.079145       8.753997
-      H       7.003296       7.568245       8.367822
-      H       9.615413       0.527902       3.031755
-      H       8.962985       0.109366       4.332162
-      H       3.825854      11.139182       1.474087
-      H       4.063988      11.063232       2.967211
-      H       5.784391       7.914558       2.708486
-      H       4.780461       8.655167       3.566110
-      H      10.880659       5.444664       5.046607
-      H       9.593331       4.687991       4.797350
-      H      11.562317       8.960134       3.376765
-      H      11.926084       8.816948       4.839320
-      H       2.856874      11.297981       7.433660
-      H       1.492332      11.195517       6.786033
-      H       7.145820       0.090200       9.749009
-      H       7.227275       0.077690      11.260665
-      H       4.662021       9.538430      10.798155
-      H       5.994537       9.833472      10.142985
-      H      10.544299       6.595857      10.301445
-      H      11.281750       5.653082       9.374494
-      H      12.103020       8.841164      10.006916
-      H      11.491592       8.576221       8.647557
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/CI/H2O-64_md_elpa.inp

@@ -1,265 +0,0 @@
-&GLOBAL
-  PREFERRED_DIAG_LIBRARY ELPA
-  PRINT_LEVEL low
-  PROJECT H2O-64_md
-  RUN_TYPE MD
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 4
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD Quickstep
-  &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
-    POTENTIAL_FILE_NAME POTENTIAL
-    &MGRID
-      CUTOFF 480
-      REL_CUTOFF 60
-    &END MGRID
-    &PRINT
-      &HIRSHFELD off
-      &END HIRSHFELD
-      &MULLIKEN off
-      &END MULLIKEN
-    &END PRINT
-    &QS
-      EPS_DEFAULT 1.0E-14
-    &END QS
-    &SCF
-      EPS_SCF 1.0E-7
-      MAX_SCF 20
-      SCF_GUESS atomic
-      &OT on
-        MINIMIZER CG
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF on
-        EPS_SCF 1.0E-7
-        MAX_SCF 3
-      &END OUTER_SCF
-      &PRINT
-        &RESTART off
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL PBE
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 12.4138 12.4138 12.4138
-    &END CELL
-    # 64 H2O (TIP5P,1bar,300K) a = 12.4138
-    &COORD
-      O      12.235322       1.376642      10.869880
-      O       6.445390       3.706940       8.650794
-      O       0.085977       2.181322       8.276663
-      O      12.052554       2.671366       2.147199
-      O      12.250036       4.190930      12.092014
-      O       7.187422       0.959062       4.733469
-      O       8.346457       7.210040       4.667644
-      O      12.361546      11.527875       8.106887
-      O       3.299984       4.440816       9.193275
-      O       2.855829       3.759909       6.552815
-      O       1.392494       6.362753       0.586172
-      O       1.858645       8.694013       2.068738
-      O       3.770231      12.094519       8.652183
-      O       6.432508       3.669828       2.772418
-      O       1.998724       1.820217       4.876440
-      O       8.248581       2.404730       6.931303
-      O       5.753814       3.360029      12.461534
-      O      11.322212       5.649239       2.236798
-      O       4.277318       2.113956      10.590808
-      O       5.405015       3.349247       5.484702
-      O       6.493278      11.869958       0.684912
-      O       3.275250       2.346576       2.425241
-      O       7.981003       6.352512       7.507970
-      O       5.985990       6.512854      12.194648
-      O      10.636714      11.856872      12.209540
-      O       9.312283       3.670384       3.508594
-      O       1.106885       5.830301       6.638695
-      O       8.008007       3.326363      10.869818
-      O      12.403000       9.687405      11.761901
-      O       4.219782       7.085315       8.153470
-      O       3.781557       8.203821      11.563272
-      O      11.088898       4.532081       7.809475
-      O      10.387548       8.408890       1.017882
-      O       1.979016       6.418091      10.374159
-      O       4.660547       0.549666       5.617403
-      O       8.745880      12.256257       8.089383
-      O       2.662041      10.489890       0.092980
-      O       7.241661      10.471815       4.226946
-      O       2.276827       0.276647      10.810417
-      O       8.887733       0.946877       1.333885
-      O       1.943554       8.088552       7.567650
-      O       9.667942       8.056759       9.868847
-      O      10.905491       8.339638       6.484782
-      O       3.507733       4.862402       1.557439
-      O       8.010457       8.642846      12.055969
-      O       8.374446      10.035932       6.690309
-      O       5.635247       6.076875       5.563993
-      O      11.728434       1.601906       5.079475
-      O       9.771134       9.814114       3.548703
-      O       3.944355      10.563450       4.687536
-      O       0.890357       6.382287       4.065806
-      O       6.862447       6.425182       2.488202
-      O       3.813963       6.595122       3.762649
-      O       6.562448       8.295463       8.807182
-      O       9.809455       0.143325       3.886553
-      O       4.117074      11.661225       2.221679
-      O       5.295317       8.735561       2.763183
-      O       9.971999       5.379339       5.340378
-      O      12.254708       8.643874       3.957116
-      O       2.344274      10.761274       6.829162
-      O       7.013416       0.643488      10.518797
-      O       5.152349      10.233624      10.359388
-      O      11.184278       5.884064      10.298279
-      O      12.252335       8.974142       9.070831
-      H      12.415139       2.233125      11.257611
-      H      11.922476       1.573799       9.986994
-      H       5.608192       3.371543       8.971482
-      H       6.731226       3.060851       8.004962
-      H      -0.169205       1.565594       7.589645
-      H      -0.455440       2.954771       8.118939
-      H      12.125168       2.826463       1.205443
-      H      12.888828       2.969761       2.504745
-      H      11.553255       4.386613      11.465566
-      H      12.818281       4.960808      12.067151
-      H       7.049495       1.772344       4.247898
-      H       6.353019       0.798145       5.174047
-      H       7.781850       7.384852       5.420566
-      H       9.103203       6.754017       5.035898
-      H      12.771232      11.788645       8.931744
-      H      12.018035      10.650652       8.276334
-      H       3.557245       3.792529       9.848846
-      H       2.543844       4.884102       9.577958
-      H       2.320235       4.521250       6.329813
-      H       2.872128       3.749963       7.509824
-      H       1.209685       7.121391       1.140501
-      H       2.238885       6.038801       0.894245
-      H       2.763109       8.856353       2.336735
-      H       1.329379       9.047369       2.783755
-      H       4.315639      11.533388       9.203449
-      H       3.098742      12.433043       9.244412
-      H       5.987369       3.448974       3.590530
-      H       5.813096       3.419344       2.086985
-      H       1.057126       1.675344       4.969379
-      H       2.248496       2.292119       5.670892
-      H       8.508264       1.653337       7.464411
-      H       8.066015       2.034597       6.067646
-      H       5.197835       2.915542      11.821572
-      H       6.630900       3.329981      12.079371
-      H      10.788986       6.436672       2.127933
-      H      11.657923       5.463602       1.359832
-      H       3.544476       1.634958      10.977765
-      H       4.755770       1.455054      10.087655
-      H       4.465371       3.375459       5.665294
-      H       5.682663       4.264430       5.524498
-      H       6.174815      11.778676       1.582954
-      H       5.713640      12.089924       0.174999
-      H       3.476076       1.498708       2.028983
-      H       2.730229       2.134295       3.182949
-      H       7.119624       5.936450       7.474030
-      H       8.536492       5.799405       6.958665
-      H       5.909499       5.717477      11.667621
-      H       6.125402       6.196758      13.087330
-      H      11.203499      12.513536      11.804844
-      H      10.260930      12.300153      12.970145
-      H       9.985036       3.927685       2.878172
-      H       8.545584       3.468329       2.972331
-      H       1.399882       6.620092       7.093246
-      H       0.963561       6.112523       5.735345
-      H       8.067363       3.674002       9.979955
-      H       8.000737       2.375959      10.756190
-      H      11.821629      10.402510      12.020482
-      H      12.206854       8.983242      12.379892
-      H       3.461473       7.606485       7.889688
-      H       3.844478       6.304711       8.560946
-      H       3.179884       7.585614      11.148494
-      H       4.401957       7.652030      12.039573
-      H      11.573777       5.053211       7.169515
-      H      10.342076       4.186083       7.320831
-      H      10.065640       8.919194       1.760981
-      H       9.629585       8.322499       0.439729
-      H       1.396302       6.546079       9.625630
-      H       1.405516       6.479759      11.138049
-      H       4.024008       1.232518       5.405828
-      H       4.736858       0.579881       6.571077
-      H       9.452293      12.313381       8.732772
-      H       8.976559      11.502788       7.545965
-      H       1.834701      10.012311       0.153462
-      H       3.295197       9.836403      -0.204175
-      H       7.056724      11.401702       4.095264
-      H       6.499038      10.020287       3.825865
-      H       1.365541       0.487338      11.013887
-      H       2.501591      -0.428131      11.417871
-      H       8.644279       1.812362       1.005409
-      H       8.142674       0.388030       1.112955
-      H       1.272659       8.365063       8.191888
-      H       2.142485       8.877768       7.063867
-      H       8.961493       7.826192       9.265523
-      H       9.227102       8.487654      10.601118
-      H      10.150144       7.758934       6.392768
-      H      10.596082       9.187988       6.167290
-      H       3.463106       4.096188       2.129414
-      H       3.919461       4.539801       0.755791
-      H       7.418998       9.394959      12.028876
-      H       7.430413       7.883095      12.106546
-      H       7.972905      10.220334       5.841196
-      H       7.675111       9.631498       7.203725
-      H       5.332446       6.381336       6.419473
-      H       5.000025       6.434186       4.943466
-      H      11.575078       2.271167       4.412540
-      H      11.219802       0.847030       4.783357
-      H       8.865342       9.721516       3.843998
-      H      10.000732      10.719285       3.758898
-      H       3.186196      10.476397       5.265333
-      H       4.407331      11.335128       5.013723
-      H       0.558187       7.255936       3.859331
-      H       0.341672       5.789383       3.552346
-      H       7.459933       6.526049       3.229193
-      H       6.696228       5.483739       2.440372
-      H       3.864872       6.313007       2.849385
-      H       2.876419       6.621201       3.953862
-      H       5.631529       8.079145       8.753997
-      H       7.003296       7.568245       8.367822
-      H       9.615413       0.527902       3.031755
-      H       8.962985       0.109366       4.332162
-      H       3.825854      11.139182       1.474087
-      H       4.063988      11.063232       2.967211
-      H       5.784391       7.914558       2.708486
-      H       4.780461       8.655167       3.566110
-      H      10.880659       5.444664       5.046607
-      H       9.593331       4.687991       4.797350
-      H      11.562317       8.960134       3.376765
-      H      11.926084       8.816948       4.839320
-      H       2.856874      11.297981       7.433660
-      H       1.492332      11.195517       6.786033
-      H       7.145820       0.090200       9.749009
-      H       7.227275       0.077690      11.260665
-      H       4.662021       9.538430      10.798155
-      H       5.994537       9.833472      10.142985
-      H      10.544299       6.595857      10.301445
-      H      11.281750       5.653082       9.374494
-      H      12.103020       8.841164      10.006916
-      H      11.491592       8.576221       8.647557
-    &END COORD
-    &KIND H
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q1
-    &END KIND
-    &KIND O
-      BASIS_SET TZV2P-GTH
-      POTENTIAL GTH-PBE-q6
-    &END KIND
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/QMMM_CBD_PHY/CBD_PHY.inp

@@ -31,6 +31,7 @@
     &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
       EPS_SCF 1.0E-6
       MAX_SCF 300
+      SCF_GUESS RESTART
       &OT T
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL

benchmarks/QMMM_ClC/ClC-19.inp

@@ -31,6 +31,7 @@
     &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
       EPS_SCF 1.0E-6
       MAX_SCF 300
+      SCF_GUESS RESTART
       &OT T
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL

benchmarks/QMMM_ClC/ClC-253.inp

@@ -31,6 +31,7 @@
     &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
       EPS_SCF 1.0E-6
       MAX_SCF 300
+      SCF_GUESS RESTART
       &OT T
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL

benchmarks/QMMM_MQAE/MQAE.inp

@@ -31,6 +31,7 @@
     &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
       EPS_SCF 1.0E-6
       MAX_SCF 300
+      SCF_GUESS RESTART
       &OT T
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL

benchmarks/QMMM_MQAE/MQAE_single_node.inp

@@ -31,6 +31,7 @@
     &SCF  ! Parameters controlling the convergence of the scf. This section should not be changed.
       EPS_SCF 1.0E-5
       MAX_SCF 100
+      SCF_GUESS RESTART
       &OT T
         MINIMIZER DIIS
         PRECONDITIONER FULL_ALL

benchmarks/QS/00512_H2O/H2O-512_md.inp

@@ -1,6 +1,6 @@
 &GLOBAL
   PREFERRED_DIAG_LIBRARY ScaLAPACK
-  PRINT_LEVEL low
+  PRINT_LEVEL medium
   PROJECT H2O-512_md
   RUN_TYPE MD
 &END GLOBAL

benchmarks/QS/check-release-comparison.py

@@ -92,9 +92,11 @@ def run_benchmark(cp2k_exe_dir, input_file, mpi_wrapper="mpiexec -np {mpi_ranks}
 
     allok = True
 
-    print("""
+    print(
+        """
 CP2K | # Threads | # Ranks | Energy
------+-----------+---------+------------------------""")
+-----+-----------+---------+------------------------"""
+    )
 
     for (omp_num_threads, mpi_ranks), energy in zip(TEST_COMBINATIONS, energies):
         version = cp2k_version(omp_num_threads, mpi_ranks)
@@ -107,9 +109,11 @@ CP2K | # Threads | # Ranks | Energy
             f"{version} | {omp_num_threads:9d} | {mpi_ranks:7d} | {energy:20.14f} {mark}"
         )
 
-    print(f"""\
+    print(
+        f"""\
 ----------------------------------------------------
-mean: {mean:20.14f} +/- {var:16.12e}""")
+mean: {mean:20.14f} +/- {var:16.12e}"""
+    )
 
     return allok
 

benchmarks/QS_LiH_HFX/README.md

@@ -119,12 +119,12 @@ with later ones.
 Running on ORNL's Cray XT5 (Jaguar) the following runtime has been obtained in a setup using 8 OMP
 threads per node (8 cores per node / 16 Gb per node).
 
-| Cores | Full CP2K[s] |  HFX[s] | local HFX[s] | Mem/node[Mb] |
-| ----: | -----------: | ------: | -----------: | -----------: |
-|  1024 |      6569.07 | 6488.24 |      6406.99 |     14845.00 |
-|  2048 |      1369.92 | 1314.86 |      1259.82 |     13468.00 |
-|  4096 |       722.24 |  670.18 |       631.11 |      7293.00 |
-|  8192 |       402.18 |  352.21 |       317.59 |      4306.00 |
-| 16384 |       274.41 |  213.88 |       172.88 |      2801.00 |
-| 32768 |       201.71 |  135.47 |        85.29 |      2046.00 |
-| 65536 |       255.97 |  117.33 |        41.43 |      1673.00 |
+| Cores | Full CP2K\[s\] | HFX\[s\] | local HFX\[s\] | Mem/node\[Mb\] |
+| ----: | -------------: | -------: | -------------: | -------------: |
+|  1024 |        6569.07 |  6488.24 |        6406.99 |       14845.00 |
+|  2048 |        1369.92 |  1314.86 |        1259.82 |       13468.00 |
+|  4096 |         722.24 |   670.18 |         631.11 |        7293.00 |
+|  8192 |         402.18 |   352.21 |         317.59 |        4306.00 |
+| 16384 |         274.41 |   213.88 |         172.88 |        2801.00 |
+| 32768 |         201.71 |   135.47 |          85.29 |        2046.00 |
+| 65536 |         255.97 |   117.33 |          41.43 |        1673.00 |

benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp

@@ -32,6 +32,7 @@
     &SCF
       EPS_SCF 1.0E-6
       MAX_SCF 20
+      SCF_GUESS RESTART
       &OT
         PRECONDITIONER FULL_ALL
       &END OT

benchmarks/QS_low_scaling_GW/GW.inp

@@ -27,6 +27,7 @@
       CHOLESKY OFF
       EPS_SCF 1.0E-6
       MAX_SCF 200
+      SCF_GUESS RESTART
     &END SCF
     &XC
       &WF_CORRELATION

benchmarks/QS_low_scaling_GW/README.md

@@ -18,8 +18,8 @@ To run the benchmark, CP2K needs to be compiled with libint support (`-D__LIBINT
 
 ## Results on Piz Dora, CSCS
 
-| Input File |             Configuration | Total Number of Cores | Runtime [s] |
-| ---------- | ------------------------: | --------------------: | ----------: |
-| GW.inp     | 16 nodes x 36 MPI x 1 OMP |                   576 |         305 |
+| Input File |             Configuration | Total Number of Cores | Runtime \[s\] |
+| ---------- | ------------------------: | --------------------: | ------------: |
+| GW.inp     | 16 nodes x 36 MPI x 1 OMP |                   576 |           305 |
 
 The timings have been obtained on CRAY-XC40 (PizDora@CSCS)

benchmarks/QS_mp2_rpa/32-H2O/README.md

@@ -28,9 +28,9 @@ the additional files [`t_c_g.dat`](../../../data/t_c_g.dat) and
 
 ### Results on Piz Dora, CSCS
 
-| Input File |             Configuration | Total Number of Cores | Runtime [s] |
-| ---------- | ------------------------: | --------------------: | ----------: |
-| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |         392 |
-| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |         221 |
+| Input File |             Configuration | Total Number of Cores | Runtime \[s\] |
+| ---------- | ------------------------: | --------------------: | ------------: |
+| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |           392 |
+| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP |                   256 |           221 |
 
 \*) The timings have been obtained on CRAY-XC40 (PizDora@CSCS)

benchmarks/QS_reference/README.txt

@@ -13,6 +13,5 @@ PBE/GAPW/AE                       30.2            845
 SCAN                              14.2            249
 PBE0/ADMM                         16.8           1306
 DC-SCAN                           20.2           3525
-ccGRB-Q/SCAN                      33.2            479
 
 

benchmarks/QS_reference/w64ccGRB.inp

@@ -1,75 +0,0 @@
-&GLOBAL
-  PRINT_LEVEL LOW
-  PROJECT H2O-64
-  RUN_TYPE MD
-  &TIMINGS
-    THRESHOLD 0.001
-  &END TIMINGS
-&END GLOBAL
-
-&MOTION
-  &MD
-    ENSEMBLE NVE
-    STEPS 10
-    TEMPERATURE 300.0
-    TIMESTEP 0.5
-  &END MD
-&END MOTION
-
-&FORCE_EVAL
-  METHOD QS
-  &DFT
-    BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
-    POTENTIAL_FILE_NAME POTENTIAL_UZH
-    &MGRID
-      CUTOFF 800
-      REL_CUTOFF 60
-    &END MGRID
-    &QS
-      EPS_DEFAULT 1.0E-12
-      METHOD GPW
-    &END QS
-    &SCF
-      EPS_SCF 1.E-7
-      MAX_SCF 10
-      SCF_GUESS ATOMIC
-      &OT ON
-        MINIMIZER DIIS
-        PRECONDITIONER FULL_SINGLE_INVERSE
-      &END OT
-      &OUTER_SCF
-        EPS_SCF 1.E-7
-        MAX_SCF 10
-      &END OUTER_SCF
-      &PRINT
-        &RESTART OFF
-        &END RESTART
-      &END PRINT
-    &END SCF
-    &XC
-      &XC_FUNCTIONAL
-        &MGGA_C_R2SCAN
-        &END MGGA_C_R2SCAN
-        &MGGA_X_R2SCAN
-        &END MGGA_X_R2SCAN
-      &END XC_FUNCTIONAL
-    &END XC
-  &END DFT
-  &SUBSYS
-    &CELL
-      ABC 12.4138 12.4138 12.4138
-    &END CELL
-    &KIND H
-      BASIS_SET ORB ccGRB-Q-q1
-      POTENTIAL GTH-MGGA-q1
-    &END KIND
-    &KIND O
-      BASIS_SET ORB ccGRB-Q-q6
-      POTENTIAL GTH-MGGA-q6
-    &END KIND
-    &TOPOLOGY
-      COORD_FILE_FORMAT xyz
-      COORD_FILE_NAME geom.xyz
-    &END TOPOLOGY
-  &END SUBSYS
-&END FORCE_EVAL

benchmarks/QS_reference/w64ccGRB.ref

@@ -1,189 +0,0 @@
- CP2K| version string:                 CP2K version 2026.1 (Development Version)
- CP2K| source code revision number:                                   39a6033793
- CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma a
- CP2K|            ce deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite sirius
- CP2K|             libvori libbqb libtorch mimic libvdwxc hdf5 trexio libsmeagol
- CP2K|            l greenx
-
- GLOBAL| Total number of message passing processes                            48
- GLOBAL| Number of threads for this process                                    2
- GLOBAL| CPU model name                          AMD EPYC 7401 24-Core Processor
-
- MD| ***************************************************************************
- MD| Step number                                                              10
- MD| Time [fs]                                                          5.000000
- MD| Conserved quantity [hartree]                            -0.110131201702E+04
- MD| ---------------------------------------------------------------------------
- MD|                                          Instantaneous             Averages
- MD| CPU time per MD step [s]                     35.218158            47.869443
- MD| Energy drift per atom [K]          -0.131390165988E+01  -0.698963310316E+00
- MD| Potential energy [hartree]         -0.110158135777E+04  -0.110156769201E+04
- MD| Kinetic energy [hartree]            0.269340752994E+00   0.256042491407E+00
- MD| Temperature [K]                             296.862064           282.204983
- MD| ***************************************************************************
- MD| Estimated peak process memory after this step [MiB]                     692
-
- -------------------------------------------------------------------------------
- -                                                                             -
- -                                T I M I N G                                  -
- -                                                                             -
- -------------------------------------------------------------------------------
- SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
-                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
- CP2K                                 1  1.0    0.019    0.023  479.099  479.111
- qs_mol_dyn_low                       1  2.0    0.020    0.020  478.890  478.902
- qs_forces                           11  3.9    0.002    0.002  478.816  478.828
- qs_energies                         11  4.9    0.002    0.003  442.333  442.396
- scf_env_do_scf                      11  5.9    0.001    0.002  413.851  413.872
- velocity_verlet                     10  3.0    0.002    0.002  372.446  372.457
- scf_env_do_scf_inner_loop           99  6.8    0.005    0.014  359.191  359.203
- rebuild_ks_matrix                  110  8.5    0.001    0.001  227.840  228.878
- qs_ks_build_kohn_sham_matrix       110  9.5    0.030    0.039  227.839  228.877
- qs_ks_update_qs_env                112  7.8    0.002    0.002  197.044  197.946
- sum_up_and_integrate               110 10.5    0.008    0.011  169.438  169.692
- integrate_v_rspace                 220 11.5    0.015    0.018  169.282  169.526
- qs_rho_update_rho_low              110  7.9    0.002    0.002  156.297  156.689
- calculate_rho_elec                 220  8.9    0.210    0.232  156.295  156.687
- grid_integrate_task_list           220 12.5  140.219  147.201  140.219  147.201
- grid_collocate_task_list           220  9.9  123.134  131.477  123.134  131.477
- dbcsr_multiply_generic            1975 12.5    0.135    0.160   71.642   73.450
- multiply_cannon                   1975 13.5    0.258    0.349   55.160   58.975
- multiply_cannon_loop              1975 14.5    0.279    0.348   52.039   57.039
- init_scf_loop                       13  6.8    0.001    0.001   54.630   54.638
- multiply_cannon_multrec          23700 15.5   30.767   51.243   30.787   51.262
- mp_waitall_1                    182288 16.5   20.746   51.062   20.746   51.062
- qs_scf_new_mos                      99  7.8    0.001    0.003   47.097   48.519
- qs_scf_loop_do_ot                   99  8.8    0.001    0.002   47.096   48.517
- multiply_cannon_metrocomm3       23700 15.5    0.074    0.081   15.797   46.330
- ot_scf_mini                         99  9.8    0.003    0.003   42.776   44.032
- fft_wrap_pw1pw2                   2871 12.6    0.122    0.152   41.986   43.782
- fft_wrap_pw1pw2_400               1551 13.9    1.712    1.887   36.891   38.622
- qs_vxc_create                      110 10.5    0.004    0.005   37.743   37.950
- xc_vxc_pw_create                   110 11.5    0.199    0.252   37.740   37.947
- density_rs2pw                      220  9.9    0.017    0.019   28.646   35.958
- fft3d_ps                          2871 14.6   14.807   15.986   31.881   33.324
- qs_ks_update_qs_env_forces          11  4.9    0.000    0.000   31.335   31.467
- ot_mini                             99 10.8    0.001    0.001   25.690   27.038
- prepare_preconditioner              13  7.8    0.000    0.000   26.319   26.529
- make_preconditioner                 13  8.8    0.000    0.001   26.319   26.529
- xc_rho_set_and_dset_create         110 12.5    0.263    0.323   24.080   25.772
- init_scf_run                        11  5.9    0.000    0.000   23.815   23.825
- scf_env_initial_rho_setup           11  6.9    0.000    0.001   23.815   23.824
- transfer_rs2pw                     891 10.8    0.024    0.033   16.101   23.518
- mp_waitany                       19844 14.1   15.159   23.172   15.159   23.172
- wfi_extrapolate                     11  7.9    0.002    0.002   21.786   21.787
- xc_pw_derive                       660 13.5    0.018    0.021   19.453   21.364
- potential_pw2rs                    220 12.5    0.028    0.031   19.402   19.753
- transfer_rs2pw_400                 231 11.8    1.350    1.798   11.391   18.677
- make_full_inverse_cholesky          13  9.8    0.000    0.001   17.807   17.993
- mp_alltoall_d11v                  2283 13.5   11.289   16.957   11.289   16.957
- apply_preconditioner_dbcsr         112 12.8    0.000    0.000   15.272   16.451
- apply_single                       112 13.8    0.001    0.001   15.272   16.451
- xc_functional_eval                 220 13.5    0.004    0.005   14.164   15.815
- libxc_lda_eval                     220 14.5   14.148   15.801   14.160   15.812
- ot_diis_step                        99 11.8    0.005    0.006   15.161   15.161
- rs_gather_matrices                 220 12.5    1.066    1.291    9.280   15.066
- mp_alltoall_z22v                  2871 16.6   12.407   14.961   12.407   14.961
- xc_pw_divergence                   110 12.5    0.009    0.011   13.089   14.726
- multiply_cannon_metrocomm4       21725 15.5    0.092    0.117    4.602   12.389
- mp_irecv_dv                      62105 16.0    4.643   12.385    4.643   12.385
- transfer_pw2rs                     891 13.4    0.028    0.038   11.855   11.896
- qs_ot_get_derivative                99 11.8    0.001    0.002   10.443   11.717
- cp_fm_cholesky_invert               13 10.8   11.168   11.211   11.168   11.211
- yz_to_x                           1221 15.3    1.975    2.374    8.688   10.837
- make_m2s                          3950 13.5    0.072    0.081    9.953   10.273
- mp_sum_l                          9279 13.6    5.067    9.274    5.067    9.274
- make_images                       3950 14.5    0.734    1.143    8.571    8.930
- make_full_single_inverse            13  9.8    0.002    0.003    7.885    8.086
- x_to_yz                           1210 16.0    1.789    2.030    7.361    7.672
- transfer_pw2rs_400                 231 14.3    3.143    3.414    6.507    6.754
- cp_dbcsr_sm_fm_multiply             45  9.4    0.002    0.002    6.539    6.554
- qs_ot_get_derivative_taylor         81 12.9    0.003    0.004    5.114    6.150
- cp_dbcsr_sm_fm_multiply_core        45 10.4    0.000    0.000    5.638    6.015
- mp_sum_d                          3837 11.5    3.298    5.774    3.298    5.774
- qs_ot_get_p                        112 10.5    0.001    0.002    3.745    5.453
- cp_fm_cholesky_decompose            26 10.6    5.275    5.362    5.275    5.362
- calculate_dm_sparse                110  9.7    0.001    0.002    4.805    5.290
- build_core_hamiltonian_matrix_      11  4.9    0.001    0.002    4.564    4.829
- rs_scatter_matrices                242  9.9    1.481    1.780    4.123    4.647
- dbcsr_dot                         1040 12.2    0.447    0.495    2.215    4.289
- make_images_data                  3950 15.5    0.057    0.070    3.529    4.119
- pw_gather_p                       1441 14.1    3.490    3.731    3.490    3.731
- hybrid_alltoall_any               4089 16.4    0.289    1.555    3.073    3.593
- transfer_pw2rs_140                 220 14.5    1.238    1.324    3.288    3.395
- pw_scatter_p                      1430 15.1    2.982    3.382    2.982    3.382
- qs_energies_init_hamiltonians       11  5.9    0.000    0.001    3.361    3.361
- transfer_rs2pw_140                 220 11.9    1.136    1.370    3.147    3.298
- make_images_sizes                 3950 15.5    0.005    0.006    2.536    3.183
- mp_alltoall_i44                   3950 16.5    2.531    3.179    2.531    3.179
- pw_derive                          990 13.8    2.904    3.176    2.904    3.176
- arnoldi_generalized_ev              13 10.8    0.001    0.001    3.044    3.087
- mp_alltoall_i22                    607 13.6    1.709    2.928    1.709    2.928
- dbcsr_sym_matrix_vector_mult      1266 12.5    0.029    0.041    2.855    2.888
- fft_wrap_pw1pw2_140                440 13.2    0.084    0.111    2.543    2.785
- build_core_ppl_forces               11  5.9    2.474    2.781    2.474    2.781
- pw_poisson_solve                   110 10.5    0.005    0.008    2.707    2.765
- gev_build_subspace                  23 11.4    0.012    0.026    2.613    2.623
- copy_dbcsr_to_fm                   139 10.8    0.004    0.005    1.657    2.436
- dbcsr_complete_redistribute        314 11.8    0.461    0.527    1.884    2.349
- pw_copy                           2090 13.1    2.122    2.316    2.122    2.316
- make_basis_sm                       13  9.4    0.001    0.001    2.302    2.310
- make_images_pack                  3950 15.5    1.533    2.280    1.555    2.299
- build_core_hamiltonian_matrix       11  6.9    0.002    0.002    2.091    2.225
- ot_scf_init                         13  7.8    0.002    0.002    2.116    2.131
- buffer_matrices_ensure_size       3950 14.5    1.359    1.995    1.359    1.995
- dbcsr_sym_matrix_vector_mult_l    1266 13.5    1.598    1.837    1.605    1.843
- reorthogonalize_vectors             10  9.0    0.000    0.000    1.809    1.816
- pw_poisson_set                     111 11.4    0.009    0.012    1.702    1.760
- parallel_gemm_fm_cosma              95  8.9    1.694    1.752    1.694    1.752
- transfer_pw2rs_50                  220 14.5    0.385    0.442    1.576    1.751
- copy_fm_to_dbcsr                   175 10.8    0.001    0.002    1.303    1.723
- mp_allgather_i34                  1975 14.5    1.319    1.670    1.319    1.670
- dbcsr_desymmetrize_deep            139 11.8    0.083    0.112    0.881    1.625
- fft_wrap_pw1pw2_50                 440 13.2    0.016    0.018    1.451    1.553
- dbcsr_make_dense_low              8068 15.8    0.045    0.048    1.262    1.524
- rs_grid_zero                       462 15.2    1.445    1.515    1.445    1.515
- qs_ot_get_orbitals                  99 10.8    0.001    0.001    1.444    1.500
- make_dense_data                   8068 16.8    1.139    1.368    1.193    1.453
- dbcsr_make_images_dense           3286 14.9    0.037    0.040    1.244    1.449
- build_core_ppl                      11  7.9    1.313    1.443    1.313    1.443
- pw_axpy                           1540 11.6    1.365    1.430    1.365    1.430
- qs_ot_get_derivative_diag           18 12.0    0.001    0.001    1.091    1.394
- mp_sendrecv_dv                   20680 12.9    1.209    1.343    1.209    1.343
- qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.186    1.319
- cp_dbcsr_plus_fm_fm_t               22  8.9    0.001    0.001    1.211    1.306
- transfer_rs2pw_50                  220 11.9    0.243    0.261    1.170    1.283
- compute_matrix_w                    11  5.9    0.000    0.000    1.178    1.246
- calculate_w_matrix_ot               11  6.9    0.001    0.002    1.178    1.246
- build_core_ppnl_forces              11  5.9    1.143    1.240    1.143    1.240
- pw_copy_to_array                  1441 14.1    1.048    1.231    1.048    1.231
- mp_sum_dv                         7212 14.3    0.931    1.130    0.931    1.130
- fft_wrap_pw1pw2_20                 440 13.2    0.005    0.006    0.979    1.049
- mp_irecv_dm3                      5412 14.1    0.461    0.959    0.461    0.959
- transfer_fm_to_dbcsr                13  9.8    0.000    0.000    0.627    0.915
- transfer_dbcsr_to_fm                13 10.8    0.001    0.002    0.806    0.868
- pw_copy_from_array                1430 15.1    0.647    0.835    0.647    0.835
- mp_alltoall_z11v                   440 16.2    0.771    0.816    0.771    0.816
- calculate_rho_core                  11  7.9    0.051    0.058    0.671    0.812
- dbcsr_rep_row_to_rep_col_vec      1266 13.5    0.036    0.070    0.635    0.810
- cp_fm_uplo_to_full                  46 13.0    0.578    0.800    0.578    0.800
- multiply_cannon_metrocomm1       23700 15.5    0.037    0.046    0.342    0.750
- build_kinetic_matrix_low            22  6.9    0.668    0.711    0.689    0.734
- calculate_ecore_overlap             22  5.9    0.000    0.001    0.437    0.728
- build_overlap_matrix_low            22  6.9    0.645    0.687    0.675    0.716
- external_control                   109  7.3    0.001    0.002    0.180    0.702
- mp_bcast_b_src                     129  8.9    0.179    0.702    0.179    0.702
- dbcsr_finalize                    4461 13.7    0.031    0.059    0.531    0.685
- dbcsr_copy                        4672 12.8    0.486    0.546    0.562    0.672
- dbcsr_merge_all                   3948 15.0    0.077    0.143    0.477    0.618
- dbcsr_col_vec_to_rep_row          1800 14.0    0.023    0.032    0.411    0.602
- mp_isendrecv_dv                  20680 15.5    0.199    0.596    0.199    0.596
- calculate_first_density_matrix       1  7.0    0.000    0.000    0.585    0.592
- qs_ot_p2m_diag                      20 11.0    0.002    0.004    0.550    0.553
- evaluate_core_matrix_traces        110  8.5    0.001    0.001    0.537    0.539
- calculate_ptrace_kp                220  9.5    0.001    0.001    0.536    0.538
- qs_create_task_list                 11  7.9    0.000    0.000    0.493    0.517
- generate_qs_task_list               11  8.9    0.221    0.255    0.493    0.517
- transfer_pw2rs_20                  220 14.5    0.083    0.097    0.456    0.510
- dbcsr_add_wm_from_matrix           418 13.0    0.036    0.108    0.388    0.485
- -------------------------------------------------------------------------------

benchmarks/QS_single_node/README.md

@@ -1,5 +1,5 @@
 # Quickstep Single Node Regression Tests
 
 The purpose of these tests is to give a quick idea of the performance of a system, when only a
-single node is available. The tests should run in < 5 minutes on a modern node, and require less
+single node is available. The tests should run in \< 5 minutes on a modern node, and require less
 than 16Gb of memory.

benchmarks/QS_single_node/diag_cu144_broy.inp

@@ -2,6 +2,8 @@
   PROJECT diag_cu72_broy
   ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
   RUN_TYPE ENERGY
+  &PRINT_ELPA ON
+  &END PRINT_ELPA
 &END GLOBAL
 
 &FORCE_EVAL

benchmarks/QS_single_node/diag_cu72_broy.inp

@@ -2,6 +2,8 @@
   PROJECT diag_cu72_broy
   ! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
   RUN_TYPE ENERGY
+  &PRINT_ELPA ON
+  &END PRINT_ELPA
 &END GLOBAL
 
 &FORCE_EVAL

benchmarks/QS_single_node/do_benchmark

@@ -9,7 +9,7 @@ postfix=""
 # used ranks, can be any value, by default the number of physical cores on the node
 ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}')
 # adjust command for testing as needed
-command="mpirun -np $ranks ../../../install/bin/cp2k.popt"
+command="mpirun -np $ranks ../../../exe/local/cp2k.popt"
 # iterations used for testing (best value retained for benchmark result)
 maxiter=3
 

ci/cscs_daint_spack_psmp.yaml

@@ -1,151 +0,0 @@
-include:
-  - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
-
-stages:
-  - deps
-  - cp2k
-  - test
-  - benchmark
-
-variables:
-  REPOSITORY: cp2k_daint
-  BUILDER: spack
-  VERSION: psmp
-  TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "ubuntu:26.04"
-  CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
-  DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
-
-build deps daint:
-  extends: .container-builder-cscs-gh200
-  stage: deps
-  timeout: 6h
-  before_script:
-    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
-    - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
-    - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
-  artifacts:
-    reports:
-      dotenv: build.env
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "CP2K_VERSION",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-ef openpmd -np 4"
-    NUM_PROCS: 64
-    KUBERNETES_CPU_REQUEST: 64
-    KUBERNETES_CPU_LIMIT: 64
-    KUBERNETES_MEMORY_REQUEST: 128Gi
-    KUBERNETES_MEMORY_LIMIT: 128Gi
-
-build cp2k daint:
-  extends: .container-builder-cscs-gh200
-  stage: cp2k
-  needs: ["build deps daint"]
-  timeout: 6h
-  before_script:
-    - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
-  after_script:
-    - podman images
-    - podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME}
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "DEPS_IMAGE",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: "-ef openpmd"
-    NUM_PROCS: 32
-    KUBERNETES_CPU_REQUEST: 32
-    KUBERNETES_CPU_LIMIT: 32
-    PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
-
-test cp2k daint:
-  extends: .baremetal-runner-daint-gh200
-  stage: test
-  needs: ["build cp2k daint"]
-  timeout: 6h
-  script:
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
-  variables:
-    SLURM_CPUS_PER_TASK: 4
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 8
-    SLURM_NTASKS_PER_NODE: 8
-    SLURM_TIMELIMIT: 15
-    USE_MPI: YES
-
-regression test cp2k daint:
-  extends: .baremetal-runner-daint-gh200
-  stage: test
-  needs: ["build cp2k daint","test cp2k daint"]
-  timeout: 6h
-  script:
-    - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
-  variables:
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 288
-    SLURM_TIMELIMIT: 60
-    USE_MPI: YES
-
-benchmark cp2k 1 daint node:
-  extends: .container-runner-daint-gh200
-  stage: benchmark
-  needs: ["build cp2k daint","test cp2k daint"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
-  script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
-  variables:
-    SLURM_CPU_BIND: cores
-    SLURM_CPUS_PER_TASK: 3
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 72
-    SLURM_NTASKS_PER_NODE: 72
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES
-
-benchmark cp2k 1 daint node elpa:
-  extends: .container-runner-daint-gh200
-  stage: benchmark
-  needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
-  script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
-  variables:
-    SLURM_CPU_BIND: cores
-    SLURM_CPUS_PER_TASK: 3
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 72
-    SLURM_NTASKS_PER_NODE: 72
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES

ci/cscs_daint_spack_psmp_h100.yaml

@@ -1,151 +0,0 @@
-include:
-  - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
-
-stages:
-  - deps
-  - cp2k
-  - test
-  - benchmark
-
-variables:
-  REPOSITORY: cp2k_daint
-  BUILDER: spack
-  VERSION: psmp
-  TAG: "${BUILDER}_${VERSION}_h100"
-  UBUNTU_IMAGE_NAME: "docker.io/nvidia/cuda:12.9.2-devel-ubuntu24.04"
-  CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
-  DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
-
-build deps daint:
-  extends: .container-builder-cscs-gh200
-  stage: deps
-  timeout: 6h
-  before_script:
-    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
-    - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
-    - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
-  artifacts:
-    reports:
-      dotenv: build.env
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "CP2K_VERSION",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-ef openpmd -gpu GH200 -np 4"
-    NUM_PROCS: 64
-    KUBERNETES_CPU_REQUEST: 64
-    KUBERNETES_CPU_LIMIT: 64
-    KUBERNETES_MEMORY_REQUEST: 256Gi
-    KUBERNETES_MEMORY_LIMIT: 256Gi
-
-build cp2k daint:
-  extends: .container-builder-cscs-gh200
-  stage: cp2k
-  needs: ["build deps daint"]
-  timeout: 6h
-  before_script:
-    - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
-  after_script:
-    - podman images
-    - podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME}
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "DEPS_IMAGE",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: "-ef openpmd -gpu GH200"
-    NUM_PROCS: 32
-    KUBERNETES_CPU_REQUEST: 32
-    KUBERNETES_CPU_LIMIT: 32
-    PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
-
-test cp2k daint:
-  extends: .baremetal-runner-daint-gh200
-  stage: test
-  needs: ["build cp2k daint"]
-  timeout: 6h
-  script:
-    - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
-    - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
-  variables:
-    SLURM_CPUS_PER_TASK: 4
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 8
-    SLURM_NTASKS_PER_NODE: 8
-    SLURM_TIMELIMIT: 15
-    USE_MPI: YES
-
-regression test cp2k daint:
-  extends: .baremetal-runner-daint-gh200
-  stage: test
-  needs: ["build cp2k daint"]
-  timeout: 6h
-  script:
-    - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --device nvidia.com/gpu=all --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
-  variables:
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 224
-    SLURM_TIMELIMIT: 60
-    USE_MPI: YES
-
-benchmark cp2k 1 daint node:
-  extends: .container-runner-daint-gh200
-  stage: benchmark
-  needs: ["build cp2k daint","test cp2k daint"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
-  script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
-  variables:
-    SLURM_CPU_BIND: cores
-    SLURM_CPUS_PER_TASK: 3
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 72
-    SLURM_NTASKS_PER_NODE: 72
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES
-
-benchmark cp2k 1 daint node elpa:
-  extends: .container-runner-daint-gh200
-  stage: benchmark
-  needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
-  script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
-  variables:
-    SLURM_CPU_BIND: cores
-    SLURM_CPUS_PER_TASK: 3
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 72
-    SLURM_NTASKS_PER_NODE: 72
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES

ci/cscs_eiger_spack_psmp.yaml

@@ -1,197 +0,0 @@
-include:
-  - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
-
-stages:
-  - deps
-  - cp2k
-  - test
-  - benchmark
-
-variables:
-  REPOSITORY: cp2k_eiger
-  BUILDER: spack
-  VERSION: psmp
-  TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "ubuntu:26.04"
-  CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
-  DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
-
-build deps eiger:
-  extends: .container-builder-cscs-zen2
-  stage: deps
-  timeout: 6h
-  before_script:
-    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
-    - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
-    - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
-  artifacts:
-    reports:
-      dotenv: build.env
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "CP2K_VERSION",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-ef openpmd -np 4"
-    NUM_PROCS: 64
-    KUBERNETES_CPU_REQUEST: 64
-    KUBERNETES_CPU_LIMIT: 64
-    KUBERNETES_MEMORY_REQUEST: 128Gi
-    KUBERNETES_MEMORY_LIMIT: 128Gi
-
-build cp2k eiger:
-  extends: .container-builder-cscs-zen2
-  stage: cp2k
-  needs: ["build deps eiger"]
-  timeout: 6h
-  before_script:
-    - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
-  after_script:
-    - podman images
-    - podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME}
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "DEPS_IMAGE",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: "-ef openpmd"
-    NUM_PROCS: 32
-    KUBERNETES_CPU_REQUEST: 32
-    KUBERNETES_CPU_LIMIT: 32
-    PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
-
-test cp2k eiger:
-  extends: .baremetal-runner-eiger-zen2
-  stage: test
-  needs: ["build cp2k eiger"]
-  timeout: 6h
-  script:
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_CPUS_PER_TASK: 4
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 8
-    SLURM_NTASKS_PER_NODE: 8
-    SLURM_TIMELIMIT: 15
-    USE_MPI: YES
-
-regression test cp2k eiger:
-  extends: .baremetal-runner-eiger-zen2
-  stage: test
-  needs: ["build cp2k eiger","test cp2k eiger"]
-  timeout: 6h
-  script:
-    - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 128
-    SLURM_TIMELIMIT: 60
-    USE_MPI: YES
-
-benchmark cp2k 1 eiger node:
-  extends: .container-runner-eiger-zen2
-  stage: benchmark
-  needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-  script:
-    - cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_CPUS_PER_TASK: 1
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 128
-    SLURM_NTASKS_PER_NODE: 128
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES
-
-benchmark cp2k 1 eiger node elpa:
-  extends: .container-runner-eiger-zen2
-  stage: benchmark
-  needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 1 eiger node"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-  script:
-    - cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_CPUS_PER_TASK: 1
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 128
-    SLURM_NTASKS_PER_NODE: 128
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES
-
-benchmark cp2k 2 eiger nodes:
-  extends: .container-runner-eiger-zen2
-  stage: benchmark
-  needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
-  script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_CPUS_PER_TASK: 1
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 2
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 256
-    SLURM_NTASKS_PER_NODE: 128
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES
-
-benchmark cp2k 2 eiger nodes elpa:
-  extends: .container-runner-eiger-zen2
-  stage: benchmark
-  needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 2 eiger nodes"]
-  timeout: 6h
-  image: ${CSCS_IMAGE_NAME}
-  before_script:
-    - export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
-    - export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
-  script:
-    - cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_CPUS_PER_TASK: 1
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 2
-    SLURM_MPI_TYPE: pmi2
-    SLURM_NTASKS: 256
-    SLURM_NTASKS_PER_NODE: 128
-    SLURM_TIMELIMIT: 30
-    USE_MPI: YES

ci/cscs_eiger_spack_ssmp.yaml

@@ -1,103 +0,0 @@
-include:
-  - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
-
-stages:
-  - deps
-  - cp2k
-  - test
-
-variables:
-  REPOSITORY: cp2k_eiger
-  BUILDER: spack
-  VERSION: ssmp
-  TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "ubuntu:26.04"
-  CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
-  DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
-
-build deps eiger:
-  extends: .container-builder-cscs-zen2
-  stage: deps
-  timeout: 6h
-  before_script:
-    - DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
-    - export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
-    - echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
-  artifacts:
-    reports:
-      dotenv: build.env
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "CP2K_VERSION",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-np 4"
-    NUM_PROCS: 64
-    KUBERNETES_CPU_REQUEST: 64
-    KUBERNETES_CPU_LIMIT: 64
-    KUBERNETES_MEMORY_REQUEST: 64Gi
-    KUBERNETES_MEMORY_LIMIT: 64Gi
-
-build cp2k eiger:
-  extends: .container-builder-cscs-zen2
-  stage: cp2k
-  needs: ["build deps eiger"]
-  timeout: 6h
-  before_script:
-    - echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
-  after_script:
-    - podman images
-    - podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME}
-  variables:
-    DOCKER_BUILD_ARGS: '[
-      "BASE_IMAGE",
-      "DEPS_IMAGE",
-      "FEATURE_FLAGS",
-      "NUM_PROCS"
-    ]'
-    DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
-    BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
-    DEPS_IMAGE: ${DEPS_IMAGE_NAME}
-    FEATURE_FLAGS: ""
-    NUM_PROCS: 32
-    KUBERNETES_CPU_REQUEST: 32
-    KUBERNETES_CPU_LIMIT: 32
-    PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
-
-test cp2k eiger:
-  extends: .baremetal-runner-eiger-zen2
-  stage: test
-  needs: ["build cp2k eiger"]
-  timeout: 6h
-  script:
-    - podman run --env OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_CPUS_PER_TASK: 8
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 1
-    SLURM_NTASKS_PER_NODE: 1
-    SLURM_TIMELIMIT: 15
-
-regression test cp2k eiger:
-  extends: .baremetal-runner-eiger-zen2
-  stage: test
-  needs: ["build cp2k eiger","test cp2k eiger"]
-  timeout: 6h
-  script:
-    - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
-    - podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
-  variables:
-    SLURM_CONSTRAINT: mc
-    SLURM_DEBUG: 1
-    SLURM_HINT: nomultithread
-    SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 128
-    SLURM_TIMELIMIT: 60

ci/docker/build_cp2k_spack.Dockerfile

@@ -1,65 +0,0 @@
-# Dockerfile for CP2K continuous integration (CI) runs
-#
-# A stand-alone build in this folder can be performed with:
-# podman build --build-arg DEPS_IMAGE=<image id> --shm-size=1g -f build_cp2k_spack.Dockerfile ../../
-#
-# Stage 2: Build CP2K
-
-ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04}
-ARG DEPS_IMAGE=${DEPS_IMAGE:-}
-
-FROM "${DEPS_IMAGE}" AS build_cp2k
-
-# Setup CUDA environment
-ENV CUDA_HOME=/usr/local/cuda
-ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"
-
-# Retrieve the number of available CPU cores
-ARG NUM_PROCS
-ENV NUM_PROCS=${NUM_PROCS:-32}
-
-ARG FEATURE_FLAGS
-ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
-
-# Build CP2K
-WORKDIR /opt/cp2k
-COPY ./src ./src
-COPY ./data ./data
-COPY ./tools/build_utils ./tools/build_utils
-COPY ./cmake ./cmake
-COPY ./CMakeLists.txt .
-
-RUN ./make_cp2k.sh -cray -cv ${CP2K_VERSION} -uc no -j${NUM_PROCS} ${FEATURE_FLAGS}
-
-# Stage 3: Install CP2K
-
-FROM "${BASE_IMAGE}" AS install_cp2k
-
-RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
-    g++ gcc gfortran \
-    python3 \
-    && rm -rf /var/lib/apt/lists/*
-
-WORKDIR /opt/cp2k
-
-# Install CP2K dependencies built with spack
-COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
-
-# Install CP2K
-COPY --from=build_cp2k /opt/cp2k/install ./install
-
-# Install CP2K regression tests
-COPY ./tests ./tests
-COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
-
-# Install CP2K/Quickstep CI benchmarks
-COPY ./benchmarks/CI ./benchmarks/CI
-
-# Do not rely only on LD_LIBRARY_PATH because it is fragile
-COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
-RUN ldconfig
-
-# Create entrypoint and finalise container build
-WORKDIR /mnt
-ENTRYPOINT ["/opt/cp2k/install/bin/launch"]
-CMD ["cp2k", "--help", "--version"]

ci/docker/build_deps_spack.Dockerfile

@@ -1,59 +0,0 @@
-# Dockerfile for CP2K continuous integration (CI) runs
-#
-# A stand-alone build in this folder can be performed with:
-# podman build --shm-size=1g -f build_deps_spack.Dockerfile ../../
-#
-# Stage 1: Create a base image providing the dependencies for building a CP2K binary
-
-ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04}
-
-FROM "${BASE_IMAGE}" AS build_deps
-
-# Install packages required to build the CP2K dependencies with Spack
-RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
-    bzip2 \
-    ca-certificates \
-    cmake \
-    g++ gcc gfortran \
-    git \
-    gnupg \
-    libssh-dev \
-    libssl-dev \
-    libtool \
-    libtool-bin \
-    lsb-release \
-    make \
-    patch \
-    pkgconf \
-    python3 \
-    python3-dev \
-    python3-pip \
-    python3-venv \
-    unzip \
-    wget \
-    xxd \
-    xz-utils \
-    zstd \
-    && rm -rf /var/lib/apt/lists/*
-
-# Setup CUDA environment
-ENV CUDA_HOME=/usr/local/cuda
-ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"
-
-# Retrieve the number of available CPU cores
-ARG NUM_PROCS
-ENV NUM_PROCS=${NUM_PROCS:-32}
-
-ARG CP2K_VERSION
-ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
-
-ARG FEATURE_FLAGS
-ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
-
-# Build CP2K dependencies
-WORKDIR /opt/cp2k
-COPY ./tools/spack ./tools/spack
-COPY ./tools/docker ./tools/docker
-COPY ./make_cp2k.sh .
-
-RUN ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -uc no -ue -j${NUM_PROCS} ${FEATURE_FLAGS}

cmake/CheckCompilerSupport.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/CheckFortranSourceRuns.cmake

@@ -0,0 +1,189 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+# Distributed under the OSI-approved BSD 3-Clause License.  See accompanying
+# file Copyright.txt or https://cmake.org/licensing for details.
+
+#[=======================================================================[.rst:
+CheckFortranSourceRuns
+----------------------
+
+Check if given Fortran source compiles and links into an executable and can
+subsequently be run.
+
+.. command:: check_fortran_source_runs
+
+  .. code-block:: cmake
+
+    check_fortran_source_runs(<code> <resultVar>
+        [SRC_EXT <extension>])
+
+  Check that the source supplied in ``<code>`` can be compiled as a Fortran source
+  file, linked as an executable and then run. The ``<code>`` must be a Fortran program
+  containing at least an ``end`` statement--for example:
+
+  .. code-block:: cmake
+
+    check_fortran_source_runs("real :: x[*]; call co_sum(x); end" F2018coarrayOK)
+
+  This command can help avoid costly build processes when a compiler lacks support
+  for a necessary feature, or a particular vendor library is not compatible with
+  the Fortran compiler version being used. Some of these failures only occur at runtime
+  instead of linktime, and a trivial runtime example can catch the issue before the
+  main build process.
+
+  If the ``<code>`` could be built and run
+  successfully, the internal cache variable specified by ``<resultVar>`` will
+  be set to 1, otherwise it will be set to an value that evaluates to boolean
+  false (e.g. an empty string or an error message).
+
+  By default, the test source file will be given a ``.F90`` file extension. The
+  ``SRC_EXT`` option can be used to override this with ``.<extension>`` instead.
+
+  The underlying check is performed by the :command:`try_run` command. The
+  compile and link commands can be influenced by setting any of the following
+  variables prior to calling ``check_fortran_source_runs()``:
+
+  ``CMAKE_REQUIRED_FLAGS``
+    Additional flags to pass to the compiler. Note that the contents of
+    :variable:`CMAKE_Fortran_FLAGS <CMAKE_<LANG>_FLAGS>` and its associated
+    configuration-specific variable are automatically added to the compiler
+    command before the contents of ``CMAKE_REQUIRED_FLAGS``.
+
+  ``CMAKE_REQUIRED_DEFINITIONS``
+    A :ref:`;-list <CMake Language Lists>` of compiler definitions of the form
+    ``-DFOO`` or ``-DFOO=bar``. A definition for the name specified by
+    ``<resultVar>`` will also be added automatically.
+
+  ``CMAKE_REQUIRED_INCLUDES``
+    A :ref:`;-list <CMake Language Lists>` of header search paths to pass to
+    the compiler. These will be the only header search paths used by
+    ``try_run()``, i.e. the contents of the :prop_dir:`INCLUDE_DIRECTORIES`
+    directory property will be ignored.
+
+  ``CMAKE_REQUIRED_LINK_OPTIONS``
+    A :ref:`;-list <CMake Language Lists>` of options to add to the link
+    command (see :command:`try_run` for further details).
+
+  ``CMAKE_REQUIRED_LIBRARIES``
+    A :ref:`;-list <CMake Language Lists>` of libraries to add to the link
+    command. These can be the name of system libraries or they can be
+    :ref:`Imported Targets <Imported Targets>` (see :command:`try_run` for
+    further details).
+
+  ``CMAKE_REQUIRED_QUIET``
+    If this variable evaluates to a boolean true value, all status messages
+    associated with the check will be suppressed.
+
+  The check is only performed once, with the result cached in the variable
+  named by ``<resultVar>``. Every subsequent CMake run will re-use this cached
+  value rather than performing the check again, even if the ``<code>`` changes.
+  In order to force the check to be re-evaluated, the variable named by
+  ``<resultVar>`` must be manually removed from the cache.
+
+#]=======================================================================]
+
+include_guard(GLOBAL)
+
+macro(CHECK_Fortran_SOURCE_RUNS SOURCE VAR)
+  if(NOT DEFINED "${VAR}")
+    set(_SRC_EXT)
+    set(_key)
+    foreach(arg ${ARGN})
+      if("${arg}" MATCHES "^(SRC_EXT)$")
+        set(_key "${arg}")
+      elseif(_key)
+        list(APPEND _${_key} "${arg}")
+      else()
+        message(FATAL_ERROR "Unknown argument:\n  ${arg}\n")
+      endif()
+    endforeach()
+    if(NOT _SRC_EXT)
+      set(_SRC_EXT F90)
+    endif()
+    if(CMAKE_REQUIRED_LINK_OPTIONS)
+      set(CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS
+          LINK_OPTIONS ${CMAKE_REQUIRED_LINK_OPTIONS})
+    else()
+      set(CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS)
+    endif()
+    if(CMAKE_REQUIRED_LIBRARIES)
+      set(CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES
+          LINK_LIBRARIES ${CMAKE_REQUIRED_LIBRARIES})
+    else()
+      set(CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES)
+    endif()
+    if(CMAKE_REQUIRED_INCLUDES)
+      set(CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES
+          "-DINCLUDE_DIRECTORIES:STRING=${CMAKE_REQUIRED_INCLUDES}")
+    else()
+      set(CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES)
+    endif()
+    file(WRITE
+         "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src.${_SRC_EXT}"
+         "${SOURCE}\n")
+
+    if(NOT CMAKE_REQUIRED_QUIET)
+      message(CHECK_START "Performing Test ${VAR}")
+    endif()
+    try_run(
+      ${VAR}_EXITCODE ${VAR}_COMPILED ${CMAKE_BINARY_DIR}
+      ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src.${_SRC_EXT}
+      COMPILE_DEFINITIONS
+        -D${VAR} ${CMAKE_REQUIRED_DEFINITIONS}
+        ${CHECK_Fortran_SOURCE_COMPILES_ADD_LINK_OPTIONS}
+        ${CHECK_Fortran_SOURCE_COMPILES_ADD_LIBRARIES}
+      CMAKE_FLAGS
+        -DCOMPILE_DEFINITIONS:STRING=${CMAKE_REQUIRED_FLAGS}
+        -DCMAKE_SKIP_RPATH:BOOL=${CMAKE_SKIP_RPATH}
+        "${CHECK_Fortran_SOURCE_COMPILES_ADD_INCLUDES}"
+      COMPILE_OUTPUT_VARIABLE OUTPUT
+      RUN_OUTPUT_VARIABLE RUN_OUTPUT)
+
+    # if it did not compile make the return value fail code of 1
+    if(NOT ${VAR}_COMPILED)
+      set(${VAR}_EXITCODE 1)
+    endif()
+    # if the return value was 0 then it worked
+    if("${${VAR}_EXITCODE}" EQUAL 0)
+      set(${VAR}
+          1
+          CACHE INTERNAL "Test ${VAR}")
+      if(NOT CMAKE_REQUIRED_QUIET)
+        message(CHECK_PASS "Success")
+      endif()
+      file(
+        APPEND ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeOutput.log
+        "Performing Fortran SOURCE FILE Test ${VAR} succeeded with the following output:\n"
+        "${OUTPUT}\n"
+        "...and run output:\n"
+        "${RUN_OUTPUT}\n"
+        "Return value: ${${VAR}}\n"
+        "Source file was:\n${SOURCE}\n")
+    else()
+      if(CMAKE_CROSSCOMPILING AND "${${VAR}_EXITCODE}" MATCHES "FAILED_TO_RUN")
+        set(${VAR} "${${VAR}_EXITCODE}")
+      else()
+        set(${VAR}
+            ""
+            CACHE INTERNAL "Test ${VAR}")
+      endif()
+
+      if(NOT CMAKE_REQUIRED_QUIET)
+        message(CHECK_FAIL "Failed")
+      endif()
+      file(
+        APPEND ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeError.log
+        "Performing Fortran SOURCE FILE Test ${VAR} failed with the following output:\n"
+        "${OUTPUT}\n"
+        "...and run output:\n"
+        "${RUN_OUTPUT}\n"
+        "Return value: ${${VAR}_EXITCODE}\n"
+        "Source file was:\n${SOURCE}\n")
+    endif()
+  endif()
+endmacro()

cmake/CompilerConfiguration.cmake

@@ -1,13 +1,12 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-set(CP2K_C_COMPILER_LIST
-    "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC;Clang;AppleClang")
-set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC")
+set(CP2K_C_COMPILER_LIST "GNU;Intel;NAG;Cray;PGI;Clang;AppleClang")
+set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;NAG;Cray;PGI")
 
 if(NOT CMAKE_C_COMPILER_ID IN_LIST CP2K_C_COMPILER_LIST)
   message(
@@ -32,154 +31,27 @@ if(NOT CMAKE_Fortran_COMPILER_ID IN_LIST CP2K_Fortran_COMPILER_LIST)
           "-- CMAKE_Fortran_COMPILER full path: ${CMAKE_Fortran_COMPILER}\n")
 endif()
 
-# ================================ GNU Compilers ===============================
-
-# Baseline
+# OpenACC support with CCE is EOL: causes
+# https://github.com/cp2k/dbcsr/issues/261 eventually check compiler version
+# (similar to -h system_alloc)
 add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-std=f2008;-ffree-form;-fimplicit-none>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-g;-fno-omit-frame-pointer;-fbacktrace>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:$<$<VERSION_GREATER:$<Fortran_COMPILER_VERSION>,10>:-fallow-argument-mismatch>>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-Wno-deprecated-declarations;-Wno-maybe-uninitialized;-Wuninitialized;-Wuse-without-only>"
-)
-add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:CXX,GNU>:-g;-fno-omit-frame-pointer>"
-  "$<$<COMPILE_LANG_AND_ID:CXX,GNU>:-Wno-deprecated-declarations;-Wno-vla-parameter>"
-)
-add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:C,GNU>:-g;-fno-omit-frame-pointer>"
-  "$<$<COMPILE_LANG_AND_ID:C,GNU>:-Wno-deprecated-declarations;-Wno-vla-parameter>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-mtune=native;-ffree-line-length-512;-ffree-form;-std=f2008;-fimplicit-none;-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type;-Werror=conversion;-Werror=intrinsic-shadow;-Werror=intrinsics-std;-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime;-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>"
+  "$<$<AND:$<COMPILE_LANG_AND_ID:Fortran,GNU>,$<VERSION_GREATER_EQUAL:${CMAKE_Fortran_COMPILER_VERSION},11>>:-fallow-argument-mismatch>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free -stand=f18 -fpp -heap-arrays>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,PGI>:-Mfreeform -Mextend -Mallocatable=03>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,NAG>:-f2008 -free -Warn=reallocation -Warn=subnormal>"
+  "$<$<COMPILE_LANG_AND_ID:C,Cray>:-hnoacc -h nomessage=1234>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,Cray>:-f free -M3105 -ME7212  -hnoacc -M1234>"
 )
 
-# -- Apple Silicon + GCC: -march=native expands internally to -march=apple-m1
-# (invalid). Use -mcpu=native instead.
-set(_CP2K_GNU_NATIVE_TUNE "-march=native;-mtune=native")
-if(APPLE
-   AND CMAKE_SYSTEM_PROCESSOR STREQUAL "arm64"
-   AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
-        OR CMAKE_C_COMPILER_ID STREQUAL "GNU"
-        OR CMAKE_CXX_COMPILER_ID STREQUAL "GNU"))
-  set(_CP2K_GNU_NATIVE_TUNE "-mcpu=native")
-endif()
-if(APPLE)
-  add_definitions(-D__MACOSX)
-endif()
-if(APPLE OR BSD)
-  add_definitions(-D__NO_STATM_ACCESS)
-endif()
-
-# Release
 add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
-)
-
-# Generic
-add_compile_options(
-  "$<$<AND:$<CONFIG:GENERIC>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;-mtune=generic;-funroll-loops>"
-  "$<$<AND:$<CONFIG:GENERIC>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;-mtune=generic;-funroll-loops>"
-  "$<$<AND:$<CONFIG:GENERIC>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;-mtune=generic;-funroll-loops>"
-)
-
-# Debug
-
-# TODO: Replace deprecated MASTER constructs with MASKED (only available since
-# GCC 12) and remove "-Wno-error=deprecated-openmp" once GCC 11 support is
-# dropped.
-add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE};-Wall;-Wextra;-Werror>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>,$<VERSION_GREATER_EQUAL:$<C_COMPILER_VERSION>,16>>:-Wno-error=deprecated-openmp>"
-)
-# FIXME: GCC 16 diagnoses legacy character-length mismatches that were not
-# reported by earlier GCC versions. Restore "-Werror=character-truncation" after
-# auditing and resolving them.
-add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak;-Werror=realloc-lhs>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fcheck=all,no-array-temps;-finline-matmul-limit=0>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-ffpe-trap=invalid,zero,overflow>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-finit-derived;-finit-real=snan;-finit-integer=-42>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=intrinsics-std;-Werror=intrinsic-shadow>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=unused-dummy-argument;-Werror=unused-parameter>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=unused-label;-Werror=conversion;-Werror=zerotrip>"
-)
-add_compile_definitions("$<$<CONFIG:DEBUG>:__HAS_IEEE_EXCEPTIONS;__CHECK_DIAG>")
-add_link_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-fsanitize=leak>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-fsanitize=leak>")
-
-# Conventions
-add_compile_options(
-  "$<$<CONFIG:CONVENTIONS>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
-  "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wno-pedantic;-Wall;-Wextra;-Wsurprising>"
-  "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Warray-temporaries;-Wconversion-extra;-Wimplicit-interface>"
-  "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wimplicit-procedure;-Wreal-q-constant;-Walign-commons>"
-  "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wfunction-elimination;-Wrealloc-lhs;-Wcompare-reals;-Wzerotrip>"
-  # Writes a lot of output. Make sure to use:
-  # -DCMAKE_Fortran_COMPILER_LAUNCHER="redirect_gfortran_output.py"
-  "$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fdump-fortran-original>"
-)
-
-# Coverage
-add_compile_options(
-  "$<$<CONFIG:COVERAGE>:-coverage;-fkeep-static-functions;-O1;${_CP2K_GNU_NATIVE_TUNE}>"
-)
-add_compile_definitions("$<$<CONFIG:COVERAGE>:__NO_ABORT>")
-
-# Address Sanitizer
-add_compile_options(
-  "$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
-)
-add_link_options("$<$<CONFIG:ASAN>:-fsanitize=address>")
-
-# =========================== Intel oneAPI Compilers ===========================
-
-# Baseline
-add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel,IntelLLVM>:-g;-traceback>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free;-stand;f08;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-fp-model;consistent;-fpscomp;logicals>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-free;-stand;f08;-fpp;-qopenmp;-D__MAX_CONTR=4>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-fp-model;consistent;-fpscomp;logicals>"
-)
-
-# Release
-add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O3;-xHOST>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-xHOST>")
-
-# Debug
-add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O0;-debug>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O0;-debug>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O0;-g>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O0;-g>")
-
-# =============================== Other Compilers ==============================
-
-# Baseline
-add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>:-Mfreeform;-Mextend;-Mallocatable=03>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,NAG>:-f2008;-free;-Warn=reallocation;-Warn=subnormal>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Cray>:-f;free;-M3105;-ME7212;-hnoacc;-M1234>"
-)
-add_compile_options(
-  "$<$<COMPILE_LANG_AND_ID:C,Cray>:-hnoacc;-h;nomessage=1234>")
-
-# Release
-add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>>:-fast>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;-g;-funroll-loops>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,PGI>>:-fast>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O3;-g>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-O2;-G2>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-gline>")
-add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-gline>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;-g;-funroll-loops;-Wall>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI>>:-fast>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O3;-g>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Cray>>:-O3>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,NAG>>:-gline>"
@@ -188,27 +60,31 @@ add_compile_options(
   "$<$<NOT:$<BOOL:OpenMP_FOUND>>:$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-gline>>"
 )
 
-# Debug
 add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>>:-g>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-G2>")
-add_compile_options(
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
-  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O2;-g>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fbacktrace;-ffree-form;-fimplicit-none;-std=f2008;-fsanitize=leak;-fcheck=all,no-array-temps;-ffpe-trap=invalid,zero,overflow;-finit-derived;-finit-real=snan;-finit-integer=-42;-Werror=realloc-lhs;-finline-matmul-limit=0>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,PGI>>:-g>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-debug>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-G2>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O2;-ggdb;-Wall;-fsanitize=undefined;-fsanitize=address;-fsanitize-recover=all;-Wall;-Wextra;-Werror;-Wno-vla-parameter;-Wno-deprecated-declarations>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,PGI>>:-fast>"
+  "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O3;-g>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Cray>>:-G2>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,NAG>>:-g;-C>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Clang>>:-O1;-g;-fno-omit-frame-pointer>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,AppleClang>>:-O0;-g>"
   "$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-C=all>")
 
-# =================================== Tweaks ===================================
-# Workaround https://gitlab.kitware.com/cmake/cmake/-/issues/27231
-if(TARGET MPI::MPI_Fortran)
-  get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
-  set_target_properties(
-    MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
-                                "$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
-  unset(opts)
+add_compile_options(
+  "$<$<AND:$<CONFIG:COVERAGE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O0;-g;--coverage;-fno-omit-frame-pointer;-fcheck=all;-ffpe-trap=invalid,zero,overflow;-fbacktrace;-finit-real=snan;-finit-integer=-42;-finit-derived;-Werror=realloc-lhs;-finline-matmul-limit=0>"
+  "$<$<AND:$<CONFIG:COVERAGE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O0;-g;--coverage;-Wall>"
+)
+
+if(NOT CP2K_USE_MPI OR NOT "${MPI_Fortran_LIBRARY_VERSION_STRING}" MATCHES "Open
+  MPI")
+  add_compile_options(
+    "$<$<AND:$<CONFIG:COVERAGE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak>"
+    "$<$<AND:$<CONFIG:COVERAGE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O0;-g;--coverage;-Wall>"
+  )
 endif()
 
 if(CMAKE_C_COMPILER_ID STREQUAL "AppleClang")
@@ -232,10 +108,3 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Cray" AND CMAKE_C_COMPILER_VERSION
   list(FILTER CMAKE_C_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
   list(FILTER CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
 endif()
-
-# Suppress GFortran runtime warnings when LIBXS provides the wrapper
-if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
-   AND CP2K_USE_LIBXS
-   AND NOT APPLE)
-  add_link_options("-Wl,--wrap=_gfortran_runtime_warning_at")
-endif()

cmake/CustomTargets.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/GenerateCp2kBuildInfo.cmake

@@ -1,44 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-if(NOT DEFINED OUTPUT_FILE)
-  message(FATAL_ERROR "OUTPUT_FILE is not defined")
-endif()
-
-if(NOT DEFINED SOURCE_DIR)
-  set(SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/..")
-endif()
-
-string(TIMESTAMP CP2K_BUILD_TIMESTAMP "%Y-%m-%d %H:%M:%S")
-
-# Get the latest abbreviated commit hash of the working branch. As a fall back,
-# e.g. in a container without a .git directory, try reading a file named
-# "REVISION". Running this here (rather than once at configure time) means a new
-# commit is picked up on the next build, without having to re-run cmake.
-execute_process(
-  COMMAND bash -c "git log -1 --format=%h || cat REVISION"
-  WORKING_DIRECTORY "${SOURCE_DIR}"
-  ERROR_QUIET
-  OUTPUT_VARIABLE CP2K_GIT_HASH
-  OUTPUT_STRIP_TRAILING_WHITESPACE)
-if(NOT CP2K_GIT_HASH)
-  set(CP2K_GIT_HASH "unknown")
-endif()
-
-set(CP2K_BUILD_INFO_CONTENT
-    "#define __COMPILE_DATE \"${CP2K_BUILD_TIMESTAMP}\"\n#define __COMPILE_REVISION \"${CP2K_GIT_HASH}\"\n"
-)
-
-if(EXISTS "${OUTPUT_FILE}")
-  file(READ "${OUTPUT_FILE}" CP2K_OLD_BUILD_INFO_CONTENT)
-else()
-  set(CP2K_OLD_BUILD_INFO_CONTENT "")
-endif()
-
-if(NOT CP2K_BUILD_INFO_CONTENT STREQUAL CP2K_OLD_BUILD_INFO_CONTENT)
-  file(WRITE "${OUTPUT_FILE}" "${CP2K_BUILD_INFO_CONTENT}")
-endif()

cmake/GitSubmodule.cmake

@@ -0,0 +1,30 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+# Call to ensure that the git submodule in location `path` is loaded. If the
+# submodule is not loaded, an error message that describes how to update the
+# submodules is printed. Sets the variable name_avail to `ON` if the submodule
+# is available, or `OFF` otherwise. copyright github.com/arbor-sim
+
+function(check_git_submodule name path)
+  set(success_var "${name}_avail")
+  set(${success_var}
+      ON
+      PARENT_SCOPE)
+
+  get_filename_component(dotgit "${path}/.git" ABSOLUTE)
+  if(NOT EXISTS ${dotgit})
+    message(
+      FATAL_ERROR
+        "\nThe git submodule for ${name} is not available.\n"
+        "To check out all submodules use the following commands:\n"
+        "    git submodule init\n"
+        "    git submodule update\n"
+        "Or download submodules recursively when checking out:\n"
+        "    git clone --recursive https://github.com/cp2k/cp2k.git\n")
+  endif()
+endfunction()

cmake/cp2kConfig.cmake.in

@@ -1,217 +1,128 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-if(CMAKE_VERSION VERSION_LESS "3.24")
-  message(FATAL_ERROR "CP2K requires CMake 3.24 or newer.")
-endif()
-
+cmake_minimum_required(VERSION 3.22)
 include(CMakeFindDependencyMacro)
 
 if(NOT TARGET cp2k::cp2k)
   set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}/modules"
                         ${CMAKE_MODULE_PATH})
 
-  # Store CXX compiler id used in MKL package
+  # store CXX compiler id. Used in MKL package.
   set(CP2K_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@)
-  if(NOT CMAKE_CXX_COMPILER_ID)
+  if(NOT ${CMAKE_CXX_COMPILER_ID})
     set(CMAKE_CXX_COMPILER_ID ${CP2K_CXX_COMPILER_ID})
   endif()
 
-  # Define LAPACK and BLAS TARGETS
   set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@)
   set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@)
   set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
   set(CP2K_LAPACK_LINK_LIBRARIES @CP2K_LAPACK_LINK_LIBRARIES@)
   set(CP2K_SCALAPACK_LINK_LIBRARIES @CP2K_SCALAPACK_LINK_LIBRARIES@)
+  set(CP2K_USE_FFTW3_WITH_MKL @CP2K_USE_FFTW3_WITH_MKL@)
   set(CP2K_CONFIG_PACKAGE ON)
   find_dependency(Lapack REQUIRED)
 
-  set(CP2K_USE_MPI @CP2K_USE_MPI@)
-  if(CP2K_USE_MPI)
-    find_dependency(MPI REQUIRED)
+  # define lapack and blas TARGETS
+
+  if(@CP2K_USE_MPI@)
     find_dependency(SCALAPACK REQUIRED)
   endif()
   unset(CP2K_CONFIG_PACKAGE)
 
   set(cp2k_VERSION @cp2k_VERSION@)
 
-  find_dependency(DBCSR 2.8 REQUIRED)
+  find_dependency(DBCSR 2.5 REQUIRED)
 
-  set(CP2K_USE_LIBXS @CP2K_USE_LIBXS@)
-  set(CP2K_USE_LIBXSMM @CP2K_USE_LIBXSMM@)
-  if(CP2K_USE_LIBXS)
-    find_dependency(libxs REQUIRED)
-    if(CP2K_USE_LIBXSMM)
-      find_dependency(libxsmm REQUIRED)
-    endif()
+  if(@CP2K_USE_LIBXSMM@)
+    find_dependency(LibXSMM REQUIRED)
   endif()
 
-  set(CP2K_USE_OPENCL @CP2K_USE_OPENCL@)
-  if(CP2K_USE_OPENCL)
-    find_dependency(OpenCL REQUIRED)
-    find_dependency(libxstream REQUIRED)
-  endif()
-
-  set(CP2K_USE_HIP @CP2K_USE_HIP@)
-  if(CP2K_USE_HIP)
-    # Find HIP
+  if(@CP2K_USE_HIP@)
+    # Find hip
     find_dependency(hipfft REQUIRED IMPORTED CONFIG)
     find_dependency(hipblas REQUIRED IMPORTED CONFIG)
   endif()
 
-  set(CP2K_USE_CUDA @CP2K_USE_CUDA@)
-  if(CP2K_USE_CUDA)
+  if(@CP2K_USE_CUDA@)
     find_dependency(CUDAToolkit REQUIRED)
   endif()
-  set(CP2K_USE_ELPA @CP2K_USE_ELPA@)
-  if(CP2K_USE_ELPA)
+  if(@CP2K_USE_ELPA@)
     find_dependency(Elpa REQUIRED)
   endif()
 
-  set(CP2K_USE_DLAF @CP2K_USE_DLAF@)
-  if(CP2K_USE_DLAF)
-    find_dependency(DLAFFortran 0.4.0 REQUIRED)
+  if(@CP2K_USE_DLAF@)
+    find_dependency(DLAF REQUIRED)
   endif()
 
-  set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@)
-  if(CP2K_USE_LIBXC)
-    find_dependency(Libxc 7 REQUIRED CONFIG)
+  if(@CP2K_USE_LIBXC@)
+    find_dependency(LibXC 6 REQUIRED EXACT)
   endif()
 
-  set(CP2K_USE_GAUXC @CP2K_USE_GAUXC@)
-  if(CP2K_USE_GAUXC)
-    find_dependency(gauxc REQUIRED CONFIG)
-  endif()
-
-  set(CP2K_USE_COSMA @CP2K_USE_COSMA@)
-  if(CP2K_USE_COSMA)
+  if(@CP2K_USE_COSMA@)
     find_dependency(cosma REQUIRED)
-    if(NOT TARGET cp2k::cosma)
-      add_library(cp2k::cosma INTERFACE IMPORTED)
-      target_link_libraries(cp2k::cosma INTERFACE cosma::cosma_prefixed_pxgemm
-                                                  cosma::cosma)
-    endif()
   endif()
 
-  set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@)
-  if(CP2K_USE_FFTW3)
+  if(@CP2K_USE_MPI@)
+    find_dependency(MPI REQUIRED)
+  endif()
+
+  if(@CP2K_USE_FFTW3_@)
     find_dependency(Fftw REQUIRED)
   endif()
+  # QUIP
+  if(@CP2K_USE_QUIP@)
+    find_dependency(Quip REQUIRED)
+  endif()
 
-  set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@)
-  if(CP2K_USE_LIBINT2)
+  # libint
+
+  if(@CP2K_USE_LIBINT2@)
     find_dependency(Libint2 REQUIRED)
   endif()
 
-  set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@)
-  if(CP2K_USE_LIBFCI)
-    find_dependency(libfci REQUIRED)
+  # spglib
+
+  if(@CP2K_USE_SPGLIB@)
+    find_dependency(LibSPG REQUIRED)
   endif()
 
-  set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@)
-  if(CP2K_USE_SPGLIB)
-    find_dependency(Spglib REQUIRED CONFIG)
+  if(@CP2K_USE_SPLA@)
+    find_dependency(SPLA REQUIRED)
   endif()
 
-  set(CP2K_USE_SPLA @CP2K_USE_SPLA@)
-  if(CP2K_USE_SPLA)
-    find_dependency(SPLA REQUIRED CONFIG)
+  if(@CP2K_USE_SIRIUS@)
+    find_dependency(sirius REQUIRED)
   endif()
 
-  set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@)
-  if(CP2K_USE_SIRIUS)
-    find_dependency(sirius 7.7.0 REQUIRED)
+  if(@CP2K_USE_SUPERLU@)
+    find_dependency(SuperLU REQUIRED)
   endif()
 
-  set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@)
-  if(CP2K_USE_PLUMED)
+  if(@CP2K_USE_METIS@)
+    find_dependency(Metis)
+  endif()
+
+  if(@CP2K_USE_PEXSI@)
+    # PEXSI 1.2 uses cmake as build system
+    find_dependency(PEXSI REQUIRED)
+  endif()
+
+  if(@CP2K_USE_PLUMED@)
     find_dependency(Plumed REQUIRED)
   endif()
 
-  set(CP2K_USE_LIBTORCH @CP2K_USE_LIBTORCH@)
-  if(CP2K_USE_LIBTORCH)
+  if(@CP2K_USE_LIBTORCH@)
     find_dependency(Torch REQUIRED)
   endif()
 
-  set(CP2K_USE_HDF5 @CP2K_USE_HDF5@)
-  if(CP2K_USE_HDF5)
-    find_dependency(HDF5 REQUIRED COMPONENTS C Fortran)
-  endif()
-
-  set(CP2K_USE_DFTD4 @CP2K_USE_DFTD4@)
-  if(CP2K_USE_DFTD4)
-    find_dependency(dftd4 REQUIRED)
-  endif()
-
-  set(CP2K_USE_DEEPMD @CP2K_USE_DEEPMD@)
-  if(CP2K_USE_DEEPMD)
-    find_dependency(DeePMD REQUIRED CONFIG)
-  endif()
-
-  set(CP2K_USE_PEXSI @CP2K_USE_PEXSI@)
-  if(CP2K_USE_PEXSI)
-    find_dependency(PEXSI REQUIRED CONFIG)
-  endif()
-
-  set(CP2K_USE_ACE @CP2K_USE_ACE@)
-  if(CP2K_USE_ACE)
-    find_dependency(pace REQUIRED)
-  endif()
-
-  set(CP2K_USE_LIBSMEAGOL @CP2K_USE_LIBSMEAGOL@)
-  if(CP2K_USE_LIBSMEAGOL)
-    find_dependency(libsmeagol REQUIRED)
-  endif()
-
-  set(CP2K_USE_MIMIC @CP2K_USE_MIMIC@)
-  if(CP2K_USE_MIMIC)
-    find_dependency(MiMiC REQUIRED)
-  endif()
-
-  set(CP2K_USE_OPENPMD @CP2K_USE_OPENPMD@)
-  if(CP2K_USE_OPENPMD)
-    find_dependency(openPMD 0.16.1 REQUIRED)
-  endif()
-
-  set(CP2K_USE_VORI @CP2K_USE_VORI@)
-  if(CP2K_USE_VORI)
-    find_dependency(LibVORI REQUIRED)
-  endif()
-
-  set(CP2K_USE_GREENX @CP2K_USE_GREENX@)
-  if(CP2K_USE_GREENX)
-    find_dependency(greenX REQUIRED CONFIG)
-    if(NOT TARGET cp2k::greenx)
-      add_library(cp2k::greenx INTERFACE IMPORTED)
-      target_link_libraries(cp2k::greenx INTERFACE greenX::GXCommon
-                                                   greenX::LibGXAC
-                                                   greenX::LibGXMiniMax)
-    endif()
-  endif()
-
-  set(CP2K_USE_TBLITE @CP2K_USE_TBLITE@)
-  if(CP2K_USE_TBLITE)
-    find_dependency(tblite REQUIRED)
-    if(NOT TARGET cp2k::tblite)
-      add_library(cp2k::tblite INTERFACE IMPORTED)
-      target_link_libraries(
-        cp2k::tblite INTERFACE tblite::tblite mctc-lib::mctc-lib dftd4::dftd4
-                               toml-f::toml-f s-dftd3::s-dftd3)
-    endif()
-  endif()
-
-  set(CP2K_USE_TREXIO @CP2K_USE_TREXIO@)
-  if(CP2K_USE_TREXIO)
-    find_dependency(TrexIO REQUIRED)
-  endif()
-
   include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")
 
-  # Clean-up module path
+  # Clean-up module path.
   list(REMOVE_ITEM CMAKE_MODULE_PATH "${CMAKE_CURRENT_LIST_DIR}/modules")
 
 endif()

cmake/fypp-sources.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -20,10 +20,25 @@ else()
   message(STATUS "FYPP preprocessor found.")
 endif()
 
-# https://gitlab.kitware.com/cmake/cmake/issues/18188
-if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_VERSION
-                                                   VERSION_GREATER_EQUAL 3.16))
+if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
+   AND (CMAKE_GENERATOR STREQUAL "Ninja")
+   AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
   set(fypp_flags --line-numbering --line-marker-format=gfortran5)
+elseif(CMAKE_BUILD_TYPE MATCHES COVERAGE)
+  message(
+    WARNING
+      "Coverage build requested but your environment does not support Line Control directives in Fypp"
+  )
+  message(
+    WARNING
+      "You need CMake 3.16+, Ninja (CMake-patched) and gfortran 5+ for this to work!"
+  )
+  # otherwise the referenced lines in the Coverage report point to either the
+  # original (unexpanded files) or to the Fypped sources which may then not be
+  # picked up by the postprocessing tools. CMake 3.16+ and Ninja are needed
+  # since older CMake (or CMake with make) are unable to parse Line Control
+  # directives within line-continued USE stmts, see
+  # https://gitlab.kitware.com/cmake/cmake/issues/18188
 endif()
 
 function(ADD_FYPP_SOURCES OUTVAR)

cmake/modules/FindArmpl.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -53,7 +53,7 @@ find_package_handle_standard_args(
     CP2K_ARMPL_ILP64_MP_LINK_LIBRARIES)
 
 # add target to link against
-if(NOT TARGET cp2k::BLAS::Armpl::armpl)
+if(NOT TARGET Armpl::armpl)
   add_library(cp2k::BLAS::Armpl::armpl INTERFACE IMPORTED)
   # now define an alias to the target library
   add_library(cp2k::BLAS::Armpl::blas ALIAS cp2k::BLAS::Armpl::armpl)

cmake/modules/FindAtlas.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -15,13 +15,13 @@ include(cp2k_utils)
 cp2k_set_default_paths(ATLAS "Atlas")
 
 cp2k_find_libraries(ATLAS "atlas")
-cp2k_include_dirs(ATLAS "cblas.h atlas/cblas.h")
+cp2k_include_dirs(FFTW3 "cblas.h atlas/cblas.h")
 # check if found
 find_package_handle_standard_args(Atlas REQUIRED_VARS CP2K_ATLAS_INCLUDE_DIRS
                                                       CP2K_ATLAS_LINK_LIBRARIES)
 
 # add target to link against
-if(CP2K_ATLAS_FOUND)
+if(CP2K_ATLAS_FOUND AND NOT TARGET CP2K_ATLAS::atlas)
   if(NOT TARGET cp2k::BLAS::ATLAS::atlas)
     add_library(cp2k::BLAS::ATLAS::atlas INTERFACE IMPORTED)
   endif()

cmake/modules/FindBlas.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -9,6 +9,13 @@
 #
 # authors : Mathieu Taillefumier
 
+if(NOT
+   (CMAKE_C_COMPILER_LOADED
+    OR CMAKE_CXX_COMPILER_LOADED
+    OR CMAKE_Fortran_COMPILER_LOADED))
+  message(FATAL_ERROR "FindBLAS requires Fortran, C, or C++ to be enabled.")
+endif()
+
 if(NOT CP2K_CONFIG_PACKAGE)
   set(CP2K_BLAS_VENDOR_LIST
       # cmake-format: sortable
@@ -27,6 +34,8 @@ if(NOT CP2K_CONFIG_PACKAGE)
   list(REMOVE_ITEM __BLAS_VENDOR_LIST "auto")
   list(REMOVE_ITEM __BLAS_VENDOR_LIST "CUSTOM")
 
+  # set(CP2K_BLAS_VENDOR "auto" CACHE STRING "Blas library for computations on
+  # host")
   set_property(CACHE CP2K_BLAS_VENDOR PROPERTY STRINGS ${CP2K_BLAS_VENDOR_LIST})
 
   if(NOT ${CP2K_BLAS_VENDOR} IN_LIST CP2K_BLAS_VENDOR_LIST)
@@ -37,16 +46,8 @@ if(NOT CP2K_CONFIG_PACKAGE)
       # cmake-format: sortable
       "sequential" "thread" "gnu-thread" "intel-thread" "tbb-thread" "openmp")
 
-  if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" OR CMAKE_C_COMPILER_ID STREQUAL
-                                                 "GNU")
-    set(_cp2k_blas_threading_default "gnu-thread")
-  elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel|IntelLLVM")
-    set(_cp2k_blas_threading_default "intel-thread")
-  else()
-    set(_cp2k_blas_threading_default "openmp")
-  endif()
   set(CP2K_BLAS_THREADING
-      "${_cp2k_blas_threading_default}"
+      "sequential"
       CACHE STRING "threaded blas library")
   set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS
                                                   ${CP2K_BLAS_THREAD_LIST})
@@ -124,16 +125,12 @@ else()
   set(CP2K_BLAS_FOUND ON)
 endif()
 
-# cleanup list (regularly contains empty items)
-list(FILTER CP2K_BLAS_LINK_LIBRARIES EXCLUDE REGEX "^$")
-
 # we exclude the CP2K_BLAS_INCLUDE_DIRS from the list of mandatory variables as
 # having the fortran interface is usually enough. C, C++ and others languages
 # might require this information though
 
 find_package_handle_standard_args(
-  ${CMAKE_FIND_PACKAGE_NAME} REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES
-                                           CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
+  Blas REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
 
 if(NOT TARGET cp2k::BLAS::blas)
   add_library(cp2k::BLAS::blas INTERFACE IMPORTED)
@@ -142,17 +139,6 @@ endif()
 set_target_properties(cp2k::BLAS::blas PROPERTIES INTERFACE_LINK_LIBRARIES
                                                   "${CP2K_BLAS_LINK_LIBRARIES}")
 
-# Compatibility: many external packages expect BLAS::BLAS
-if(NOT TARGET BLAS::BLAS)
-  add_library(BLAS::BLAS INTERFACE IMPORTED)
-  set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_LINK_LIBRARIES
-                                          "${CP2K_BLAS_LINK_LIBRARIES}")
-  if(CP2K_BLAS_INCLUDE_DIRS)
-    set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_INCLUDE_DIRECTORIES
-                                            "${CP2K_BLAS_INCLUDE_DIRS}")
-  endif()
-endif()
-
 if(CP2K_BLAS_INCLUDE_DIRS)
   set_target_properties(
     cp2k::BLAS::blas PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
@@ -163,4 +149,3 @@ mark_as_advanced(CP2K_BLAS_INCLUDE_DIRS)
 mark_as_advanced(CP2K_BLAS_LINK_LIBRARIES)
 mark_as_advanced(CP2K_BLAS_VENDOR)
 mark_as_advanced(CP2K_BLAS_FOUND)
-mark_as_advanced(CP2K_BLAS_VENDOR_LIST)

cmake/modules/FindBlis.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -16,7 +16,7 @@ include(cp2k_utils)
 cp2k_set_default_paths(BLIS "BLIS")
 
 if(DEFINED AOCL_ROOT)
-  list(APPEND CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
+  list(CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
 endif()
 
 # one day blis will have a pkg-config file
@@ -46,7 +46,7 @@ endif()
 if(CP2K_BLIS_FOUND)
   if(NOT TARGET cp2k::BLAS::Blis::blis)
     add_library(cp2k::BLAS::Blis::blis INTERFACE IMPORTED)
-    add_library(cp2k::BLAS::Blis::blas ALIAS cp2k::BLAS::Blis::blis)
+    add_library(cp2k::BLAS::Blis::blas alias cp2k::BLAS::Blis::blis)
   endif()
 
   set_property(TARGET cp2k::BLAS::Blis::blis

cmake/modules/FindCal.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -12,20 +12,16 @@
 include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
-cp2k_set_default_paths(CAL "Cal")
+cp2k_set_default_paths(LIBCAL "Cal")
 
-cp2k_find_libraries(CAL "cal")
-cp2k_include_dirs(CAL "cal.h")
+cp2k_find_libraries(LIBCAL "cal")
+cp2k_include_dirs(LIBCAL "cal.h")
 
 find_package_handle_standard_args(Cal DEFAULT_MSG CP2K_CAL_LINK_LIBRARIES
                                   CP2K_CAL_INCLUDE_DIRS)
 
-if(NOT CP2K_CAL_FOUND)
-  message(FATAL_ERROR "Cal required by CuSolverMP")
-endif()
-
-if(NOT TARGET cp2k::CAL::cal)
-  add_library(cp2k::CAL::cal INTERFACE IMPORTED)
+if(CP2K_LIBCAL_FOUND AND not TARGET cp2k::CAL::cal)
+  add_library(cp2k::CAL INTERFACE IMPORTED)
   set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_LINK_LIBRARIES
                                                   "${CP2K_CAL_LINK_LIBRARIES}")
   set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES

cmake/modules/FindCuSolverMP.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -12,65 +12,21 @@
 include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
-find_package(ucc REQUIRED)
-
-# First, find CuSolverMP library and headers
+find_package(Cal Required)
 cp2k_set_default_paths(CUSOLVER_MP "CUSOLVER_MP")
 cp2k_find_libraries(CUSOLVER_MP "cusolverMp")
 cp2k_include_dirs(CUSOLVER_MP "cusolverMp.h")
 
-# CuSolverMP 0.7+ uses NCCL for communication, older versions use Cal. We need
-# to detect the version to require the correct communication library.
-if(CP2K_CUSOLVER_MP_INCLUDE_DIRS)
-  file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_major_line
-       REGEX "^#define CUSOLVERMP_VER_MAJOR")
-  file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_minor_line
-       REGEX "^#define CUSOLVERMP_VER_MINOR")
-
-  string(REGEX MATCH "[0-9]+" _ver_major "${_ver_major_line}")
-  string(REGEX MATCH "[0-9]+" _ver_minor "${_ver_minor_line}")
-
-  if(_ver_major STREQUAL "" OR _ver_minor STREQUAL "")
-    message(FATAL_ERROR "Could not determine CuSolverMP version from header")
-  endif()
-
-  message(STATUS "Found CuSolverMP version: ${_ver_major}.${_ver_minor}")
-
-  # CuSolverMP 0.7+ uses NCCL, older versions use Cal
-  if(_ver_major GREATER 0 OR _ver_minor GREATER_EQUAL 7)
-    find_package(Nccl REQUIRED)
-    set(CP2K_CUSOLVERMP_USE_NCCL
-        ON
-        CACHE BOOL "CuSolverMP uses NCCL for communication")
-  else()
-    find_package(Cal REQUIRED)
-    set(CP2K_CUSOLVERMP_USE_NCCL
-        OFF
-        CACHE BOOL "CuSolverMP uses Cal for communication")
-  endif()
-endif()
-
 find_package_handle_standard_args(
   CuSolverMP DEFAULT_MSG CP2K_CUSOLVER_MP_LINK_LIBRARIES
   CP2K_CUSOLVER_MP_INCLUDE_DIRS)
 
-if(NOT CP2K_CUSOLVER_MP_FOUND)
-  message(FATAL_ERROR "CuSolverMP requested, but not found")
-endif()
-
-if(NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
+if(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
   add_library(cp2k::CUSOLVER_MP::cusolver_mp INTERFACE IMPORTED)
-
-  if(CP2K_CUSOLVERMP_USE_NCCL)
-    set(_comm_lib "cp2k::NCCL::nccl")
-  else()
-    set(_comm_lib "cp2k::CAL::cal")
-  endif()
-
   set_target_properties(
     cp2k::CUSOLVER_MP::cusolver_mp
     PROPERTIES INTERFACE_LINK_LIBRARIES
-               "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};${_comm_lib};cp2k::UCC::ucc")
+               "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};cp2k::CAL::cal")
   set_target_properties(
     cp2k::CUSOLVER_MP::cusolver_mp
     PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}")

cmake/modules/FindElpa.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/modules/FindFftw.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -91,7 +91,7 @@ foreach(lib_name "fftw3" "fftw3l" "fftw3q" "fftw3f")
   endif()
 endforeach()
 
-set(CP2K_FFTW3_FOUND ${Fftw_FOUND})
+set(CP2K_FFTW3_FOUND ON)
 mark_as_advanced(
   CP2K_FFTW3_FOUND
   CP2K_FFTW3_ROOT

cmake/modules/FindFlexiBLAS.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -35,6 +35,10 @@ find_package_handle_standard_args(
   FlexiBLAS DEFAULT_MSG CP2K_FLEXIBLAS_INCLUDE_DIRS
   CP2K_FLEXIBLAS_LINK_LIBRARIES)
 
+if(NOT CP2K_FLEXIBLAS_FOUND)
+  set(CP2K_BLAS_VENDOR "FlexiBLAS")
+endif()
+
 if(CP2K_FLEXIBLAS_FOUND)
   if(NOT TARGET cp2k::BLAS::FlexiBLAS::flexiblas)
     add_library(cp2k::BLAS::FlexiBLAS::flexiblas INTERFACE IMPORTED)

cmake/modules/FindGenericBLAS.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/modules/FindLapack.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -42,25 +42,20 @@ if(NOT CP2K_CONFIG_PACKAGE)
           CP2K_LAPACK_LINK_LIBRARIES
           NAMES "lapack" "lapack64"
           PATH_SUFFIXES "openblas" "openblas64" "openblas-pthread"
-                        "openblas-openmp" "lib" "lib64")
+                        "openblas-openmp" "lib" "lib64"
+          NO_DEFAULT_PATH)
       endif()
     endif()
   endif()
 endif()
-
 # check if found
-find_package_handle_standard_args(${CMAKE_FIND_PACKAGE_NAME}
+find_package_handle_standard_args(Lapack
                                   REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES)
 
 if(NOT TARGET cp2k::LAPACK::lapack)
   add_library(cp2k::LAPACK::lapack INTERFACE IMPORTED)
   add_library(cp2k::LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
 endif()
-# Compatibility: some external packages (e.g. tblite/multicharge) expect
-# LAPACK::LAPACK
-if(NOT TARGET LAPACK::LAPACK)
-  add_library(LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
-endif()
 
 set_property(TARGET cp2k::LAPACK::lapack PROPERTY INTERFACE_LINK_LIBRARIES
                                                   ${CP2K_LAPACK_LINK_LIBRARIES})
@@ -71,4 +66,4 @@ if(CP2K_LAPACK_INCLUDE_DIRS)
 endif()
 
 # prevent clutter in cache
-mark_as_advanced(CP2K_LAPACK_LINK_LIBRARIES CP2K_LAPACK_INCLUDE_DIRS)
+mark_as_advanced(CP2K_LAPACK_LIBRARIES CP2K_LAPACK_INCLUDE_DIRS)

cmake/modules/FindLibFCI.cmake

@@ -1,37 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-cp2k_set_default_paths(LIBFCI "LibFCI")
-cp2k_find_libraries(LIBFCI "fci")
-
-if(CP2K_LIBFCI_INCLUDE_DIRS)
-  find_package_handle_standard_args(
-    LibFCI DEFAULT_MSG CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_INCLUDE_DIRS)
-else()
-  find_package_handle_standard_args(LibFCI DEFAULT_MSG
-                                    CP2K_LIBFCI_LINK_LIBRARIES)
-endif()
-
-if(LibFCI_FOUND)
-  if(NOT TARGET libfci::fci)
-    add_library(libfci::fci INTERFACE IMPORTED)
-    set_target_properties(
-      libfci::fci PROPERTIES INTERFACE_LINK_LIBRARIES
-                             "${CP2K_LIBFCI_LINK_LIBRARIES}")
-    if(CP2K_LIBFCI_INCLUDE_DIRS)
-      set_target_properties(
-        libfci::fci PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                               "${CP2K_LIBFCI_INCLUDE_DIRS}")
-    endif()
-  endif()
-endif()
-
-mark_as_advanced(CP2K_LIBFCI_ROOT CP2K_LIBFCI_INCLUDE_DIRS
-                 CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_LIBRARIES)

cmake/modules/FindLibGint.cmake

@@ -1,39 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-# Copyright (c) 2025- ETH Zurich
-#
-# author: Marcello Puligheddu, Sergey Chulkov
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-cp2k_find_libraries(LIBGINT "cp2kGint")
-cp2k_include_dirs(LIBGINT "libgint.mod")
-
-if(CP2K_LIBGINT_INCLUDE_DIRS)
-  find_package_handle_standard_args(
-    LibGint DEFAULT_MSG CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_INCLUDE_DIRS)
-else()
-  find_package_handle_standard_args(LibGint DEFAULT_MSG
-                                    CP2K_LIBGINT_LINK_LIBRARIES)
-endif()
-
-if(NOT TARGET cp2k::LibGint::libGint)
-  add_library(cp2k::LibGint::libGint INTERFACE IMPORTED)
-  set_target_properties(
-    cp2k::LibGint::libGint PROPERTIES INTERFACE_LINK_LIBRARIES
-                                      "${CP2K_LIBGINT_LINK_LIBRARIES}")
-  if(CP2K_LIBGINT_INCLUDE_DIRS)
-    set_target_properties(
-      cp2k::LibGint::libGint PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                        "${CP2K_LIBGINT_INCLUDE_DIRS}")
-  endif()
-endif()
-
-mark_as_advanced(CP2K_LIBGINT_ROOT CP2K_LIBGINT_INCLUDE_DIRS
-                 CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_LIBRARIES)

cmake/modules/FindLibVDWXC.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/modules/FindLibVORI.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -14,6 +14,7 @@ include(cp2k_utils)
 
 cp2k_set_default_paths(LIBVORI "LibVORI")
 cp2k_find_libraries(LIBVORI vori)
+# cp2k_include_dirs(LIBVORI )
 
 if(CP2K_LIBVORI_INCLUDE_DIRS)
   find_package_handle_standard_args(
@@ -23,17 +24,15 @@ else()
                                     CP2K_LIBVORI_LINK_LIBRARIES)
 endif()
 
-if(CP2K_LIBVORI_FOUND)
-  if(NOT TARGET cp2k::VORI::vori)
-    add_library(cp2k::VORI::vori INTERFACE IMPORTED)
+if(NOT TARGET cp2k::VORI::vori)
+  add_library(cp2k::VORI::vori INTERFACE IMPORTED)
+  set_target_properties(
+    cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
+                                "${CP2K_LIBVORI_LINK_LIBRARIES}")
+  if(CP2K_LIBVORI_INCLUDE_DIRS)
     set_target_properties(
-      cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
-                                  "${CP2K_LIBVORI_LINK_LIBRARIES}")
-    if(CP2K_LIBVORI_INCLUDE_DIRS)
-      set_target_properties(
-        cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                    "${CP2K_LIBVORI_INCLUDE_DIRS}")
-    endif()
+      cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                  "${CP2K_LIBVORI_INCLUDE_DIRS}")
   endif()
 endif()
 

cmake/modules/FindLibXC.cmake

@@ -0,0 +1,62 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+include(FindPackageHandleStandardArgs)
+find_package(PkgConfig REQUIRED)
+include(cp2k_utils)
+
+cp2k_set_default_paths(LIBXC "LibXC")
+
+if(PKG_CONFIG_FOUND)
+  pkg_check_modules(CP2K_LIBXC IMPORTED_TARGET GLOBAL libxcf90 libxcf03
+                    libxc>=${LibXC_FIND_VERSION})
+endif()
+
+if(NOT CP2K_LIBXC_FOUND)
+  # Revert pkg_check_modules side effects
+  cp2k_set_default_paths(LIBXC "LibXC")
+  foreach(_var xc xcf03 xcf90)
+    string(TOUPPER LIB${_var} _var_up)
+    cp2k_find_libraries(${_var_up} ${_var})
+  endforeach()
+endif()
+
+if(CP2K_LIBXC_FOUND
+   AND CP2K_LIBXCF90_FOUND
+   AND CP2K_LIBXCF03_FOUND)
+  set(CP2K_LIBXC_LINK_LIBRARIES
+      "${CP2K_LIBXCF03_LIBRARIES};${CP2K_LIBXCF90_LIBRARIES};${CP2K_LIBXC_LIBRARIES}"
+  )
+endif()
+
+if(NOT CP2K_LIBXC_INCLUDE_DIRS)
+  cp2k_include_dirs(LIBXC "xc.h;libxc/xc.h")
+endif()
+
+if(CP2K_LIBXC_INCLUDE_DIRS)
+  find_package_handle_standard_args(
+    LibXC DEFAULT_MSG CP2K_LIBXC_FOUND CP2K_LIBXC_LINK_LIBRARIES
+    CP2K_LIBXC_INCLUDE_DIRS)
+else()
+  find_package_handle_standard_args(LibXC DEFAULT_MSG CP2K_LIBXC_FOUND
+                                    CP2K_LIBXC_LINK_LIBRARIES)
+endif()
+if(CP2K_LIBXC_FOUND)
+  if(NOT TARGET cp2k::Libxc::xc)
+    add_library(cp2k::Libxc::xc INTERFACE IMPORTED)
+  endif()
+
+  if(CP2K_LIBXC_INCLUDE_DIRS)
+    set_target_properties(
+      cp2k::Libxc::xc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                 "${CP2K_LIBXC_INCLUDE_DIRS}")
+  endif()
+  target_link_libraries(cp2k::Libxc::xc INTERFACE ${CP2K_LIBXC_LINK_LIBRARIES})
+endif()
+
+mark_as_advanced(CP2K_LIBXC_FOUND CP2K_LIBXC_LINK_LIBRARIES
+                 CP2K_LIBXC_INCLUDE_DIRS)

cmake/modules/FindLibXSMM.cmake

@@ -0,0 +1,84 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+find_package(PkgConfig REQUIRED)
+
+cp2k_set_default_paths(LIBXSMM "LibXSMM")
+set(CP2K_LIBXSMMEXT_ROOT "${CP2K_LIBXSMM_PREFIX}")
+set(CP2K_LIBXSMMF_ROOT "${CP2K_LIBXSMM_PREFIX}")
+set(CP2K_LIBXSMMNOBLAS_ROOT "${CP2K_LIBXSMM_PREFIX}")
+
+if(PKG_CONFIG_FOUND)
+  pkg_check_modules(CP2K_LIBXSMM IMPORTED_TARGET GLOBAL libxsmm)
+  pkg_check_modules(CP2K_LIBXSMMEXT IMPORTED_TARGET GLOBAL libxsmmext)
+  pkg_check_modules(CP2K_LIBXSMMF IMPORTED_TARGET GLOBAL libxsmmf)
+  pkg_check_modules(CP2K_LIBXSMMNOBLAS IMPORTED_TARGET GLOBAL libxsmmnoblas)
+
+  # i need to do it twice because of dbcsr build option
+  pkg_check_modules(LIBXSMM QUIET IMPORTED_TARGET GLOBAL libxsmm)
+  pkg_check_modules(LIBXSMMEXT QUIET IMPORTED_TARGET GLOBAL libxsmmext)
+  pkg_check_modules(LIBXSMMF QUIET IMPORTED_TARGET GLOBAL libxsmmf)
+  pkg_check_modules(LIBXSMMNOBLAS QUIET IMPORTED_TARGET GLOBAL libxsmmnoblas)
+endif()
+
+if(NOT CP2K_LIBXSMM_FOUND)
+  # Reset after pkg_check_modules side effects
+  foreach(__lib xsmm xsmmf xsmmext xsmmnoblas)
+    string(TOUPPER "LIB${__lib}" __lib_search_up)
+    if(NOT CP2K_${__lib_search_up}_FOUND)
+      cp2k_find_libraries(${__lib_search_up} ${__lib})
+    endif()
+  endforeach()
+endif()
+
+if(NOT CP2K_LIBXSMM_INCLUDE_DIRS)
+  cp2k_include_dirs(LIBXSMM "libxsmm.h;include/libxsmm.h")
+endif()
+
+if(CP2K_LIBXSMM_INCLUDE_DIRS)
+  find_package_handle_standard_args(
+    LibXSMM
+    DEFAULT_MSG
+    CP2K_LIBXSMM_INCLUDE_DIRS
+    CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
+    CP2K_LIBXSMMEXT_LINK_LIBRARIES
+    CP2K_LIBXSMMF_LINK_LIBRARIES
+    CP2K_LIBXSMM_LINK_LIBRARIES)
+else()
+  find_package_handle_standard_args(
+    LibXSMM DEFAULT_MSG CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
+    CP2K_LIBXSMMEXT_LINK_LIBRARIES CP2K_LIBXSMMF_LINK_LIBRARIES
+    CP2K_LIBXSMM_LINK_LIBRARIES)
+endif()
+
+if(NOT TARGET cp2k::LibXSMM::libxsmm)
+  foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
+    string(TOUPPER "CP2K_${__lib}" __lib_search_up)
+    if(${__lib_search_up}_FOUND AND NOT TARGET cp2k::LibXSMM::${__lib})
+      add_library(cp2k::LibXSMM::${__lib} INTERFACE IMPORTED)
+    endif()
+
+    set_target_properties(
+      cp2k::LibXSMM::${__lib} PROPERTIES INTERFACE_LINK_LIBRARIES
+                                         "${${__lib_search_up}_LINK_LIBRARIES}")
+
+    if(CP2K_LIBXSMM_INCLUDE_DIRS)
+      set_target_properties(
+        cp2k::LibXSMM::${__lib}
+        PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                   "${CP2K_LIBXSMM_INCLUDE_DIRS};${CP2K_LIBXSMM_PREFIX}/include"
+      )
+    endif()
+  endforeach()
+endif()
+
+mark_as_advanced(
+  CP2K_LIBXSMM_INCLUDE_DIRS CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
+  CP2K_LIBXSMMEXT_LINK_LIBRARIES CP2K_LIBXSMMF_LINK_LIBRARIES
+  CP2K_LIBXSMM_LINK_LIBRARIES)

cmake/modules/FindLibint2.cmake

@@ -0,0 +1,61 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+# Copyright (c) 2022- ETH Zurich
+#
+# authors : Mathieu Taillefumier
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+
+cp2k_set_default_paths(LIBINT2 "Libint2")
+
+find_package(PkgConfig REQUIRED)
+
+if(PKG_CONFIG_FOUND)
+  pkg_check_modules(CP2K_LIBINT2 IMPORTED_TARGET GLOBAL libint2)
+endif()
+
+if(NOT CP2K_LIBINT2_FOUND)
+  cp2k_find_libraries(LIBINT2 int2)
+endif()
+
+if(NOT CP2K_LIBINT2_INCLUDE_DIRS)
+  cp2k_include_dirs(LIBINT2 "libint2.h;libint2/atom.h")
+endif()
+
+find_file(
+  CP2K_LIBINT2_MOD_FILE
+  NAMES "libint_f.mod"
+  PATHS "${CP2K_LIBINT2_ROOT}/include" "${CP2K_LIBINT2_ROOT}/include/libint2")
+
+if(NOT CP2K_LIBINT2_MOD_FILE)
+  message(FATAL_ERROR "Libint2 : Fortran support is missing")
+endif()
+
+find_package_handle_standard_args(
+  Libint2 CP2K_LIBINT2_FOUND CP2K_LIBINT2_INCLUDE_DIRS
+  CP2K_LIBINT2_LINK_LIBRARIES)
+
+if(CP2K_LIBINT2_FOUND)
+  if(NOT TARGET cp2k::Libint2::int2)
+    add_library(cp2k::Libint2::int2 INTERFACE IMPORTED)
+  endif()
+
+  if(CP2K_LIBINT2_INCLUDE_DIRS)
+    set_target_properties(
+      cp2k::Libint2::int2 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
+                                     "${CP2K_LIBINT2_INCLUDE_DIRS}")
+  endif()
+
+  set_target_properties(
+    cp2k::Libint2::int2 PROPERTIES INTERFACE_LINK_LIBRARIES
+                                   ${CP2K_LIBINT2_LINK_LIBRARIES})
+endif()
+
+mark_as_advanced(CP2K_LIBINT2_FOUND CP2K_LIBINT2_LINK_LIBRARIES
+                 CP2K_LIBINT2_INCLUDE_DIRS)

cmake/modules/FindMKL.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -321,6 +321,8 @@ foreach(_libtype "ST" "DYN")
             TOLOWER "${_mpi_impl}_${_iface}_${_bits}_${_threading}_${_libtype}"
                     _tgt_config)
 
+          set(_scalapack_tgt cp2k::BLAS::MKL::scalapack_${_tgt_config})
+
           if(_mkl_blacs_lib
              AND TARGET ${_mkl_tgt}
              AND TARGET MPI::MPI_CXX
@@ -346,10 +348,7 @@ foreach(_libtype "ST" "DYN")
 
           if(_mkl_scalapack_lib AND NOT TARGET
                                     cp2k::BLAS::MKL::scalapack_${_tgt_config})
-            set(_scalapack_libs "${_mkl_scalapack_lib}")
-            if(TARGET cp2k::BLAS::MKL::blacs_${_tgt_config})
-              list(APPEND _scalapack_libs cp2k::BLAS::MKL::blacs_${_tgt_config})
-            endif()
+            set(_scalapack_libs "${_mkl_scalapack_lib}" "${_blacs_tgt}")
             add_library(cp2k::BLAS::MKL::scalapack_${_tgt_config} INTERFACE
                         IMPORTED)
             set_target_properties(
@@ -376,12 +375,19 @@ if(MKL_FOUND)
     set(BLAS_mkl_INTFACE "intel")
   endif()
 
-  if(CP2K_BLAS_THREADING STREQUAL "sequential")
-    set(BLAS_mkl_thread__ "seq")
-  elseif(CP2K_BLAS_THREADING MATCHES
-         "^(thread|gnu-thread|intel-thread|openmp)$")
+  if(CP2K_BLAS_THREADING MATCHES "thread|gnu-thread")
     set(BLAS_mkl_thread__ "omp")
-  elseif(CP2K_BLAS_THREADING STREQUAL "tbb-thread")
+  endif()
+
+  if(CP2K_BLAS_THREADING MATCHES "sequential")
+    set(BLAS_mkl_thread__ "seq")
+  endif()
+
+  if(CP2K_BLAS_THREADING MATCHES "intel-thread")
+    set(BLAS_mkl_thread__ "intel")
+  endif()
+
+  if(CP2K_BLAS_THREADING MATCHES "tbb")
     set(BLAS_mkl_thread__ "tbb")
   endif()
 

cmake/modules/FindMetis.cmake

@@ -0,0 +1,35 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   CP2K: A general program to perform molecular dynamics simulations                             !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!                                                                                                 !
+#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
+#!-------------------------------------------------------------------------------------------------!
+
+# Copyright (c) 2022- ETH Zurich
+#
+# authors : Mathieu Taillefumier
+
+include(FindPackageHandleStandardArgs)
+include(cp2k_utils)
+
+cp2k_set_default_paths(METIS "Metis")
+
+cp2k_find_libraries(FLEXIBLAS "metis")
+cp2k_include_dirs(FFTW3 "metis.h")
+
+# check that METIS has been found
+# ---------------------------------
+find_package_handle_standard_args(Metis DEFAULT_MSG CP2K_METIS_LINK_LIBRARIES
+                                  CP2K_METIS_INCLUDE_DIRS CP2K_METIS_FOUND)
+
+if(CP2K_METIS_FOUND AND NOT TARGET cp2k::metis::metis)
+  add_library(cp2k::metis::metis INTERFACE IMPORTED)
+  set_target_properties(
+    cp2k::metis::metis
+    PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_METIS_INCLUDE_DIRS}"
+               INTERFACE_LINK_LIBRARIES "${CP2K_METIS_LINK_LIBRARIES}")
+endif()
+
+mark_as_advanced(CP2K_METIS_LINK_LIBRARIES)
+mark_as_advanced(CP2K_METIS_INCLUDE_DIRS)
+mark_as_advanced(CP2K_METIS_FOUND)

cmake/modules/FindMiMiC.cmake

@@ -1,73 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-# ! Use PkgConfig to look for modules named mclf and mcl, LOOK for .pc files
-find_package(PkgConfig REQUIRED)
-
-if(PKG_CONFIG_FOUND)
-  pkg_check_modules(CP2K_MIMIC IMPORTED_TARGET GLOBAL mclf mcl)
-endif()
-
-# ! Using CP2K_UTILS
-if(NOT CP2K_MIMIC_FOUND)
-  cp2k_set_default_paths(MIMIC "MiMiC")
-  cp2k_find_libraries(MIMIC mclf)
-  cp2k_find_libraries(MIMICc mcl)
-endif()
-
-if(NOT CP2K_MIMIC_FOUND)
-  find_library(CP2K_MIMIC_LIBRARIES mclf PATH_SUFFIXES MiMiC)
-  find_library(CP2K_MIMICc_LIBRARIES mcl PATH_SUFFIXES MiMiC)
-  if(CP2K_MIMIC_LIBRARIES AND CP2K_MIMICc_LIBRARIES)
-    set(CP2K_MIMIC_FOUND True)
-  endif()
-endif()
-
-if(CP2K_MIMIC_FOUND)
-  set(CP2K_MIMIC_LINK_LIBRARIES
-      "${CP2K_MIMIC_LIBRARIES};${CP2K_MIMICc_LIBRARIES}")
-endif()
-
-if(NOT CP2K_MIMIC_INCLUDE_DIRS)
-  cp2k_include_dirs(MIMIC "mcl.mod")
-endif()
-
-if(NOT CP2K_MIMIC_INCLUDE_DIRS)
-  find_path(CP2K_MIMIC_INCLUDE_DIRS "mcl.mod" PATH_SUFFIXES MiMiC)
-endif()
-
-if(CP2K_MIMIC_INCLUDE_DIRS)
-  find_package_handle_standard_args(
-    MiMiC DEFAULT_MSG CP2K_MIMIC_FOUND CP2K_MIMIC_LINK_LIBRARIES
-    CP2K_MIMIC_INCLUDE_DIRS)
-else()
-  find_package_handle_standard_args(MiMiC DEFAULT_MSG CP2K_MIMIC_FOUND
-                                    CP2K_MIMIC_LINK_LIBRARIES)
-endif()
-
-if(CP2K_MIMIC_FOUND)
-  if(NOT TARGET CP2K::MIMIC::mclf)
-    add_library(CP2K::MIMIC::mclf INTERFACE IMPORTED)
-    add_library(CP2K::MIMIC::mcl INTERFACE IMPORTED)
-  endif()
-
-  if(CP2K_MIMIC_INCLUDE_DIRS)
-    set_target_properties(
-      CP2K::MIMIC::mclf CP2K::MIMIC::mcl
-      PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_MIMIC_INCLUDE_DIRS}")
-  endif()
-  target_link_libraries(CP2K::MIMIC::mclf
-                        INTERFACE "${CP2K_MIMIC_LINK_LIBRARIES}")
-  target_link_libraries(CP2K::MIMIC::mcl
-                        INTERFACE "${CP2K_MIMIC_LINK_LIBRARIES}")
-endif()
-
-mark_as_advanced(CP2K_MIMIC_FOUND CP2K_MIMIC_LINK_LIBRARIES
-                 CP2K_MIMIC_INCLUDE_DIRS)

cmake/modules/FindNVHPCBlas.cmake

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -12,7 +12,7 @@
 include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
-cp2k_set_default_paths(NVHPC "NVHPC")
+cp2k_set_default_paths(CP2K_NVHPC "NVHPC")
 
 find_library(
   CP2K_NVHPC_BLAS_LP64
@@ -55,39 +55,36 @@ find_path(
 find_package_handle_standard_args(
   NVHPCBlas
   DEFAULT_MSG
-  CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64
+  CP2K_NVHPC_INCLUDE_DIRS_ipl64
   CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64
   CP2K_NVHPC_BLAS_ILP64
   CP2K_NVHPC_BLAS_LP64
   CP2K_NVHPC_LAPACK_ILP64
   CP2K_NVHPC_LAPACK_LP64)
 
-set(CP2K_NVHPCBLAS_FOUND ${NVHPCBlas_FOUND})
+set(CP2K_BLAS_VENDOR "NVHPCBlas")
+set(CP2K_NVHPCBLAS_FOUND "ON")
 
-if(CP2K_NVHPCBLAS_FOUND)
-  set(CP2K_BLAS_VENDOR "NVHPCBlas")
-
-  if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
-    add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
-    add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
-                cp2k::BLAS::NVHPCBlas::nvhpcblas)
-  endif()
-
-  if(CP2K_BLAS_INTERFACE MATCHES "64bits")
-    set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
-        "${CP2K_NVHPC_LAPACK_ILP64};${CP2K_NVHPC_BLAS_ILP64}")
-    set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64}")
-  else()
-    set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
-        "${CP2K_NVHPC_LAPACK_LP64};${CP2K_NVHPC_BLAS_LP64}")
-    set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64}")
-  endif()
-
-  set_target_properties(
-    cp2k::BLAS::NVHPCBlas::nvhpcblas
-    PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
-               INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")
+if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
+  add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
+  add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
+              cp2k::BLAS::NVHPCBlas::nvhpcblas)
 endif()
 
+if(CP2K_BLAS_INTERFACE MATCHES "64bits")
+  set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
+      "${CP2K_NVHPC_LAPACK_ILP64} ${CP2K_NVHPC_BLAS_ILP64}")
+  set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_ipl64}")
+else()
+  set(CP2K_NVHPC_BLAS_LINK_LIBRARIES "${CP2K_NVHPC_LAPACK_LP64}
+        ${CP2K_NVHPC_BLAS_LP64}")
+  set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_pl64}")
+endif()
+
+set_target_properties(
+  cp2k::BLAS::NVHPCBlas::nvhpcblas
+  PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
+             INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")
+
 mark_as_advanced(CP2K_NVHPCBLAS_FOUND CP2K_NVHPC_BLAS_INCLUDE_DIRS
                  CP2K_NVHPC_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR)

cmake/modules/FindNccl.cmake

@@ -1,31 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
-#!                                                                                                 !
-#!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
-#!-------------------------------------------------------------------------------------------------!
-
-include(FindPackageHandleStandardArgs)
-include(cp2k_utils)
-
-cp2k_set_default_paths(NCCL "Nccl")
-
-cp2k_find_libraries(NCCL "nccl")
-cp2k_include_dirs(NCCL "nccl.h")
-
-find_package_handle_standard_args(Nccl DEFAULT_MSG CP2K_NCCL_LINK_LIBRARIES
-                                  CP2K_NCCL_INCLUDE_DIRS)
-
-if(CP2K_NCCL_FOUND AND NOT TARGET cp2k::NCCL::nccl)
-  add_library(cp2k::NCCL::nccl INTERFACE IMPORTED)
-  set_target_properties(
-    cp2k::NCCL::nccl PROPERTIES INTERFACE_LINK_LIBRARIES
-                                "${CP2K_NCCL_LINK_LIBRARIES}")
-  set_target_properties(
-    cp2k::NCCL::nccl PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
-                                "${CP2K_NCCL_INCLUDE_DIRS}")
-endif()
-
-mark_as_advanced(CP2K_NCCL_LINK_LIBRARIES)
-mark_as_advanced(CP2K_NCCL_INCLUDE_DIRS)
-mark_as_advanced(CP2K_NCCL_FOUND)