Fix conventions in mode_selective.F (#5614)

Co-authored-by: Ole Schütt <ole@schuett.name>

.dockerignore

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

.fmf/version

@@ -0,0 +1 @@
+1

.gitattributes

@@ -1,5 +1,4 @@
+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

@@ -1,14 +1,15 @@
 # base directory structure
+/bin/
+/build*/
+/doxygen/
 /exe/
+/install*/
 /lib/
 /obj/
-/bin/
-/doxygen/
 /regtesting/
-/install/
 
-# ignore local arch files not meant to be shared
-/arch/local*
+# ignore former git submodules
+/tools/prettify/fprettify
 
 # ensure people are not accidentally committing an old .svnignore when copying their stuff
 .svnignore
@@ -92,16 +93,12 @@ dkms.conf
 # Executables
 
 ### CMake ###
-CMakeLists.txt.user
-CMakeCache.txt
-CMakeFiles
-CMakeScripts
-Testing
-cmake_install.cmake
-install_manifest.txt
-compile_commands.json
-CTestTestfile.cmake
-_deps
+build*/
+
+# Spack
+build-*
+.spack_patched
+/spack*/
 
 ### CMake Patch ###
 # External projects
@@ -186,6 +183,8 @@ flycheck_*.el
 __pycache__/
 *.py[cod]
 *$py.class
+# venv
+docs_venv/
 
 # C extensions
 
@@ -255,6 +254,10 @@ docs/_build/
 docs/CP2K_INPUT/
 docs/CP2K_INPUT.md
 docs/bibliography.md
+docs/cp2k_input.xml
+docs/references.html
+docs/units.html
+docs/units.md
 
 # PyBuilder
 .pybuilder/
@@ -312,6 +315,7 @@ venv/
 ENV/
 env.bak/
 venv.bak/
+.envrc
 
 # Spyder project settings
 .spyderproject
@@ -368,3 +372,9 @@ tags
 [._]*.un~
 
 # 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

@@ -1,8 +0,0 @@
-[submodule "exts/dbcsr"]
-	path = exts/dbcsr
-	url = https://github.com/cp2k/dbcsr
-	branch = master
-[submodule "tools/prettify/fprettify"]
-	path = tools/prettify/fprettify
-	url = https://github.com/pseewald/fprettify.git
-	branch = master

.packit.yaml

@@ -0,0 +1,65 @@
+specfile_path: tools/fedora/cp2k.spec
+files_to_sync:
+  - src: tools/fedora/
+    dest: ./
+    delete: true
+    filters:
+      - "protect .git*"
+      - "protect sources"
+      - "protect changelog"
+      - "- tests/"
+  - src: .fmf/
+    dest: .fmf/
+  - .packit.yaml
+upstream_package_name: cp2k
+downstream_package_name: cp2k
+upstream_tag_template: v{version}
+
+# Run only smoke tests by default
+test_command:
+  default_identifier: smoke
+
+targets:
+  - fedora-development-x86_64
+  - fedora-development-aarch64
+  - fedora-latest-x86_64
+  - fedora-latest-aarch64
+
+jobs:
+  - &copr_build
+    job: copr_build
+    trigger: release
+    owner: lecris
+    project: release
+  - <<: *copr_build
+    trigger: commit
+    branch: master
+    project: nightly
+  - &tests
+    job: tests
+    trigger: commit
+    tmt_plan: .*/smoke
+  - job: copr_build
+    trigger: pull_request
+    manual_trigger: true
+  - <<: *tests
+    identifier: smoke
+    trigger: pull_request
+    manual_trigger: true
+  - <<: *tests
+    identifier: full
+    trigger: pull_request
+    manual_trigger: true
+    tmt_plan: .*/full
+  - job: propose_downstream
+    trigger: release
+    dist_git_branches:
+      - fedora-rawhide
+  - job: koji_build
+    trigger: commit
+    dist_git_branches:
+      - fedora-all
+  - job: bodhi_update
+    trigger: commit
+    dist_git_branches:
+      - fedora-branched

CODEOWNERS

@@ -0,0 +1,73 @@
+# 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

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

INSTALL.md

@@ -10,8 +10,33 @@ For more details on downloading CP2K, see <https://www.cp2k.org/download>.
 
 ## 2. Install prerequisites
 
-The easiest way to build CP2K with all its dependencies is as a
-[Docker container](./tools/docker/README.md).
+### 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
 
 Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run
 directly.
@@ -27,574 +52,45 @@ cd tools/toolchain/
 ./install_cp2k_toolchain.sh --help
 ```
 
-- Launch toolchain script (example option choice)
+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):
 
 ```shell
 ./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
-     --with-fftw=system --with-reflapack=no  --enable-cuda
+     --with-fftw=system  --enable-cuda
 ```
 
-- 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.
-- 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`:
+- For AMD/ROCm/HIP support, use:
 
 ```shell
-METISLIB = -lscotchmetis -lscotch -lscotcherr
-PARMETISLIB = -lptscotchparmetis -lptscotch -lptscotcherr
+./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
+     --with-fftw=system  --enable-hip
 ```
 
-### 2o. QUIP (optional, wider range of interaction potentials)
+- Build and install CP2K with prepared toolchain environment:
 
-QUIP - QUantum mechanics and Interatomic Potentials Support for QUIP can be enabled via the flag
-`-D__QUIP`.
+```shell
+./build_cp2k.sh
+```
 
-For more information see <http://www.libatoms.org>.
+It is also available to make installed program and dependencies outside the source tree:
 
-### 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 can cover GPUs and other devices. Kernels can
-be automatically tuned like for the CUDA/HIP backend in DBCSR. Note: the OpenCL backend uses some
-functionality from LIBXSMM (dependency).
-
-- 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 (ICD loader)
-  at link-time. 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 such an 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).
-- 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 DBM/DBT
-  components (no OpenCL support yet).
-- 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 to `exts/dbcsr/src/acc/opencl/smm/params/tune_multiply_V100.csv`). In
-  fact, `GPUVER` limits tuned parameters to the specified GPU, and 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. Refer to the toolchain method (above) for an ARCH-file that blends, e.g., OpenCL and
-  CUDA.
-- 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.
-- The environment variable `ACC_OPENCL_VERBOSE=2` prints information about kernels generated at
-  runtime (and thereby checks the installation).
-- Refer to <https://cp2k.github.io/dbcsr/> for, e.g., environment variables, or how to tune kernels
-  (auto tuned parameters).
-
-### 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.
--->
+```shell
+./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain
+./build_cp2k.sh --prefix /opt/cp2k
+```
 
 ## 3. Compile
 
-### 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 -D__SCALAPACK` parallel runs
-- `-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).
+This section has been moved to the
+[manual](https://manual.cp2k.org/trunk/getting-started/build-from-source.html).
 
 ## 4. If it doesn't work
 
-If things fail, take a break... go back to 2a (or skip to step 6).
+If things fail, take a break... go back to step 2.
 
 ## 5. Regtesting
 
@@ -602,7 +98,7 @@ If compilation works fine, it is recommended to test the generated binary, to ex
 libraries, or miscompilations, etc.
 
 ```shell
-make -j ARCH=... VERSION=... test
+./tests/do_regtest.py ./build/bin/ ${VERSION}
 ```
 
 should work if you can locally execute CP2K without the need for, e.g., batch submission.
@@ -618,7 +114,7 @@ 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 executable, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
+using the cp2k binary, see <https://manual.cp2k.org/trunk/generate_manual_howto.html>
 
 ## 8. Happy computing
 

Makefile

@@ -1,571 +0,0 @@
-#
-# 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 $<); $(TOOLSRC)/prettify/prettify.py --do-backup --backup-dir=$(PRETTYOBJDIR) $(notdir $<)
-	@touch $@
-
-$(PRETTYOBJDIR)/%.pretty_included: %.f90 $(DOXIFYOBJDIR)/%.doxified_included
-	@mkdir -p $(PRETTYOBJDIR)
-	cd $(dir $<); $(TOOLSRC)/prettify/prettify.py --do-backup --backup-dir=$(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

@@ -1,27 +1,31 @@
 # CP2K
 
+[![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]
+
 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.
 CP2K provides a general framework for different modeling methods such as DFT using the mixed
-Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA,
-MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER,
-CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest
-dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state
-optimization using NEB or dimer method.
+Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW,
+tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical
+force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics,
+Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization,
+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 CUDA.
+multi-threading, MPI, and GPU acceleration (CUDA for NVIDIA GPUs, HIP/ROCm for AMD GPUs, and
+OpenCL).
 
 ## Downloading CP2K source code
 
 To clone the current master (development version):
 
 ```shell
-git clone --recursive https://github.com/cp2k/cp2k.git cp2k
+git clone 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
@@ -33,10 +37,14 @@ help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-
 
 ## Install CP2K
 
-The easiest way to build CP2K with all of its dependencies is as a
-[Docker container](./tools/docker/README.md).
+CP2K manual provides installation instructions for below available methods:
 
-For building CP2K from scratch see the [installation instructions](./INSTALL.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).
 
 ## Links
 
@@ -53,16 +61,25 @@ For building CP2K from scratch see the [installation instructions](./INSTALL.md)
 
 ## Directory organization
 
-- [`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
+- [`data`](./data): Simulation parameters e.g. basis sets and pseudopotentials
 - [`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
+[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
+[debian-link]: https://packages.debian.org/search?keywords=cp2k
+[docker-badge]: https://img.shields.io/docker/v/cp2k/cp2k?label=docker
+[docker-link]: https://hub.docker.com/r/cp2k/cp2k
+[fedora-badge]: https://img.shields.io/fedora/v/cp2k
+[fedora-link]: https://src.fedoraproject.org/rpms/cp2k
+[homebrew-badge]: https://img.shields.io/homebrew/v/cp2k
+[homebrew-link]: https://formulae.brew.sh/formula/cp2k
+[release-badge]: https://img.shields.io/github/v/release/cp2k/cp2k
+[release-link]: https://github.com/cp2k/cp2k/releases
+[spack-badge]: https://img.shields.io/spack/v/cp2k
+[spack-link]: https://packages.spack.io/package.html?name=cp2k
+[ubuntu-badge]: https://img.shields.io/ubuntu/v/cp2k
+[ubuntu-link]: https://packages.ubuntu.com/search?keywords=cp2k

README_cmake.md

@@ -1,284 +0,0 @@
-# Build CP2K with CMake
-
-This document regroups information about the CP2K CMake system. CMake is used to detect CP2K
-dependencies and configure the compilation process. Dependencies should be installed independently
-either with a distribution package manager, easybuild, or spack to name a few.
-
-It is easier to build and install all manually built dependencies in a single directory ideally
-where CP2K will also be installed. CMake will have less difficulties to find the `FindPACKAGE.cmake`
-files and dependent libraries. CMake will also use environment variables such as `ORNL_FFTW3_ROOT`,
-etc. Usually a standard prefix is used in HPC environments. If known just add it in the
-`cmake/cp2k_utils.cmake` file.
-
-The CMake build system requires a minimum set of dependencies:
-
-- a c, C++, and fortran compiler (gcc, intel oneapi, AMD or nvidia SDK, xlf, etc...)
-- an MPI implementation
-- [DBCSR](https://cp2k.github.io/dbcsr/develop/).
-- openmp
-- any flavor of BLAS, LAPACK, SCALAPACK.
-- fftw3
-- CMake
-
-Major vendors implementations of BLAS, LAPACK, and scalapack are supported. The build system was
-tested with MKL, cray libsci, OpenBLAS, flexiblas, blis or ATLAS.
-
-All optional dependencies are turned off by default. DBCSR is the only dependency that can be built
-at the same time than CP2K. It is OFF by default. We assume that mpi, blas, lapack, and scalapack
-are installed. To compile `CP2K and `DBCSR\` open a terminal and write
-
-```shell
-cmake -DCMAKE_INSTALL_PREFIX=/pyprefix -DCP2K_BUILD_DBCSR=ON ..
-```
-
-This command will build cp2k and dbcsr dependencies in cpu only mode. Openmp is turned on by default
-for dbcsr (see dedicated session in this README).
-
-If MKL is present on your system then add this
-
-```shell
-   cmake  -DCMAKE_INSTALL_PREFIX=/pyprefix \
-      -DCP2K_BUILD_DBCSR=ON \    
-      -DCP2K_BLAS_VENDOR=MKL \
-      -DCP2K_SCALAPACK_VENDOR=MKL ..
-make -j
-```
-
-CP2K can be compiled on CRAY systems with the following command line
-
-```shell
-   cmake  -DCMAKE_INSTALL_PREFIX=/pyprefix \
- -DCP2K_BUILD_DBCSR=ON \      
--DCP2K_BLAS_VENDOR=SCI \
-      -DCP2K_SCALAPACK_VENDOR=SCI ..
-make -j
-```
-
-MKL (or openblas, etc) can be combined with CUDA or HIP after adding the additional flags enabling
-GPU support to the one of the previous cmake commands.
-
-To get CUDA support (V100 gpus) write this command
-
-```shell
-cmake -DCMAKE_INSTALL_PREFIX=/pyprefix \
- -DCP2K_BUILD_DBCSR=ON \      
--DCP2K_USE_ACCEL=CUDA \
-      -DCP2K_WUTH_GPU=V100 ..
-make -j
-```
-
-HIP is also supported. To enable it use this command
-
-```shell
-cmake -DCMAKE_INSTALL_PREFIX=/pyprefix \
- -DCP2K_BUILD_DBCSR=ON \     
- -DCP2K_USE_ACCEL=HIP \
-      -DCP2K_WUTH_GPU=Mi250 ..
-make -j
-```
-
-The option `CP2K_ENABLE_REGTESTS=ON` will configure the build system such that the regtests are ran
-as usuall. `CMake` will create the binaries in the `exe/cmake-build-{cpu,cuda,hip}` directory
-located in the cp2k root directory. Users will have to set the environment variabble `CP2K_DATA_DIR`
-accordingly.
-
-For additional options please read the section below.
-
-## Use of spack to build cp2k
-
-The \[spack\]{https://github.com/spack/spack.git} tool can build CP2K and all its dependencies with
-relative ease. We assume that you have spack available on your system. Enter the command
-
-```shell
-spack install cp2k@master build_system=cmake ^openblas
-```
-
-To build cp2k master with MPI, openblas, scalapack, fftw and openmp. CP2K with CUDA support is
-compiled with
-
-```shell
-spack install cp2k@master build_system=cmake +cuda cuda_arch=70 ^openblas ^dbcsr+cuda cuda_arch=70
-```
-
-For hip support run this command line
-
-```shell
-spack install cp2k@master build_system=cmake +rocm amdgpu_target=gfx1030 ^openblas ^dbcsr+rocm amdgpu_target=gfx1030
-```
-
-To build the other depednencies add them to the command line. A full cp2k build can be obtained with
-
-```shell
-spack install \
-cp2k@master \
-build_system=cmake \
-+cuda cuda_arch=70 \
-+libint \
-+libxc \
-+spglib \
-+sirius \
-+elpa \
-+pexsi \
-+plumed \
-+cosma \
-^openblas \
-^dbcsr+cuda cuda_arch=70 \
-^sirius+scalapack \
-^cosma+scalapack
-```
-
-## Additional dependencies
-
-The CP2K cmake build system also supports the following dependencies :
-
-- `CP2K_USE_SIRIUS = OFF`: add [SIRIUS](https://github.com/electronic-structure/SIRIUS) support to
-  CP2K
-
-- `CP2K_USE_FFTW3 = ON`: add support of [fftw3](https://www.fftw.org)
-
-- `CP2K_USE_ELPA = OFF`: add [elpa](https://elpa.mpcdf.mpg.de) support. WARNING: Expect the
-  detection to fail at that stage
-
-- `CP2K_USE_PEXSI = OFF`
-
-- `CP2K_USE_SUPERLU = OFF`: detection should work but needs improvement
-
-- `CP2K_USE_COSMA = OFF` : add [cosma](https://github.com/eth-cscs/COSMA) drop-in replacement for
-  sclapack pdgemnm
-
-- `CP2K_USE_LIBINT2 = OFF`: add [libint2](https://github.com/evaleev/libint) support (detection
-  works ok, module files may not be found at compilation time though)
-
-- `CP2K_USE_VORI = OFF`: detection is fine compilation might fail at linking time (investigating
-  why)
-
-- `CP2K_USE_QUIP = OFF` :
-
-- `CP2K_USE_SPGLIB = OFF`: everything alright
-
-- `CP2K_USE_LIBXC = OFF`: Use `pkg-config` by default (ideally the library should be built with
-  CMake, if so we can get rid of the `FindLibXC.cmake`). If you installed LIBXC in a non-standard
-  location, modify the `PKG_CONFIG_PATH` variable accordingly.
-
-- `CP2K_USE_SPLA = OFF`: enable spla off-loading capabilities (use CMake modules to detect it)
-
-- `CP2K_USE_METIS = OFF`:
-
-- `CP2K_USE_LIBXSMM = OFF`: use [libxsmm](https://libxsmm.readthedocs.io/en/latest/) library for
-  small matrices operations. Detection based on `pkg-config`. If you installed libxsmm in a
-  non-standard location, modify the `PKG_CONFIG_PATH` variable accordingly.
-
-- `CP2K_USE_ACCEL = NONE, CUDA, HIP`: enable GPU support
-
-- `CP2K_BLAS_VENDOR = auto`: CMake will search for the most common blas / lapack implementations. If
-  possible indicate which implementation you are using. Supported values are: `auto` (default),
-  `MKL`, `SCI`, `OpenBLAS`, `FlexiBLAS`, `Armpl`.
-
-- `CP2K_SCALAPACK_VENDOR = MKL, SCI, GENERIC`: similar to the previous option but for scalapack
-
-- `CP2K_BLAS_THREADING = sequential, openmp, etc...`: leave the default value (or use it at your own
-  peril)
-
-- `CP2K_BLAS_INTERFACE = 32 bits, 64 bits`: size of the integers for the matrices and vectors sizes.
-  Default: 32 bits
-
-- `CP2K_DEV_OPTIONS = OFF`: enable developer options. The main purpose is for debugging
-
-  - `CP2K_USE_GRID_GPU = ON`: turn on of gpu support for collocate integrate
-  - `CP2K_USE_PW_GPU = ON`: turn on or off gpu fft support
-  - `CP2K_USE_DBM_GPU = ON`: turn on or off dbm gpu support
-  - `CP2K_CHECK_CONSISTENCY = OFF` : Compare the list of compiled files to the files found in the
-    tree. This function is only relevant to developers and should be left to its default value. It
-    has no incidence on the binaries generated by the build.
-
-ROCM 5.0.x is known to have a bug in the CMake configuration files. It is possible to go around this
-but at the expense of time. The build system was not tested with ROCM 5.1.x but this version shows
-performance regression and should be avoided. The Jiting capabilities of ROCM 5.2.x do not work
-properly which affects DBCSR. It is highly recommended to update ROCM to the latest version to avoid
-all these issues. CP2K can be built with ROCM 5.2.x but GPU support in DBCSR should be turned off
-otherwise a crash is expected. ROCM 5.3.x and later seems to work fine.
-
-## Threading with blas and lapack
-
-CP2K expect by default a single threaded version of blas and lapack. The option
-`-DCP2K_BLAS_THREADING` can change this behavior. Be careful when tweaking this specific option as
-many implementations of blas / lapack are either threaded or (exclusive) sequential but not both. I
-think the only exception to this is MKL. Also note that CP2K dependencies will most likely have the
-same issue (COSMA with cray-libsci for instance).
-
-## Typical examples of CMake use
-
-The following list gives several examples of CMake command lines. Just add `-DCP2K_USE_SIRIUS=ON` to
-add support of SIRIUS in CP2K
-
-```shell
-cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_USE_SIRIUS=ON ..
-```
-
-then
-
-```shell
-make
-```
-
-- MKL
-
-```shell
-cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_BLAS_VENDOR=MKL
--DCP2K_SCALAPACK_VENDOR=MKL ..
-```
-
-- Cray environments (with cray-libsci)
-
-```shell
-MPICC=cc MPICXX=CC cmake -DCP2K_INSTALL_PREFIX=/myprefix
--DCP2K_BLAS_VENDOR=SCI -DCP2K_SCALAPACK_VENDOR=SCI ..
-```
-
-## CUDA / HIP
-
-Let us consider the case where OpenBLAS and netlib scalapack are installed (openmpi or mpich)
-
-```shell
-cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_BLAS_VENDOR=OpenBLAS
--DCP2K_SCALAPACK_VENDOR=GENERIC -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=A100 ..
-```
-
-If HIP is needed then
-
-```shell
-cmake -DCP2K_INSTALL_PREFIX=/myprefix -DCP2K_BLAS_VENDOR=OpenBLAS
--DCP2K_SCALAPACK_VENDOR=GENERIC -DCP2K_USE_ACCEL=HIP -DCP2K_WITH_GPU=Mi250 ..
-```
-
-## Troubleshooting
-
-This build system is relatevily stable and was tested on Cray, IBM, and redhat like distributions.
-However it is not perfect and problems will show up, that's why the two build systems will be
-available. We encourage the user to test the build system just reporting the output of `cmake ..` is
-already beneficial.
-
-The best way to report these problems is to open an issue including the CMake command line, error
-message, and operating systems.
-
-What is known to fail sometimes
-
-- Nvidia HPC SDK: The location of the cuda maths libraries has changed recently. While CUDA support
-  will be detected, the CUDA maths libraries may not.
-
-- HIP : CMake support of ROCM is still under development and is known to fail from time to time.
-  Update to ROCM 5.3.x or above to solve the issue.
-
-- BLAS / LAPACK / SCALAPACK : use the options `CP2K_BLAS_VENDOR` and `CP2K_SCALPACK_VENDOR` if you
-  know that `MKL` or `SCI` (cray libsci) are present. `-DCP2k_BLAS_VENDOR=OpenBLAS` will also help
-  CMake to find OpenBLAS if it is used. Detecting the scalapack library might also fail if the user
-  environment is not properly set up.
-
-- BLAS / LAPACK / SCALAPACK: It is possible to set up BLAS / LAPACK / SCALAPACK libraries manually
-  with the command
-
-```shell
-cmake -DCP2K_BLAS_LINK_LIBRARIES=libmyblas.so -DCP2K_BLAS_VENDOR=CUSTOM 
--DCP2K_LAPACK_LINK_LIBRARIES=libmylapack.so -DCP2K_SCALAPACK_VENDOR=GENERIC 
--DCP2K_SCALAPACK_LIBRARIES=libscalapack.so
-```

REVISION

@@ -1 +0,0 @@
-git:b4a17a5

arch/CRAY-XC40-cce.psmp

@@ -1,24 +0,0 @@
-# Alfio Lazzaro (alfio.lazzaro@hpe.com)
-# Tested with CCE 12.0.3 (required at least 12.0.1)
-
-# Set CP2K_LIBS to CP2K dependencies
-
-CC       = cc
-FC       = ftn
-# -M E7212: promote to error the warning `Variable XXX is used before it is defined.`
-#FC      += -M E7212 -M E7208
-LD       = ftn
-AR       = ar -r
-DFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__FORCE_USE_FAST_MATH
-# DFLAGS  += -D__LIBXSMM
-DFLAGS  += -D__LIBINT -D__MAX_CONTR=4
-DFLAGS  += -D__LIBXC
-CFLAGS   = $(DFLAGS) -O2 -fopenmp -fopenmp-simd
-FCFLAGS  = $(DFLAGS) -O2 -emf -ffree -homp
-# FCFLAGS += -I${CP2K_LIBS}/libxsmm/include
-FCFLAGS += -I${CP2K_LIBS}/libint-lmax-5/include
-FCFLAGS += -I${CP2K_LIBS}/libxc/include
-LDFLAGS  = $(FCFLAGS)
-# LIBS    += -L${CP2K_LIBS}/libxsmm/lib -lxsmmf -lxsmm -ldl
-LIBS    += -L${CP2K_LIBS}/libint-lmax-5/lib -lint2
-LIBS    += -L${CP2K_LIBS}/libxc/lib -lxcf03 -lxc

arch/CRAY-XC40-gnu.psmp

@@ -1,294 +0,0 @@
-#!/bin/bash
-#
-# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
-#
-# Tested with: GNU 11.2.0, Cray-MPICH 7.7.18, 
-#              Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
-#              COSMA 2.6.6, ELPA 2023.05.001, 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 7.4.3, SPGLIB 1.16.2, LIBGRPP 20231215
-#
-# 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: 15.12.2023
-#
-# \
-   if [ "${0}" = "${BASH_SOURCE}" ]; then \
-      echo "ERROR: Script ${0##*/} must be sourced"; \
-      echo "Usage: source ${0##*/}"; \
-      exit 1; \
-   fi; \
-   this_file=${BASH_SOURCE##*/}; \
-   if [ -n "${1}" ]; then \
-      gcc_version="${1}"; \
-   else \
-      gcc_version="11.2.0"; \
-   fi; \
-   module add daint-mc; \
-   module rm PrgEnv-cray; \
-   module add PrgEnv-gnu; \
-   module rm gcc; \
-   module add gcc/${gcc_version}; \
-   module add cray-fftw/3.3.8.10; \
-   echo "Expected setup:"; \
-   echo "   cray-mpich/7.7.18"; \
-   echo "   craype-broadwell"; \
-   echo "   daint-mc/21.09"; \
-   echo "   craype/2.7.10"; \
-   echo "   cray-libsci/20.09.1"; \
-   echo "   PrgEnv-gnu/6.0.10"; \
-   echo "   gcc/${gcc_version}"; \
-   echo "   cray-fftw/3.3.8.10"; \
-   module list; \
-   module -f save cp2k_mc_gnu_psmp; \
-   echo "To load the required modules in your batch job script, use:"; \
-   echo "   module restore cp2k_mc_gnu_psmp"; \
-   cd tools/toolchain; \
-   ./install_cp2k_toolchain.sh -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
-   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=${this_file##*.} libcp2k"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_HDF5       := 1.14.2
-USE_LIBGRPP    := 20231215
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_LIBXSMM    := 1.17
-USE_PLUMED     := 2.9.0
-#USE_QUIP       := 0.9.10
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := cc
-FC             := ftn
-LD             := ftn
-AR             := ar -r
-
-# cc, CC, and ftn include already the proper -march flag
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-DFLAGS         += -D__FFTW3
-DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
-
-INSTALL_PATH   := $(PWD)/tools/toolchain/install
-
-ifeq ($(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
-   LIBS           += $(PLUMED_LIB)/libplumed.a
-endif
-
-ifneq ($(USE_ELPA),)
-   USE_ELPA       := $(strip $(USE_ELPA))
-   TARGET         := cpu
-   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
-   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
-   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
-   DFLAGS         += -D__ELPA
-   LIBS           += $(ELPA_LIB)/libelpa.a
-endif
-
-ifneq ($(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
-   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_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_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
-   LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
-   LIBS           += $(LIBXSMM_LIB)/libxsmm.a
-endif
-
-ifneq ($(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
-   SPFFT_VER      := $(strip $(SPFFT_VER))
-   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
-   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
-   SPLA_VER       := $(strip $(SPLA_VER))
-   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
-   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
-   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
-   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
-   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
-   LIBS           += $(SIRIUS_LIB)/libsirius.a
-   LIBS           += $(SPLA_LIB)/libspla.a
-   LIBS           += $(SPFFT_LIB)/libspfft.a
-   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
-endif
-
-ifneq ($(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
-   LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-   LIBS           += $(HDF5_LIB)/libhdf5_hl.a
-   LIBS           += $(HDF5_LIB)/libhdf5.a
-endif
-
-ifneq ($(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
-   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
-   LIBS           += $(COSMA_LIB)/libcosma.a
-   LIBS           += $(COSMA_LIB)/libcosta.a
-endif
-
-ifneq ($(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
-   LIBS           += $(GSL_LIB)/libgsl.a
-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
-
-LDFLAGS        := $(FCFLAGS) -static
-
-LIBS           += -lz -ldl -lstdc++
-
-# End

arch/CRAY-XC40-intel-minimal.psmp

@@ -1,62 +0,0 @@
-#!/bin/bash
-#
-# CP2K (Intel/MKL x86_64) minimal arch file for CRAY XC40
-#
-# Tested with: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.3.0
-#              on Cray XC40 (Piz Daint, CSCS, multi-core partition)
-#
-# Last update: 25.02.2022
-# \
-   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
-      echo "ERROR: Script ${0##*/} must be sourced"; \
-      echo "Usage: source ${0##*/}"; \
-      exit 1; \
-   fi; \
-   this_file=${BASH_SOURCE##*/}; \
-   module add daint-mc; \
-   module rm PrgEnv-cray; \
-   module add PrgEnv-intel; \
-   module rm intel; \
-   module add intel-classic; \
-   module list; \
-   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} realclean; \
-   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}; \
-   return
-
-CC        = cc
-FC        = ftn
-LD        = ftn
-AR        = ar -r
-
-CFLAGS    = -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback
-
-DFLAGS    = -D__FFTW3
-DFLAGS   += -D__MAX_CONTR=4
-DFLAGS   += -D__MKL
-DFLAGS   += -D__parallel
-DFLAGS   += -D__SCALAPACK
-
-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)
-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/CRAY-XC50-gnu.psmp

@@ -1,334 +0,0 @@
-#!/bin/bash
-#
-# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
-#
-# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
-#              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
-#              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 7.4.3, SPGLIB 1.16.2,
-#              LIBGRPP 20231215
-#
-# 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: 15.12.2023
-#
-# \
-   if [ "${0}" = "${BASH_SOURCE}" ]; then \
-      echo "ERROR: Script ${0##*/} must be sourced"; \
-      echo "Usage: source ${0##*/}"; \
-      exit 1; \
-   fi; \
-   this_file=${BASH_SOURCE##*/}; \
-   if [ -n "${1}" ]; then \
-      gcc_version="${1}"; \
-   else \
-      gcc_version="9.3.0"; \
-   fi; \
-   module add daint-gpu; \
-   module rm PrgEnv-cray; \
-   module add PrgEnv-gnu; \
-   module rm gcc; \
-   module add gcc/${gcc_version}; \
-   module add cray-fftw/3.3.8.10; \
-   module add cudatoolkit; \
-   echo "Expected setup:"; \
-   echo "   cray-mpich/7.7.18"; \
-   echo "   craype-haswell"; \
-   echo "   daint-gpu/21.09"; \
-   echo "   craype/2.7.10"; \
-   echo "   cray-libsci/20.09.1"; \
-   echo "   PrgEnv-gnu/6.0.10"; \
-   echo "   gcc/${gcc_version}"; \
-   echo "   cray-fftw/3.3.8.10"; \
-   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
-   module list; \
-   module -f save cp2k_gpu_gnu_psmp; \
-   echo "To load the required modules in your batch job script, use:"; \
-   echo "   module restore cp2k_gpu_gnu_psmp"; \
-   cd tools/toolchain; \
-   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
-   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=${this_file##*.} libcp2k"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-USE_ACC        := yes
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_HDF5       := 1.14.2
-USE_LIBGRPP    := 20231215
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_LIBXSMM    := 1.17
-USE_PLUMED     := 2.9.0
-#USE_QUIP       := 0.9.10
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-GPUVER         := P100
-OFFLOAD_TARGET := cuda
-
-CC             := cc
-CXX            := CC
-OFFLOAD_CC     := nvcc
-FC             := ftn
-LD             := ftn
-AR             := ar -r
-
-# cc, CC, and ftn include already the proper -march flag
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-DFLAGS         += -D__FFTW3
-DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
-
-INSTALL_PATH   := $(PWD)/tools/toolchain/install
-
-ifeq ($(DO_CHECKS), yes)
-   DFLAGS         += -D__CHECK_DIAG
-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
-   LIBS           += $(PLUMED_LIB)/libplumed.a
-endif
-
-ifneq ($(USE_ELPA),)
-   USE_ELPA       := $(strip $(USE_ELPA))
-   TARGET         := nvidia
-   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
-   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
-   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
-   DFLAGS         += -D__ELPA
-   ifeq ($(TARGET), nvidia)
-      DFLAGS         += -D__ELPA_NVIDIA_GPU
-   endif
-   LIBS           += $(ELPA_LIB)/libelpa.a
-endif
-
-ifneq ($(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
-   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_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_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
-   LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
-   LIBS           += $(LIBXSMM_LIB)/libxsmm.a
-endif
-
-ifneq ($(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
-   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
-   LIBS           += $(SIRIUS_LIB)/libsirius.a
-   LIBS           += $(SPLA_LIB)/libspla.a
-   LIBS           += $(SPFFT_LIB)/libspfft.a
-   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
-endif
-
-ifneq ($(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
-   LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-   LIBS           += $(HDF5_LIB)/libhdf5_hl.a
-   LIBS           += $(HDF5_LIB)/libhdf5.a
-endif
-
-ifneq ($(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
-   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
-   LIBS           += $(COSMA_LIB)/libcosma.a
-   LIBS           += $(COSMA_LIB)/libcosta.a
-   LIBS           += $(COSMA_LIB)/libTiled-MM.a
-endif
-
-ifneq ($(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
-   LIBS           += $(GSL_LIB)/libgsl.a
-endif
-
-CFLAGS         += $(DFLAGS)
-
-CXXFLAGS       := $(CFLAGS) -std=c++11
-
-OFFLOAD_FLAGS  := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
-
-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),)
-   CUDA_LIB       := $(CUDA_HOME)/lib64
-   LDFLAGS        := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
-else
-   LDFLAGS        := $(FCFLAGS)
-endif
-
-LIBS           += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
-LIBS           += -lz -ldl -lpthread -lstdc++
-
-# End

arch/Darwin-gfortran.psmp

@@ -1,18 +0,0 @@
-# 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__SCALAPACK \
-           -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

@@ -1,16 +0,0 @@
-# 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

@@ -1,260 +0,0 @@
-#!/bin/bash
-#
-# CP2K Darwin arch file for a parallel arm64 binary
-# (https://www.cp2k.org/howto:compile_on_macos)
-#
-# Tested with: GNU 13.2.0, OpenMPI 4.1.5,,
-#              ScaLAPACK 2.2.1, OpenBLAS 0.3.25,
-#              FFTW 3.3.10, HDF5 1.14.2,
-#              LIBINT 2.6.0, LIBXC 6.2.2,
-#              SPGLIB 1.16.2, PLUMED 2.9.0,
-#              LIBVORI 220621, GSL 2.7.1,
-#              COSMA 2.6.6, SIRIUS 7.4.3,
-#              LIBGRPP 20231215
-# on an Apple M1 (macOS 14.2 Sonoma))
-#
-# Usage: Source this arch file and then run make as instructed.
-#        Ensure the links in /usr/local/bin to the lastest gcc version
-#        and "brew unlink openmpi" (or mpich) if installed.
-#
-# Last update: 19.12.2023
-#
-# \
-   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; \
-   [[ -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 ${PWD}/tools/toolchain/install/setup"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-TARGET_CPU     := native
-USE_COSMA      := 2.6.6
-USE_LIBGRPP    := 20231215
-USE_LIBINT     := 2.6.0
-USE_LIBVORI    := 220621
-USE_PLUMED     := 2.9.0
-USE_SCALAPACK  := 2.2.1
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := mpicc
-FC             := mpifort
-LD             := mpifort
-AR             := ar -r -s
-
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-DFLAGS         += -D__ACCELERATE
-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_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),)
-   LIBVDWXC_VER   := 0.4.0
-   SPFFT_VER      := 1.0.6
-   SPLA_VER       := 1.5.5
-   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
-   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
-   SPLA_VER       := $(strip $(SPLA_VER))
-   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
-   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
-   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
-   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
-   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
-   LIBS           += $(SIRIUS_LIB)/libsirius.a
-   LIBS           += $(SPLA_LIB)/libspla.a
-   LIBS           += $(SPFFT_LIB)/libspfft.a
-   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.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_hl.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)
-
-LIBS           += -lz -ldl -lstdc++
-
-# End

arch/Darwin-gnu-arm64.ssmp

@@ -1,177 +0,0 @@
-#!/bin/bash
-#
-# CP2K Darwin arch file for a serial arm64 binary
-# (https://www.cp2k.org/howto:compile_on_macos)
-#
-# Tested with: GNU 13.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
-#              LIBXC 6.2.2, OpenBLAS 0.3.25, SPGLIB 1.16.2,
-#              LIBGRPP 20231215
-# on an Apple M1 (macOS Sonoma 14.2)
-#
-# Usage: Source this arch file and then run make as instructed.
-#        Ensure the links in /usr/local/bin to the lastest gcc version.
-#
-# Last update: 19.12.2023
-#
-# \
-   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; \
-   [[ -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 ${PWD}/tools/toolchain/install/setup"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-TARGET_CPU     := native
-USE_LIBGRPP    := 20231215
-USE_LIBINT     := 2.6.0
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_SPGLIB     := 1.16.2
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := gcc
-CXX            := g++
-FC             := gfortran
-LD             := gfortran
-AR             := ar -r -s
-
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(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_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)
-
-LIBS           += -ldl -lstdc++
-
-# End

arch/Eiger-gfortran.psmp

@@ -1,137 +0,0 @@
-# === 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__SCALAPACK \
-           -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/FreeBSD-gfortran.psmp

@@ -1,8 +0,0 @@
-CC       = gcc
-FC       = mpifort
-LD       = mpifort
-AR       = ar -r
-DFLAGS   = -D__FFTW3 -D__NO_STATM_ACCESS -D__parallel -D__SCALAPACK
-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

@@ -1,9 +0,0 @@
-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

@@ -1,26 +0,0 @@
-# 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 -D__SCALAPACK
-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

@@ -1,30 +0,0 @@
-# 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 -D__BLACS -D__SCALAPACK
-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

@@ -1,52 +0,0 @@
-# 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 -D__SCALAPACK
-#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

@@ -1,458 +0,0 @@
-#!/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 0.3.25,
-#              FFTW 3.3.10, COSMA 2.6.6,
-#              ELPA 2023.05.001, 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 7.4.3, SPGLIB 1.16.2
-#
-# 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: 19.12.2023
-#
-# \
-   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; \
-   ./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=${this_file##*.} libcp2k"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-SHARED         := no
-TARGET_CPU     := native
-USE_ACC        := no
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_FFTW       := 3.3.10
-USE_HDF5       := 1.14.2
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-USE_LIBTORCH   := 1.12.1
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_LIBXSMM    := 1.17
-USE_OPENBLAS   := 0.3.25
-USE_PLUMED     := 2.9.0
-USE_QUIP       := 0.9.10
-USE_SCALAPACK  := 2.2.1
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-ifeq ($(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=$(TARGET_CPU)
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-DFLAGS         += -D__MAX_CONTR=$(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_hl -lhdf5
-   else
-      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-      LIBS           += $(HDF5_LIB)/libhdf5_hl.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

@@ -1,459 +0,0 @@
-#!/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 0.3.25,
-#              FFTW 3.3.10, COSMA 2.6.6,
-#              ELPA 2023.05.001, 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 7.4.3, SPGLIB 1.16.2
-#
-# 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: 04.10.2023
-#
-# \
-   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; \
-   ./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=${this_file##*.} libcp2k"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-SHARED         := no
-TARGET_CPU     := native
-USE_ACC        := yes
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_FFTW       := 3.3.10
-USE_HDF5       := 1.14.2
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-USE_LIBTORCH   := 1.12.1
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_LIBXSMM    := 1.17
-USE_OPENBLAS   := 0.3.25
-USE_PLUMED     := 2.9.0
-USE_QUIP       := 0.9.10
-USE_SCALAPACK  := 2.2.1
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-ifeq ($(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=$(TARGET_CPU)
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-DFLAGS         += -D__MAX_CONTR=$(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_hl -lhdf5
-   else
-      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-      LIBS           += $(HDF5_LIB)/libhdf5_hl.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

@@ -1,163 +0,0 @@
-#!/bin/bash
-#
-# CP2K (GNU aarch64) arch file for a serial static ARM64 binary
-#
-# Tested with: GNU 12.3.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
-#              LIBXC 6.2.2, OpenBLAS 0.3.25, SPGLIB 1.16.2
-#
-# Usage: Source this arch file and then run make as instructed.
-#
-# Last update: 22.09.2023
-#
-# \
-   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; \
-   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
-   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-cmake=system --with-gcc=system --with-libxsmm=no; \
-   source ./install/setup; \
-   cd ../..; \
-   echo; \
-   echo "Check the output above for error messages and consistency!"; \
-   echo; \
-   echo "If everything is OK, you can build a CP2K production binary with"; \
-   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
-   echo "Further checks are performed, if DO_CHECKS=yes is added."; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-TARGET_CPU     := native
-USE_FFTW       := 3.3.10
-USE_LIBINT     := 2.6.0
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_OPENBLAS   := 0.3.25
-USE_SPGLIB     := 1.16.2
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := gcc
-CXX            := g++
-FC             := gfortran
-LD             := gfortran
-AR             := ar -r
-
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(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_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

@@ -1,387 +0,0 @@
-#!/bin/bash
-#
-# CP2K (GNU aarch64) arch file for Linux clusters
-#
-# Tested with: GNU 12.3.0, MPICH 4.0.3, 
-#              ScaLAPACK 2.2.1, OpenBLAS 0.3.25,
-#              FFTW 3.3.10, HDF5 1.14.2,
-#              LIBINT 2.6.0, LIBXC 6.2.2,
-#              ELPA 2023.05.001, PLUMED 2.9.0,
-#              SPGLIB 1.16.2, LIBVORI 220621,
-#              GSL 2.7, COSMA 2.6.6, SIRIUS 7.4.3
-#
-# Usage: Source this arch file and then run make as instructed.
-#        A full toolchain installation is performed as default.
-#
-# Last update: 04.10.2023
-#
-# \
-   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; \
-   [[ -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 ${PWD}/tools/toolchain/install/setup"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-SHARED         := no
-TARGET_CPU     := native
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_FFTW       := 3.3.10
-USE_HDF5       := 1.14.2
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-#USE_LIBXSMM    := 1.17
-USE_OPENBLAS   := 0.3.25
-USE_PLUMED     := 2.9.0
-USE_QUIP       := 0.9.10
-USE_SCALAPACK  := 2.2.1
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := mpicc
-FC             := mpifort
-LD             := mpifort
-AR             := ar -r
-
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-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_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
-   SPFFT_VER      := $(strip $(SPFFT_VER))
-   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
-   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
-   SPLA_VER       := $(strip $(SPLA_VER))
-   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
-   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
-   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
-   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
-   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_hl -lhdf5
-   else
-      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-      LIBS           += $(HDF5_LIB)/libhdf5_hl.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
-
-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

@@ -1,163 +0,0 @@
-#!/bin/bash
-#
-# CP2K (GNU) arch file for a serial static x86_64 binary
-#
-# Tested with: GNU 13.1.0, FFTW 3.3.10, LIBINT 2.6.0, LIBVORI 220621,
-#              LIBXC 6.2.2, OpenBLAS 0.3.25, SPGLIB 1.16.2
-#
-# Usage: Source this arch file and then run make as instructed.
-#
-# Last update: 22.09.2023
-#
-# \
-   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; \
-   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
-   ./install_cp2k_toolchain.sh -j${maxtasks} --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc; \
-   source ./install/setup; \
-   cd ../..; \
-   echo; \
-   echo "Check the output above for error messages and consistency!"; \
-   echo; \
-   echo "If everything is OK, you can build a CP2K production binary with"; \
-   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
-   echo "Further checks are performed, if DO_CHECKS=yes is added, but this disables static linking."; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-TARGET_CPU     := native
-USE_FFTW       := 3.3.10
-USE_LIBINT     := 2.6.0
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_OPENBLAS   := 0.3.25
-USE_SPGLIB     := 1.16.2
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := gcc
-CXX            := g++
-FC             := gfortran
-LD             := gfortran
-AR             := ar -r
-
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(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_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 -ldl -Wl,--no-whole-archive -lstdc++
-
-# End

arch/Linux-gnu-x86_64.psmp

@@ -1,425 +0,0 @@
-#!/bin/bash
-#
-# CP2K (GNU x86_64) arch file for Linux clusters
-#
-# Tested with: GNU 13.1.0, MPICH 4.0.3 and OpenMPI 4.1.5,
-#              ScaLAPACK 2.2.1, OpenBLAS 0.3.25,
-#              FFTW 3.3.10, ELPA 2023.05.001, HDF5 1.14.2,
-#              LIBINT 2.6.0, LIBXC 6.2.2, PLUMED 2.9.0,
-#              SPGLIB 1.16.2, LIBVORI 220621, GSL 2.7,
-#              COSMA 2.6.6, SIRIUS 7.4.3, LIBTORCH 1.12.1,
-#              LIBGRPP 20231215
-# 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: 15.12.2023
-#
-# \
-   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; \
-   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
-   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
-   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 ${PWD}/tools/toolchain/install/setup"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-SHARED         := no
-TARGET_CPU     := native
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_FFTW       := 3.3.10
-USE_HDF5       := 1.14.2
-USE_LIBGRPP    := 20231215
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-USE_LIBTORCH   := 1.12.1
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_LIBXSMM    := 1.17
-USE_OPENBLAS   := 0.3.25
-USE_PLUMED     := 2.9.0
-USE_QUIP       := 0.9.10
-USE_SCALAPACK  := 2.2.1
-USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := mpicc
-FC             := mpifort
-LD             := mpifort
-AR             := ar -r
-
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-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_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
-   SPFFT_VER      := $(strip $(SPFFT_VER))
-   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
-   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
-   SPLA_VER       := $(strip $(SPLA_VER))
-   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
-   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
-   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
-   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
-   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_hl -lhdf5
-   else
-      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-      LIBS           += $(HDF5_LIB)/libhdf5_hl.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

@@ -1,58 +0,0 @@
-#!/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 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback -xHost
-
-DFLAGS    = -D__FFTW3
-DFLAGS   += -D__MAX_CONTR=4
-DFLAGS   += -D__MKL
-DFLAGS   += -D__parallel
-DFLAGS   += -D__SCALAPACK
-
-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

@@ -1,374 +0,0 @@
-#!/bin/bash
-#
-# CP2K (Intel/MKL x86_64) arch file for Linux clusters
-#
-# Tested with: Intel 22.2 , Intel MPI, Intel MKL,
-#              LIBINT 2.6.0, LIBXC 6.2.2, ELPA 2023.05.001,
-#              PLUMED 2.9.0, SPGLIB 1.16.2, LIBVORI 220621,
-#              GSL 2.7, COSMA 2.6.6, HDF5 1.14.2,
-#              LIBGRPP 20231215
-#
-# 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: 15.12.2023
-#
-# \
-   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; \
-   [[ -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=${target_cpu} --with-intelmpi --with-mkl --with-sirius=no --with-libtorch=no; \
-   source ./install/setup; \
-   cd ../..; \
-   echo; \
-   echo "Check the output above for error messages and consistency!"; \
-   echo; \
-   echo "If everything is OK, you can build a CP2K production binary with"; \
-   echo "   make -j ARCH=${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 ${PWD}/tools/toolchain/install/setup"; \
-   echo; \
-   return
-
-# Set options
-DO_CHECKS      := no
-SHARED         := no
-TARGET_CPU     := native
-USE_COSMA      := 2.6.6
-USE_ELPA       := 2023.05.001
-USE_HDF5       := 1.14.2
-USE_LIBGRPP    := 20231215
-USE_LIBINT     := 2.6.0
-USE_LIBPEXSI   := 1.2.0
-#USE_LIBTORCH   := 1.12.1
-USE_LIBVORI    := 220621
-USE_LIBXC      := 6.2.2
-USE_LIBXSMM    := 1.17
-USE_PLUMED     := 2.9.0
-#USE_SIRIUS     := 7.4.3
-USE_SPGLIB     := 1.16.2
-# Only needed for SIRIUS
-LIBVDWXC_VER   := 0.4.0
-SPFFT_VER      := 1.0.6
-SPLA_VER       := 1.5.5
-# Only needed for LIBPEXSI
-SCOTCH_VER     := 6.0.0
-SUPERLU_VER    := 6.1.0
-
-LMAX           := 5
-MAX_CONTR      := 4
-
-CC             := mpiicc
-FC             := mpiifort
-LD             := mpiifort
-AR             := ar -r
-
-ifeq ($(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
-
-DFLAGS         := -D__parallel
-DFLAGS         += -D__SCALAPACK
-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=$(CP2K_LIB)/exts/dbcsr
-else
-   LDFLAGS        := -static-intel -static_mpi
-endif
-
-# Settings for regression testing
-ifeq ($(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_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
-   SPFFT_VER      := $(strip $(SPFFT_VER))
-   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
-   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
-   SPLA_VER       := $(strip $(SPLA_VER))
-   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
-   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
-   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
-   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
-   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_hl -lhdf5
-   else
-      LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
-      LIBS           += $(HDF5_LIB)/libhdf5_hl.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

@@ -1,89 +0,0 @@
-# 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__SCALAPACK
-#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

@@ -1,20 +0,0 @@
-#
-# 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

@@ -1,22 +0,0 @@
-# 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

@@ -1,11 +0,0 @@
-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

@@ -1,12 +0,0 @@
-# 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

@@ -0,0 +1,457 @@
+&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

@@ -0,0 +1,457 @@
+&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

@@ -0,0 +1,169 @@
+&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

@@ -0,0 +1,169 @@
+&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-512_md.inp

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

benchmarks/CI/H2O-64_md.inp

@@ -0,0 +1,265 @@
+&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

@@ -0,0 +1,265 @@
+&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

@@ -31,7 +31,6 @@
     &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

@@ -31,7 +31,6 @@
     &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

@@ -31,7 +31,6 @@
     &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

@@ -31,7 +31,6 @@
     &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

@@ -31,7 +31,6 @@
     &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/check-release-comparison.py

@@ -92,11 +92,9 @@ 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)
@@ -109,11 +107,9 @@ 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_DM_LS/TiO2.inp

@@ -57,7 +57,7 @@
       ABC 70 70 110
     &END CELL
     &COORD
-@INCLUDE 'TiO2_larger.xyz'
+      @INCLUDE 'TiO2_larger.xyz'
     &END COORD
     &KIND Ti
       BASIS_SET DZVP-MOLOPT-SR-GTH

benchmarks/QS_DM_LS/amorph.inp

@@ -57,7 +57,7 @@
       ABC 53.841801 53.841801 53.841801
     &END CELL
     &COORD
-@INCLUDE 'amorph.xyz'
+      @INCLUDE 'amorph.xyz'
     &END COORD
     &KIND Ti
       BASIS_SET DZVP-MOLOPT-SR-GTH

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

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

benchmarks/QS_diag/nm211_elpa_bench.inp

@@ -42,10 +42,10 @@
     TYPE MINIMIZATION
     &BFGS
       #     TRUST_RADIUS 0.05
-@if ${HESSIAN} == 1
+      @IF ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-@endif
+      @ENDIF
     &END BFGS
   &END GEO_OPT
   &PRINT
@@ -129,7 +129,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -146,9 +146,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if ${CUBE} == 1
+      @IF ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -167,14 +167,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -195,7 +195,7 @@
           LIST 9 17 57
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -239,7 +239,7 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
@@ -247,4 +247,4 @@
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF

benchmarks/QS_diag/nm211_pbed3_bench.inp

@@ -50,10 +50,10 @@
     TYPE MINIMIZATION
     &BFGS
       #     TRUST_RADIUS 0.05
-@if ${HESSIAN} == 1
+      @IF ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-@endif
+      @ENDIF
     &END BFGS
   &END GEO_OPT
   &PRINT
@@ -120,15 +120,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -140,7 +140,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -151,7 +151,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -168,9 +168,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -189,14 +189,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -216,7 +216,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -260,7 +260,7 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
@@ -268,4 +268,4 @@
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF

benchmarks/QS_diag/nm221_pbed3_bench.inp

@@ -78,15 +78,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -98,7 +98,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -109,7 +109,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -126,9 +126,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -147,14 +147,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -174,7 +174,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -218,7 +218,7 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
@@ -226,4 +226,4 @@
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF

benchmarks/QS_diag/nm321_pbed3_bench.inp

@@ -79,15 +79,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -99,7 +99,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -110,7 +110,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -127,9 +127,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -148,14 +148,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -175,7 +175,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -219,7 +219,7 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
@@ -227,4 +227,4 @@
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF

benchmarks/QS_diag/nm_pbed3_bench.inp

@@ -50,10 +50,10 @@
     TYPE MINIMIZATION
     &BFGS
       #     TRUST_RADIUS 0.05
-@if ${HESSIAN} == 1
+      @IF ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-@endif
+      @ENDIF
     &END BFGS
   &END GEO_OPT
   &PRINT
@@ -120,15 +120,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -140,7 +140,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -151,7 +151,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -168,9 +168,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -189,14 +189,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -216,7 +216,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -260,7 +260,7 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
@@ -268,4 +268,4 @@
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF

benchmarks/QS_diag/nm_pbed3_gop.inp

@@ -46,10 +46,10 @@
     TYPE MINIMIZATION
     &BFGS
       #     TRUST_RADIUS 0.05
-@if ${HESSIAN} == 1
+      @IF ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-@endif
+      @ENDIF
     &END BFGS
   &END GEO_OPT
   &PRINT
@@ -116,15 +116,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -136,7 +136,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -147,7 +147,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -164,12 +164,12 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &TOT_DENSITY_CUBE
         ADD_LAST NUMERIC
         &EACH
@@ -185,14 +185,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -213,7 +213,7 @@
           LIST 9
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -257,7 +257,7 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
@@ -265,4 +265,4 @@
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF

benchmarks/QS_low_scaling_GW/GW.inp

@@ -27,7 +27,6 @@
       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_pao_ml_tio2/pao_ml_tio2.inp

@@ -100,8 +100,8 @@
           PRIOR MEAN
           TOLERANCE 1000.0
           &TRAINING_SET
-            ./test-1_0.pao
-            ./test2-1_0.pao
+            test-1_0.pao
+            test2-1_0.pao
           &END TRAINING_SET
         &END MACHINE_LEARNING
         &PRINT
@@ -144,7 +144,7 @@
       MULTIPLE_UNIT_CELL 1 1 1
     &END CELL
     &COORD
-@INCLUDE 'tio2_in_acn.xyz'
+      @INCLUDE 'tio2_in_acn.xyz'
     &END COORD
     &KIND HC
       BASIS_SET DZVP-MOLOPT-GTH

benchmarks/QS_reference/README.txt

@@ -13,5 +13,6 @@ 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

@@ -0,0 +1,75 @@
+&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

@@ -0,0 +1,189 @@
+ 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_rubri/rubredoxin_b3lyp.inp

@@ -38,11 +38,11 @@
       &END PRINT
     &END SCF
     &XC
-@IF 0
+      @IF 0
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
-@ENDIF
-@IF 1
+      @ENDIF
+      @IF 1
       &XC_FUNCTIONAL
         &BECKE88
           SCALE_X 0.72
@@ -75,7 +75,7 @@
           SCREEN_ON_INITIAL_P TRUE
         &END SCREENING
       &END HF
-@ENDIF
+      @ENDIF
     &END XC
   &END DFT
   &SUBSYS

benchmarks/QS_rubri/rubredoxin_gga.inp

@@ -39,11 +39,11 @@
       &END PRINT
     &END SCF
     &XC
-@IF 1
+      @IF 1
       &XC_FUNCTIONAL BLYP
       &END XC_FUNCTIONAL
-@ENDIF
-@IF 0
+      @ENDIF
+      @IF 0
       &XC_FUNCTIONAL
         &BECKE88
           SCALE_X 0.72
@@ -76,7 +76,7 @@
           SCREEN_ON_INITIAL_P TRUE
         &END SCREENING
       &END HF
-@ENDIF
+      @ENDIF
     &END XC
   &END DFT
   &SUBSYS

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

@@ -2,8 +2,6 @@
   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

@@ -2,8 +2,6 @@
   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 ../../../exe/local/cp2k.popt"
+command="mpirun -np $ranks ../../../install/bin/cp2k.popt"
 # iterations used for testing (best value retained for benchmark result)
 maxiter=3
 

benchmarks/QS_stmv/stmv_xtb.inp

@@ -74,7 +74,7 @@
     ! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well.
     !
     &COORD
-@INCLUDE 'coord_mol'
+      @INCLUDE 'coord_mol'
     &END COORD
     ! &TOPOLOGY
     !   CONN_FILE ./stmv.psf

ci/cscs_daint_spack_psmp.yaml

@@ -0,0 +1,151 @@
+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

@@ -0,0 +1,151 @@
+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

@@ -0,0 +1,197 @@
+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

@@ -0,0 +1,103 @@
+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

@@ -0,0 +1,65 @@
+# 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

@@ -0,0 +1,59 @@
+# 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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/CheckFortranSourceRuns.cmake

@@ -1,189 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   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

@@ -1,12 +1,13 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-set(CP2K_C_COMPILER_LIST "GNU;Intel;NAG;Cray;PGI;Clang;AppleClang")
-set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;NAG;Cray;PGI")
+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")
 
 if(NOT CMAKE_C_COMPILER_ID IN_LIST CP2K_C_COMPILER_LIST)
   message(
@@ -31,27 +32,154 @@ if(NOT CMAKE_Fortran_COMPILER_ID IN_LIST CP2K_Fortran_COMPILER_LIST)
           "-- CMAKE_Fortran_COMPILER full path: ${CMAKE_Fortran_COMPILER}\n")
 endif()
 
-# OpenACC support with CCE is EOL: causes
-# https://github.com/cp2k/dbcsr/issues/261 eventually check compiler version
-# (similar to -h system_alloc)
+# ================================ GNU Compilers ===============================
+
+# Baseline
 add_compile_options(
-  "$<$<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:${CMAKE_Fortran_COMPILER_VERSION},11>>:-fallow-argument-mismatch>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free -stand=f18 -fpp -heap-arrays>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,PGI>:-Mfreeform -Mextend -Mallocatable=03>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,NAG>:-f2008 -free -Warn=reallocation -Warn=subnormal>"
-  "$<$<COMPILE_LANG_AND_ID:C,Cray>:-hnoacc -h nomessage=1234>"
-  "$<$<COMPILE_LANG_AND_ID:Fortran,Cray>:-f free -M3105 -ME7212  -hnoacc -M1234>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-std=f2008;-ffree-form;-fimplicit-none>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:-g;-fno-omit-frame-pointer;-fbacktrace>"
+  "$<$<COMPILE_LANG_AND_ID:Fortran,GNU>:$<$<VERSION_GREATER:$<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>"
 )
 
+# -- 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;-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,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>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-O2;-G2>"
-  "$<$<AND:$<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>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-gline>")
+add_compile_options(
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O3;-g>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Cray>>:-O3>"
   "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,NAG>>:-gline>"
@@ -60,31 +188,27 @@ add_compile_options(
   "$<$<NOT:$<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,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: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: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>")
 
-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>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O0;-g;--coverage;-Wall>"
-  )
+# =================================== Tweaks ===================================
+# Workaround https://gitlab.kitware.com/cmake/cmake/-/issues/27231
+if(TARGET MPI::MPI_Fortran)
+  get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
+  set_target_properties(
+    MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
+                                "$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
+  unset(opts)
 endif()
 
 if(CMAKE_C_COMPILER_ID STREQUAL "AppleClang")
@@ -108,3 +232,10 @@ 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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!

cmake/GenerateCp2kBuildInfo.cmake

@@ -0,0 +1,44 @@
+#!-------------------------------------------------------------------------------------------------!
+#!   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

@@ -1,30 +0,0 @@
-#!-------------------------------------------------------------------------------------------------!
-#!   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

@@ -1,128 +1,217 @@
 #!-------------------------------------------------------------------------------------------------!
 #!   CP2K: A general program to perform molecular dynamics simulations                             !
-#!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
 
-cmake_minimum_required(VERSION 3.22)
+if(CMAKE_VERSION VERSION_LESS "3.24")
+  message(FATAL_ERROR "CP2K requires CMake 3.24 or newer.")
+endif()
+
 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)
 
-  # define lapack and blas TARGETS
-
-  if(@CP2K_USE_MPI@)
+  set(CP2K_USE_MPI @CP2K_USE_MPI@)
+  if(CP2K_USE_MPI)
+    find_dependency(MPI REQUIRED)
     find_dependency(SCALAPACK REQUIRED)
   endif()
   unset(CP2K_CONFIG_PACKAGE)
 
   set(cp2k_VERSION @cp2k_VERSION@)
 
-  find_dependency(DBCSR 2.5 REQUIRED)
+  find_dependency(DBCSR 2.8 REQUIRED)
 
-  if(@CP2K_USE_LIBXSMM@)
-    find_dependency(LibXSMM 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()
   endif()
 
-  if(@CP2K_USE_HIP@)
-    # Find hip
+  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
     find_dependency(hipfft REQUIRED IMPORTED CONFIG)
     find_dependency(hipblas REQUIRED IMPORTED CONFIG)
   endif()
 
-  if(@CP2K_USE_CUDA@)
+  set(CP2K_USE_CUDA @CP2K_USE_CUDA@)
+  if(CP2K_USE_CUDA)
     find_dependency(CUDAToolkit REQUIRED)
   endif()
-  if(@CP2K_USE_ELPA@)
+  set(CP2K_USE_ELPA @CP2K_USE_ELPA@)
+  if(CP2K_USE_ELPA)
     find_dependency(Elpa REQUIRED)
   endif()
 
-  if(@CP2K_USE_DLAF@)
-    find_dependency(DLAF REQUIRED)
+  set(CP2K_USE_DLAF @CP2K_USE_DLAF@)
+  if(CP2K_USE_DLAF)
+    find_dependency(DLAFFortran 0.4.0 REQUIRED)
   endif()
 
-  if(@CP2K_USE_LIBXC@)
-    find_dependency(LibXC 6 REQUIRED EXACT)
+  set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@)
+  if(CP2K_USE_LIBXC)
+    find_dependency(Libxc 7 REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_COSMA@)
+  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)
     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()
 
-  if(@CP2K_USE_MPI@)
-    find_dependency(MPI REQUIRED)
-  endif()
-
-  if(@CP2K_USE_FFTW3_@)
+  set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@)
+  if(CP2K_USE_FFTW3)
     find_dependency(Fftw REQUIRED)
   endif()
-  # QUIP
-  if(@CP2K_USE_QUIP@)
-    find_dependency(Quip REQUIRED)
-  endif()
 
-  # libint
-
-  if(@CP2K_USE_LIBINT2@)
+  set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@)
+  if(CP2K_USE_LIBINT2)
     find_dependency(Libint2 REQUIRED)
   endif()
 
-  # spglib
-
-  if(@CP2K_USE_SPGLIB@)
-    find_dependency(LibSPG REQUIRED)
+  set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@)
+  if(CP2K_USE_LIBFCI)
+    find_dependency(libfci REQUIRED)
   endif()
 
-  if(@CP2K_USE_SPLA@)
-    find_dependency(SPLA REQUIRED)
+  set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@)
+  if(CP2K_USE_SPGLIB)
+    find_dependency(Spglib REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_SIRIUS@)
-    find_dependency(sirius REQUIRED)
+  set(CP2K_USE_SPLA @CP2K_USE_SPLA@)
+  if(CP2K_USE_SPLA)
+    find_dependency(SPLA REQUIRED CONFIG)
   endif()
 
-  if(@CP2K_USE_SUPERLU@)
-    find_dependency(SuperLU REQUIRED)
+  set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@)
+  if(CP2K_USE_SIRIUS)
+    find_dependency(sirius 7.7.0 REQUIRED)
   endif()
 
-  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@)
+  set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@)
+  if(CP2K_USE_PLUMED)
     find_dependency(Plumed REQUIRED)
   endif()
 
-  if(@CP2K_USE_LIBTORCH@)
+  set(CP2K_USE_LIBTORCH @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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -20,25 +20,10 @@ else()
   message(STATUS "FYPP preprocessor found.")
 endif()
 
-if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-   AND (CMAKE_GENERATOR STREQUAL "Ninja")
-   AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
+# https://gitlab.kitware.com/cmake/cmake/issues/18188
+if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") 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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 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 Armpl::armpl)
+if(NOT TARGET cp2k::BLAS::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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 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(FFTW3 "cblas.h atlas/cblas.h")
+cp2k_include_dirs(ATLAS "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 AND NOT TARGET CP2K_ATLAS::atlas)
+if(CP2K_ATLAS_FOUND)
   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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -9,13 +9,6 @@
 #
 # 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
@@ -34,8 +27,6 @@ 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)
@@ -46,8 +37,16 @@ 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
-      "sequential"
+      "${_cp2k_blas_threading_default}"
       CACHE STRING "threaded blas library")
   set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS
                                                   ${CP2K_BLAS_THREAD_LIST})
@@ -95,7 +94,7 @@ if(NOT CP2K_CONFIG_PACKAGE)
                                              CP2K_BLAS_LINK_LIBRARIES)
       message(
         FATAL_ERROR
-          "Setting CP2K_BLAS_VENDOR=CUSTOM imply setting CP2K_BLAS_LINK_LIBRARIES\n and CP2K_LAPACK_LINK_LIBRARIES to the right libraries. See the README_cmake.md for more details"
+          "Setting CP2K_BLAS_VENDOR=CUSTOM imply setting CP2K_BLAS_LINK_LIBRARIES\n and CP2K_LAPACK_LINK_LIBRARIES to the right libraries."
       )
     endif()
 
@@ -125,12 +124,16 @@ 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(
-  Blas REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
+  ${CMAKE_FIND_PACKAGE_NAME} 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)
@@ -139,6 +142,17 @@ 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
@@ -149,3 +163,4 @@ 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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 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(CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
+  list(APPEND 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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -12,16 +12,20 @@
 include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
-cp2k_set_default_paths(LIBCAL "Cal")
+cp2k_set_default_paths(CAL "Cal")
 
-cp2k_find_libraries(LIBCAL "cal")
-cp2k_include_dirs(LIBCAL "cal.h")
+cp2k_find_libraries(CAL "cal")
+cp2k_include_dirs(CAL "cal.h")
 
 find_package_handle_standard_args(Cal DEFAULT_MSG CP2K_CAL_LINK_LIBRARIES
                                   CP2K_CAL_INCLUDE_DIRS)
 
-if(CP2K_LIBCAL_FOUND AND not TARGET cp2k::CAL::cal)
-  add_library(cp2k::CAL INTERFACE IMPORTED)
+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)
   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 2000-2024 CP2K developers group <https://cp2k.org>                                  !
+#!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                  !
 #!                                                                                                 !
 #!   SPDX-License-Identifier: GPL-2.0-or-later                                                     !
 #!-------------------------------------------------------------------------------------------------!
@@ -12,21 +12,65 @@
 include(FindPackageHandleStandardArgs)
 include(cp2k_utils)
 
-find_package(Cal Required)
+find_package(ucc REQUIRED)
+
+# First, find CuSolverMP library and headers
 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(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
+if(NOT CP2K_CUSOLVER_MP_FOUND)
+  message(FATAL_ERROR "CuSolverMP requested, but not found")
+endif()
+
+if(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
-               "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};cp2k::CAL::cal")
+               "${CP2K_CUSOLVER_MP_LINK_LIBRARIES};${_comm_lib};cp2k::UCC::ucc")
   set_target_properties(
     cp2k::CUSOLVER_MP::cusolver_mp
     PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}")

cmake/modules/FindElpa.cmake

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