Toolchain: Replace "scripts/generate_cmake_options.sh" with "build_cp2k.sh" (#5080)

Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>

INSTALL.md

@@ -70,6 +70,19 @@ a range of devices). If you wish to build with GPU support, please see the
      --with-fftw=system  --enable-hip
 ```
 
+- Build and install CP2K with prepared toolchain environment:
+
+```shell
+./build_cp2k.sh
+```
+
+It is also available to make installed program and dependencies outside the source tree:
+
+```shell
+./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain
+./build_cp2k.sh --prefix /opt/cp2k
+```
+
 ## 3. Compile
 
 This section has been moved to the

docs/getting-started/build-from-source.md

@@ -3,14 +3,23 @@
 CP2K uses the [CMake](https://cmake.org) build system, which detects dependencies and controls the
 compilation process. The dependencies have to be installed in advance.
 
-Currently, CP2K offers two convenient ways for building CP2K from source with its dependencies. One
+Currently, CP2K offers two convenient ways for building CP2K from source with its dependencies:
-is to use the classic toolchain scripts to customize and install the required dependencies in a
-single step, thereby preparing the environment for compiling CP2K.
 
-A more modern and automated approach is via the `make_cp2k.sh` script, which leverages
+- The toolchain scripts, which customize and install the required dependencies in a single step,
-[Spack](https://spack.readthedocs.io) to install the dependencies and subsequently build CP2K. The
+  thereby preparing the environment for compiling CP2K. Run `install_cp2k_toolchain.sh` under
-latter approach is only available for the current [CP2K master branch](https://github.com/cp2k/cp2k)
+  `cp2k/tools/toolchain` to perform the toolchain steps; for detailed information, see
-and CP2K release versions `2026.02` and newer.
+  <https://github.com/cp2k/cp2k/blob/master/tools/toolchain/README.md>. After building toolchain,
+  you can use `build_cp2k.sh` to build and install CP2K with prepared toolchain environment.
+- The `make_cp2k.sh` script, a more modern and automated approach which leverages
+  [Spack](https://spack.readthedocs.io) to install the dependencies and subsequently build CP2K.
+
+```{note}
+- The toolchain does not cover all optional dependencies due to their complicated dependencies
+  requirements, such as DLA-Future. SIRIUS with complete support (including DFT-D4 and NLCG) is
+  also unavailable via toolchain due to the same reason.
+- The latter approach with Spack is only available for the current
+[CP2K master branch](https://github.com/cp2k/cp2k) and CP2K release versions `2026.02` and newer.
+```
 
 ## make_cp2k.sh
 
@@ -105,8 +114,8 @@ Features: cray_pm_accel_energy | cusolver_mp | dbm_gpu | elpa_gpu | grid_gpu | p
 
 </details>
 
-The first run will take longer as it will build all CP2K dependencies with Spack. The Spack
+The first run will take longer as it will build all requested CP2K dependencies with Spack. The
-installation is kept fully local in the subfolder `cp2k/spack` which corresponds to the
+Spack installation is kept fully local in the subfolder `cp2k/spack` which corresponds to the
 `tools/toolchain/install` folder created by the CP2K toolchain.
 
 Subsequent runs of the `make_cp2k.sh` script will use the software stack from that `cp2k/spack`

docs/getting-started/distributions.md

@@ -2,6 +2,12 @@
 
 The easiest way to get started with CP2K is to install it from a distribution.
 
+```{note}
+The pre-compiled package from distributions may not performs as well as package
+built from source, as it usually adopts a conservative compilation strategy to
+ensure broad compatibility.
+```
+
 ## Arch
 
 ```shell

tools/docker/Dockerfile.build_hip_rocm_Mi100

@@ -38,7 +38,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -46,8 +45,7 @@ RUN ./install_cp2k_toolchain.sh \
     --enable-hip=yes \
     --gpu-ver=Mi100 \
     --with-dbcsr \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.build_hip_rocm_Mi50

@@ -38,7 +38,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -46,8 +45,7 @@ RUN ./install_cp2k_toolchain.sh \
     --enable-hip=yes \
     --gpu-ver=Mi50 \
     --with-dbcsr \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_aiida

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_arm64-psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -28,8 +27,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-gcc=system \
     --with-libtorch=no \
     --with-deepmd=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_asan-psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_ase

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_conventions

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_coverage

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_cuda_A100

@@ -31,7 +31,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -39,8 +38,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-cuda=yes \
     --gpu-ver=A100 \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_cuda_P100

@@ -31,7 +31,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -39,8 +38,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-cuda=yes \
     --gpu-ver=P100 \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_cuda_V100

@@ -31,7 +31,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -39,8 +38,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-cuda=yes \
     --gpu-ver=V100 \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_fedora-psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc10

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc11

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc12

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc13

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc14

@@ -51,7 +51,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -67,8 +66,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc15

@@ -51,7 +51,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -67,8 +66,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc8

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gcc9

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_generic_psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -27,8 +26,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-dbcsr \
     --with-gcc=system \
     --target-cpu=generic \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_gromacs

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_i-pi

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_intel-ifort-psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -29,8 +28,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_intel-ifort-ssmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -29,8 +28,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_intel-ifx-psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -29,8 +28,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_intel-ifx-ssmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -29,8 +28,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_manual

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_minimal

@@ -47,7 +47,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -63,8 +62,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libxsmm=no \
     --with-spglib=no \
     --with-libvori=no \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_openmpi-psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=openmpi \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_pdbg

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_performance

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_performance_cuda_A100

@@ -31,7 +31,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -39,8 +38,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-cuda=yes \
     --gpu-ver=A100 \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_performance_cuda_P100

@@ -31,7 +31,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -39,8 +38,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-cuda=yes \
     --gpu-ver=P100 \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_performance_cuda_V100

@@ -31,7 +31,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -39,8 +38,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-cuda=yes \
     --gpu-ver=V100 \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_phonopy

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_psmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_psmp_4ranks

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_sdbg

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/Dockerfile.test_ssmp

@@ -18,7 +18,6 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
@@ -26,8 +25,7 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=no \
     --with-dbcsr \
     --with-gcc=system \
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/docker/generate_dockerfiles.py

@@ -654,13 +654,11 @@ COPY ./tools/toolchain/scripts/VERSION \
      ./tools/toolchain/scripts/common_vars.sh \
      ./tools/toolchain/scripts/signal_trap.sh \
      ./tools/toolchain/scripts/get_openblas_arch.sh \
-     ./tools/toolchain/scripts/generate_cmake_options.sh \
      ./scripts/
 COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
 {install_args_str}
-    --dry-run \
+    --dry-run
-    --list-cmake-options=no
 
 # Dry-run leaves behind config files for the followup install scripts.
 # This breaks up the lengthy installation into smaller build steps.

tools/toolchain/README.md

@@ -62,8 +62,7 @@ this behavior using `-j N` option, where `N` specifies the number of processors
 
 ### The script failed at a tarball downloading stage
 
-Try run again with `--no-check-certificate` option. See the help section for this option for
+Simply try run again. The toolchain scripts will delete the broken tarball and re-download.
-details.
 
 ### I've used `--with-XYZ=system` but the XYZ library cannot be found
 

tools/toolchain/build_cp2k.sh

@@ -0,0 +1,282 @@
+#!/bin/bash -e
+
+# shellcheck disable=all
+
+[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
+SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
+
+TOOLCHAIN_ROOTDIR="${PWD}"
+# Exit this script if it is not called from the ./tools/toolchain directory
+if [ "${TOOLCHAIN_ROOTDIR}" != "${SCRIPT_DIR}" ]; then
+  cat << EOF
+ERROR: Incorrect execution location.
+The absolute path of the build_cp2k.sh script is at:
+  ${SCRIPT_DIR}
+Actual working directory where it is currently called:
+  ${TOOLCHAIN_ROOTDIR}
+Please enter the absolute path above before executing the build_cp2k.sh script
+so that subsequent scripts can be found and files can be placed correctly.
+EOF
+  exit 1
+fi
+TOOLCHAIN_SCRIPTS_DIR="${TOOLCHAIN_ROOTDIR}/scripts"
+source "${TOOLCHAIN_ROOTDIR}/toolchain_settings"
+source "${TOOLCHAIN_SCRIPTS_DIR}/tool_kit.sh"
+
+# ====================== Parameter parsing ======================
+CP2K_ROOT=$(cd "${TOOLCHAIN_ROOTDIR}/../.." && pwd)
+CMAKE_INSTALL_PREFIX=${CP2K_ROOT}/install
+CLEAN_BUILD="__FALSE__"
+BUILD_JOBS="$(get_nprocs)"
+BUILD_SHARED_LIBS="ON"
+DRY_RUN="__FALSE__"
+
+show_help() {
+  cat << EOF
+Usage: $(basename "$0") [OPTIONS]
+
+Generate CMake options from the toolchain configuration and build CP2K.
+
+Options:
+  -h, --help            Show this help message and exit
+  -j N, -jN             Number of parallel build jobs
+  --prefix              Set CMAKE_INSTALL_PREFIX (default is ${CP2K_ROOT}/install)
+  --dry-run             Show generated CMake options only and then exit
+  --clean               Remove the build directory before configuring, which means
+                        rebuilding CP2K entirely
+  --build-static        Set -DBUILD_SHARED_LIBS=OFF (default is ON)
+EOF
+}
+
+while [ $# -ge 1 ]; do
+  case "$1" in
+    --dry-run)
+      DRY_RUN="__TRUE__"
+      ;;
+    --clean)
+      CLEAN_BUILD="__TRUE__"
+      ;;
+    -j)
+      BUILD_JOBS="$2"
+      shift
+      ;;
+    -j[0-9]*)
+      BUILD_JOBS="${1#-j}"
+      ;;
+    --prefix)
+      if [[ "${2}" != /* ]]; then
+        report_error "The path for --prefix must be an absolute path."
+        exit 1
+      fi
+      CMAKE_INSTALL_PREFIX="${2}"
+      shift
+      ;;
+    --build-static)
+      BUILD_SHARED_LIBS="OFF"
+      ;;
+    -h | --help)
+      show_help
+      exit 0
+      ;;
+    *)
+      echo "ERROR: Unknown option: $1"
+      show_help
+      exit 1
+      ;;
+  esac
+  shift
+done
+
+# ====================== Pre-checks ======================
+# Require complete source tree
+# A minimum working environment for this script should be as follows (assuming out-of-tree build not required):
+# cp2k                                  <- variable ${CP2K_ROOT}; CMake option -S
+# ├── CMakeLists.txt                    <- file to be parsed for generating cmake options
+# ├── cmake                             <- directory containing CMake files
+# ├── data                              <- CP2K data directory; CMake option -DCP2K_DATA_DIR\
+# ├── build                             <- to-be-created; CMake option -B
+# ├── install                           <- to-be-created; CMake option -DCMAKE_INSTALL_PREFIX
+# ├── src                               <- CP2K source code directory
+# └── tools
+#     └── toolchain                     <- working directory; variable ${TOOLCHAIN_ROOTDIR}
+#         ├── build_cp2k.sh             <- this script
+#         ├── install_cp2k_toolchain.sh <- script being executed before calling this script
+#         ├── scripts                   <- directory with toolchain scripts; ${TOOLCHAIN_SCRIPTS_DIR}
+#         │   └── tool_kit.sh
+#         └── install                   <- directory with installed dependencies; ${TOOLCHAIN_INSTALL_DIR}
+#             ├── setup                 <- * file to be used for building CP2K
+#             ├── toolchain.conf        <- * file to be parsed for generating cmake options
+#             └── toolchain.env         <- * file to be parsed for generating cmake options (MPI_F08)
+#
+if [ -d "${CP2K_ROOT}/src" ]; then
+  echo "Root directory of CP2K with source code is found as ${CP2K_ROOT}"
+  echo "(path is exported to variable \${CP2K_ROOT})."
+else
+  report_error ${LINENO} "\${CP2K_ROOT} does not have subdirectory src."
+  exit 1
+fi
+if [ -f "${CP2K_ROOT}/CMakeLists.txt" ] && [ -r "${CP2K_ROOT}/CMakeLists.txt" ]; then
+  echo "\${CP2K_ROOT}/CMakeLists.txt exists; will be parsed for CMake options."
+else
+  report_error ${LINENO} "\${CP2K_ROOT}/CMakeLists.txt cannot be found or read."
+  exit 1
+fi
+if [ -d "${CP2K_ROOT}/data" ]; then
+  echo "Data directory ${CP2K_ROOT}/data is found."
+else
+  report_error ${LINENO} "Data directory \${CP2K_ROOT}/data cannot be found."
+  exit 1
+fi
+
+# Require finished toolchain
+if [ ! -f "${TOOLCHAIN_INSTALL_DIR}/setup" ]; then
+  echo "Error: Toolchain is not installed. Please run ./install_cp2k_toolchain.sh first."
+  exit 1
+fi
+
+# Disallow combination of installing toolchain outside the source tree and CP2K under the source tree
+if [ "${TOOLCHAIN_INSTALL_DIR}" != "${TOOLCHAIN_ROOTDIR}"/install ] &&
+  [[ ${CMAKE_INSTALL_PREFIX} == ${CP2K_ROOT}/* ]]; then
+  echo
+  cat << EOF
+ERROR: You toolchain installation is outside the source tree but the install
+prefix of CP2K is under the source tree, which is disallowed by this script.
+The script will now abort; please manually set "--prefix" to a proper path.
+EOF
+  exit 1
+fi
+
+# Load toolchain environment (required for with_xxx variables)
+source "${TOOLCHAIN_INSTALL_DIR}/setup"
+source "${TOOLCHAIN_INSTALL_DIR}/toolchain.conf"
+
+printf "========================== %s =========================\n" \
+  "Generating CMake options from toolchain"
+
+# Generate cmake options for compiling cp2k
+CMAKE_OPTIONS="-DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS}"
+if [[ ${CMAKE_INSTALL_PREFIX} == ${CP2K_ROOT}/* ]]; then
+  CMAKE_OPTIONS+=" -DCP2K_DATA_DIR=${CP2K_ROOT}/data"
+fi
+if [ -n "$(grep -- "--install-all" "${TOOLCHAIN_INSTALL_DIR}/setup")" ]; then
+  CMAKE_OPTIONS+=" -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF"
+  for toolchain_option in $(grep -i "dontuse" "${TOOLCHAIN_INSTALL_DIR}/toolchain.conf" |
+    grep -Evi "gcc|amd|intel" | cut -d'_' -f2 | cut -d'=' -f1); do
+    var_name="with_${toolchain_option}"
+    if [ "${!var_name}" != "__DONTUSE__" ]; then
+      ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' "${CP2K_ROOT}/CMakeLists.txt" |
+        grep -i "${toolchain_option}" | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
+      # Use "if-then" below can avoid generating empty "-D=OFF" options
+      if [ -n "${ADDED_CMAKE_OPTION}" ]; then
+        CMAKE_OPTIONS+=" -D${ADDED_CMAKE_OPTION}=OFF"
+      fi
+    fi
+  done
+else
+  # If MPI is used, set "CP2K_USE_MPI" to "ON"
+  if [ "${mpi_mode}" != "no" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_MPI=ON -DCP2K_USE_MPI_F08=ON"
+  fi
+  # Some options that should be specially considered:
+  # Intel MKL includes FFTW
+  if [ "${with_fftw}" != "__DONTUSE__" ] || [ "${MATH_MODE}" = "mkl" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_FFTW3=ON"
+  fi
+  # Mimic-MCL (MiMiC Communication Library)
+  if [ "${with_mcl}" != "__DONTUSE__" ]; then
+    CMAKE_OPTIONS+=" -DCP2K_USE_MIMIC=ON"
+  fi
+  # Detect if any other dependencies is used and add the proper cmake option
+  # Since "pugixml" and "gsl" are not mentioned in CMakeLists.txt, they will not be considered.
+  for toolchain_option in $(grep "with" "${TOOLCHAIN_INSTALL_DIR}"/toolchain.conf |
+    grep -Evi "dontuse|gcc|amd|intel|cmake|fftw|mkl|dbcsr" | cut -d'_' -f2 | cut -d'=' -f1); do
+    var_name="with_${toolchain_option}"
+    if [ "${!var_name}" != "__DONTUSE__" ]; then
+      ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' "${CP2K_ROOT}/CMakeLists.txt" |
+        grep -i "${toolchain_option}" | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
+      # Use "if-then" below can avoid generating empty "-D=ON" options
+      if [ -n "${ADDED_CMAKE_OPTION}" ]; then
+        CMAKE_OPTIONS+=" -D${ADDED_CMAKE_OPTION}=ON"
+      fi
+    fi
+  done
+fi
+# If GPU acceleration is used, add the option about GPU acceleration
+if [ "${enable_cuda}" = "__TRUE__" ]; then
+  CMAKE_OPTIONS+=" -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=${gpu_ver}"
+elif [ "${enable_hip}" = "__TRUE__" ]; then
+  CMAKE_OPTIONS+=" -DCP2K_USE_ACCEL=HIP -DCP2K_WITH_GPU=${gpu_ver}"
+elif [ "${enable_opencl}" = "__TRUE__" ]; then
+  CMAKE_OPTIONS+=" -DCP2K_USE_ACCEL=OPENCL"
+fi
+
+# Set build directory
+BUILD_DIR="${CP2K_ROOT}/build"
+
+# Show CMake options
+echo "Generated CMake flags:"
+for flag in ${CMAKE_OPTIONS}; do
+  echo "   ${flag}"
+done
+
+if [ "${DRY_RUN}" != "__TRUE__" ]; then
+  # ====================== Optional clean ======================
+  if [ "${CLEAN_BUILD}" = "__TRUE__" ] && [ -d "${BUILD_DIR}" ]; then
+    echo "Removing existing build directory: ${BUILD_DIR}"
+    rm -rf "${BUILD_DIR}"
+  fi
+
+  mkdir -p "${BUILD_DIR}"
+
+  # ====================== Configure ======================
+  echo "================== CMake configuration ==================="
+  echo "Source dir : ${CP2K_ROOT}"
+  echo "Build  dir : ${BUILD_DIR}"
+  echo "Install dir: ${CMAKE_INSTALL_PREFIX}"
+  echo "Shared libs: ${BUILD_SHARED_LIBS}"
+
+  echo -n "Configuring ... "
+  cmake -S "${CP2K_ROOT}" -B "${BUILD_DIR}" ${CMAKE_OPTIONS} > cmake.log 2>&1 || tail_excerpt cmake.log
+  echo "done."
+  echo "=========================================================="
+
+  # ====================== Build ======================
+  echo "==================== Building CP2K ======================="
+  echo "Parallel jobs: ${BUILD_JOBS}"
+
+  echo -n "Building CP2K ... "
+  cmake --build "${BUILD_DIR}" --target install -j "${BUILD_JOBS}" > build.log 2>&1 || tail_excerpt build.log
+  echo "done."
+  echo "=========================================================="
+
+  # Export variable for CMake options to cp2k_env file
+  cat << EOF > "${CMAKE_INSTALL_PREFIX}/cp2k_env"
+#!/bin/bash
+export CP2K_ROOT="${CP2K_ROOT}"
+source ${TOOLCHAIN_INSTALL_DIR}/setup
+prepend_path PATH "${CP2K_ROOT}/install/bin"
+prepend_path LD_LIBRARY_PATH "${CP2K_ROOT}/install/lib"
+prepend_path PKG_CONFIG_PATH "${CP2K_ROOT}/install/lib/pkgconfig"
+EOF
+  cat << EOF
+Done! Installed binaries are now available in: ${CP2K_ROOT}/install/bin
+
+It's suggested to run regtests after installation:
+  ${CP2K_ROOT}/tests/do_regtest.py ${CMAKE_INSTALL_PREFIX}/bin psmp
+Run \`${CP2K_ROOT}/tests/do_regtest.py --help\` for help message.
+
+Please always source this script to load CP2K environment before running CP2K:
+  source ${CMAKE_INSTALL_PREFIX}/cp2k_env
+
+If you want to clean the build cache (except cached CMake files) after
+installation, run:
+  cmake --build "${BUILD_DIR}" --target clean
+EOF
+else
+  cat << EOF
+Since you run this script with \"--dry-run\", it now exits.
+To build CP2K, drop off this flag and re-run this script.
+EOF
+fi
+
+#EOF

tools/toolchain/install_cp2k_toolchain.sh

@@ -1,8 +1,9 @@
 #!/bin/bash -e
 
 # Disabled shellcheck items: SC1091 for external scripts, SC2034 for unused
-# variables, SC2124 for concatenating toolchain options with $@
+# variables, SC2124 for concatenating toolchain options with $@, SC2129 for
-# shellcheck disable=SC1091,SC2034,SC2124
+# individual redirects ">>".
+# shellcheck disable=SC1091,SC2034,SC2124,SC2129
 
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
@@ -32,6 +33,7 @@ export SCRIPTDIR="${ROOTDIR}/scripts"
 export BUILDDIR="${ROOTDIR}/build"
 export INSTALLDIR="${ROOTDIR}/install"
 export SETUPFILE="${INSTALLDIR}/setup"
+export TOOLKIT_SCRIPT="${SCRIPTDIR}/tool_kit.sh"
 
 # ------------------------------------------------------------------------
 # Make a copy of all options for $SETUPFILE
@@ -85,6 +87,9 @@ OPTIONS:
                           If omitted, the script will automatically try to
                           determine the number of available processors and use
                           all of them by default.
+  --install-dir           Set the directory you want to installed toolchain
+                          dependencies to. Default is the "install" directory
+                          in current path.
   --no-check-certificate  Bypass verification of server's certificate while
                           downloading anything from internet via wget command.
                           In case wget errors about "certificate verification"
@@ -553,7 +558,6 @@ else
 fi
 
 # default enable options
-list_cmake_options="__TRUE__"
 dry_run="__FALSE__"
 enable_tsan="__FALSE__"
 enable_opencl="__FALSE__"
@@ -619,6 +623,16 @@ while [ $# -ge 1 ]; do
     -j[0-9]*)
       export NPROCS_OVERWRITE="${1#-j}"
       ;;
+    --install-dir=*)
+      if [[ "${1#--install-dir=}" != /* ]]; then
+        report_error "The path for --install-dir must be an absolute path."
+        exit 1
+      fi
+      export INSTALLDIR="${1#--install-dir=}"
+      export SETUPFILE="${INSTALLDIR}/setup"
+      cp "${SCRIPTDIR}"/tool_kit.sh "${INSTALLDIR}"/
+      export TOOLKIT_SCRIPT="${INSTALLDIR}/tool_kit.sh"
+      ;;
     --no-check-certificate)
       export DOWNLOADER_FLAGS="--no-check-certificate"
       ;;
@@ -719,13 +733,6 @@ Otherwise use option no."
     --dry-run)
       dry_run="__TRUE__"
       ;;
-    --list-cmake-options*)
-      list_cmake_options=$(read_enable "${1}")
-      if [ "${list_cmake_options}" = "__INVALID__" ]; then
-        report_error "invalid value for --list-cmake-options, please use yes or no"
-        exit 1
-      fi
-      ;;
     --enable-tsan*)
       enable_tsan=$(read_enable "${1}")
       if [ "${enable_tsan}" = "__INVALID__" ]; then
@@ -1260,11 +1267,17 @@ fi
 # Installing tools required for building CP2K and associated libraries
 # ------------------------------------------------------------------------
 
+# Write toolchain configurations
+cat << EOF > "${ROOTDIR}/toolchain_settings"
+#!/bin/bash
+export TOOLCHAIN_INSTALL_DIR="${INSTALLDIR}"
+export CP2K_TOOLCHAIN_OPTIONS="${TOOLCHAIN_OPTIONS}"
+EOF
+
 # Write head of setup file
 cat << EOF > "$SETUPFILE"
 #!/bin/bash
-source "${SCRIPTDIR}/tool_kit.sh"
+source "${TOOLKIT_SCRIPT}"
-export CP2K_TOOLCHAIN_OPTIONS="${TOOLCHAIN_OPTIONS}"
 EOF
 
 # Write toolchain environment
@@ -1272,7 +1285,13 @@ write_toolchain_env "${INSTALLDIR}"
 
 # Write toolchain config
 echo "tool_list=\"${tool_list}\"" > "${INSTALLDIR}"/toolchain.conf
-echo "dry_run=\"${dry_run}\"" >> "${INSTALLDIR}"/toolchain.conf
+echo "mpi_mode=\"${MPI_MODE}\"" >> "${INSTALLDIR}"/toolchain.conf
+echo "enable_cuda=\"${ENABLE_CUDA}\"" >> "${INSTALLDIR}"/toolchain.conf
+echo "enable_hip=\"${ENABLE_HIP}\"" >> "${INSTALLDIR}"/toolchain.conf
+echo "enable_opencl=\"${ENABLE_OPENCL}\"" >> "${INSTALLDIR}"/toolchain.conf
+if [ "${ENABLE_CUDA}" == "__TRUE__" ] || [ "${ENABLE_HIP}" == "__TRUE__" ]; then
+  echo "gpu_ver=\"${GPUVER}\"" >> "${INSTALLDIR}"/toolchain.conf
+fi
 for ii in ${package_list}; do
   install_mode=$(eval "echo \${with_${ii}}")
   echo "with_${ii}=\"${install_mode}\"" >> "${INSTALLDIR}"/toolchain.conf
@@ -1314,9 +1333,18 @@ else
   "${SCRIPTDIR}"/stage7/install_stage7.sh
   "${SCRIPTDIR}"/stage8/install_stage8.sh
   "${SCRIPTDIR}"/stage9/install_stage9.sh
+  echo
+  cat << EOF
+========================== Epilogue =========================
+Done! To build CP2K with dependencies you installed via toolchain, simply run
+this script:
+
+  ./build_cp2k.sh -j $(get_nprocs)
+
+It will source the file "install/setup", generate proper CMake flags based on
+toolchain options, and then build and install CP2K. For available options
+with the script, run "./build_cp2k.sh -h".
+EOF
 fi
 
-# Generate CMake options
+#EOF
-if [ "${list_cmake_options}" = "__TRUE__" ]; then
-  "${SCRIPTDIR}"/generate_cmake_options.sh
-fi

tools/toolchain/scripts/generate_cmake_options.sh

@@ -1,240 +0,0 @@
-#!/bin/bash -e
-
-# TODO: Review and if possible fix shellcheck errors.
-# shellcheck disable=all
-
-[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
-SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
-
-source "${SCRIPT_DIR}"/common_vars.sh
-source "${SCRIPT_DIR}"/tool_kit.sh
-source "${SCRIPT_DIR}"/signal_trap.sh
-source "${INSTALLDIR}"/toolchain.conf
-source "${INSTALLDIR}"/toolchain.env
-
-# This script assumes a working environment as follows:
-# cp2k                                  <- variable ${CP2K_ROOT}; CMake option -S
-# ├── CMakeLists.txt                    <- * file to be parsed in this script
-# ├── data                              <- CP2K data directory; CMake option -DCP2K_DATA_DIR
-# ├── build                             <- to-be-created; CMake option -B
-# ├── install                           <- to-be-created; CMake option -DCMAKE_INSTALL_PREFIX
-# ├── src                               <- CP2K source code directory
-# └── tools
-#     └── toolchain                     <- working directory; variable ${ROOTDIR}
-#         ├── install_cp2k_toolchain.sh <- script being executed calling this script
-#         ├── scripts                   <- variable ${SCRIPT_DIR}
-#         │   ├── common_vars.sh
-#         │   ├── tool_kit.sh
-#         │   └── generate_cmake_options.sh <- this script
-#         └── install                   <- variable ${INSTALLDIR}
-#             ├── setup                 <- * file to be parsed in this script
-#             ├── toolchain.conf        <- * file to be parsed in this script
-#             └── toolchain.env         <- * file to be parsed in this script
-#
-# First, validate completion of relevant upper-level directory and file
-printf "\n========================== %s =========================\n" \
-  "Generating CMake options for building CP2K"
-CP2K_ROOT=$(cd "${ROOTDIR}/../.." && pwd)
-if [ -d "${CP2K_ROOT}/src" ]; then
-  cat << EOF
-Root directory of CP2K with source code is found as ${CP2K_ROOT}
-(path is exported to variable \${CP2K_ROOT}).
-Build directory will be \${CP2K_ROOT}/build.
-Install directory will be \${CP2K_ROOT}/install.
-EOF
-  CMAKE_OPTIONS="-DCMAKE_INSTALL_PREFIX=./install"
-else
-  report_error ${LINENO} "\${CP2K_ROOT} does not have subdirectory src."
-  return 1
-fi
-if [ -f "${CP2K_ROOT}/CMakeLists.txt" ] && [ -r "${CP2K_ROOT}/CMakeLists.txt" ]; then
-  echo "\${CP2K_ROOT}/CMakeLists.txt exists; will be parsed for CMake options."
-else
-  report_error ${LINENO} "\${CP2K_ROOT}/CMakeLists.txt cannot be found or read."
-  return 1
-fi
-if [ -d "${CP2K_ROOT}/data" ]; then
-  echo "Data directory ${CP2K_ROOT}/data is found and set as CP2K_DATA_DIR."
-  CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_DATA_DIR=${CP2K_ROOT}/data"
-else
-  report_error ${LINENO} "Data directory \${CP2K_ROOT}/data cannot be found."
-fi
-
-# ------------------------------------------------------------------------
-# generate cmake options for compiling cp2k
-# ------------------------------------------------------------------------
-# Build the program in source tree for convenience
-if [ -n "$(grep -- "--install-all" ${INSTALLDIR}/setup)" ]; then
-  CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF"
-  # Since "--install-all" can be used together with "--with-PKG=no", an extra safeguard is added here
-  for toolchain_option in $(grep -i "dontuse" ${INSTALLDIR}/toolchain.conf | grep -vi "gcc" | cut -d'_' -f2 | cut -d'=' -f1); do
-    if [ $(eval echo "$with_"'$toolchain_option') != "__DONTUSE__" ]; then
-      ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' ${CP2K_ROOT}/CMakeLists.txt | grep -i $toolchain_option | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
-      # Use "if-then" below can avoid generating empty "-D=OFF" options
-      if [ -n "${ADDED_CMAKE_OPTION}" ]; then
-        CMAKE_OPTIONS="${CMAKE_OPTIONS} -D${ADDED_CMAKE_OPTION}=OFF"
-      fi
-    fi
-  done
-else
-  # If MPI is used, set "CP2K_USE_MPI" to "ON"
-  if [ "${MPI_MODE}" != "no" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MPI=ON"
-    if [ -n "$(grep "MPI_F08" "${INSTALLDIR}"/toolchain.env)" ]; then
-      CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MPI_F08=ON"
-    fi
-  fi
-  # If GPU acceleration is used, add the option about GPU acceleration
-  if [ "${ENABLE_CUDA}" = "__TRUE__" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=${GPUVER}"
-  elif [ "${ENABLE_HIP}" = "__TRUE__" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_ACCEL=HIP -DCP2K_WITH_GPU=${GPUVER}"
-  elif [ "${ENABLE_OPENCL}" = "__TRUE__" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_ACCEL=OPENCL"
-  fi
-  # Some options that should be specially considered:
-  # Intel MKL includes FFTW
-  if [ "${with_fftw}" != "__DONTUSE__" ] || [ "${MATH_MODE}" = "mkl" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_FFTW3=ON"
-  fi
-  # There is only MCL (MiMiC Communication Library) and no MiMiC that can be installed via toolchain, but if one chooses to install MCL then MiMiC should have been installed?
-  if [ "${with_mcl}" != "__DONTUSE__" ]; then
-    CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCP2K_USE_MIMIC=ON"
-  fi
-  # Detect if any other dependencies is used and add the proper cmake option. Since "pugixml" and "gsl" are not mentioned in CMakeLists.txt, they will not be considered.
-  for toolchain_option in $(grep -vi "dry\|list\|dontuse\|gcc\|cmake\|fftw\|mkl\|dbcsr" ${INSTALLDIR}/toolchain.conf | cut -d'_' -f2 | cut -d'=' -f1); do
-    if [ $(eval echo "$with_"'$toolchain_option') != "__DONTUSE__" ]; then
-      ADDED_CMAKE_OPTION=$(sed -n '/option(/,/)/p' ${CP2K_ROOT}/CMakeLists.txt | grep -i $toolchain_option | awk '{print $1}' | cut -d'(' -f2 | head -n 1)
-      # Use "if-then" below can avoid generating empty "-D=ON" options
-      if [ -n "${ADDED_CMAKE_OPTION}" ]; then
-        CMAKE_OPTIONS="${CMAKE_OPTIONS} -D${ADDED_CMAKE_OPTION}=ON"
-      fi
-    fi
-  done
-fi
-
-# Export variable for CMake options to setup file
-cat << EOF >> "${SETUPFILE}"
-# ==================== Setup for CP2K ==================== #
-export CP2K_ROOT="${CP2K_ROOT}"
-export CP2K_CMAKE_OPTIONS="${CMAKE_OPTIONS}"
-prepend_path PATH "${CP2K_ROOT}/install/bin"
-prepend_path LD_LIBRARY_PATH "${CP2K_ROOT}/install/lib"
-prepend_path PKG_CONFIG_PATH "${CP2K_ROOT}/install/lib/pkgconfig"
-EOF
-if [ "${dry_run}" = "__TRUE__" ]; then
-  cat << EOF
-
-Suggested cmake command if toolchain is built with your options:
-
-  cmake ${CMAKE_OPTIONS}
-EOF
-else
-  cat << EOF
-
-Suggested CMake options are collected in the variable \${CP2K_CMAKE_OPTIONS} that is
-exported at the end of setup file ${SETUPFILE}.
-EOF
-fi
-
-# -------------------------
-# print out user instructions
-# -------------------------
-if [ "${dry_run}" != "__TRUE__" ]; then
-  echo
-  cat << EOF
-========================== Epilogue =========================
-Toolchain is now ready for building CP2K!
-
-To use the installed tools and libraries and cp2k version compiled with it you
-will first need to execute at the prompt:
-
-  source ${SETUPFILE}
-
-Then it's recommended for you to build and install CP2K with following commands:
-
-  cd ${CP2K_ROOT}
-  cmake -S . -B build ${CMAKE_OPTIONS}
-  cmake --build build --target install -j $(get_nprocs)
-
-For more information about available build options, see:
-https://manual.cp2k.org/trunk/getting-started/build-from-source.html
-
-For detailed explanation of above steps of building CP2K, see:
-${INSTALLDIR}/cp2k_installation_guide.md
-
-EOF
-  cat << EOF > ${INSTALLDIR}/cp2k_installation_guide.md
-## Building CP2K with dependencies installed in toolchain
-
-Here is a detailed instruction of building CP2K with dependencies installed via toolchain.
-
-### Required - commands you must execute or the building fails
-
-1. Source setup file to activate toolchain-configured dependencies:
-
-\`\`\`bash
-source ${SETUPFILE}
-\`\`\`
-
-This setup file **MUST** also be sourced whenever CP2K built with this toolchain is executed.
-If modules have been used to estabilish environment variables and paths, remember to load
-these modules prior to sourcing setup file.
-
-2. Go to root directory of CP2K and configure CMake with corresponding options:
-
-\`\`\`bash
-cd ${CP2K_ROOT}
-cmake -S . -B build ${CMAKE_OPTIONS}
-\`\`\`
-
-Other commands from \`${CP2K_ROOT}/CMakeLists.txt\` can also be added. For more information
-about available build options, see documentation:
-<https://manual.cp2k.org/trunk/getting-started/build-from-source.html>.
-
-Alternative to copy-paste long lines in terminal is to use a variable from setup file for
-CMake options, which is not to be quoted so that whitespace delimiters allow it to expand
-to command options in shell:
-
-\`\`\`bash
-cmake -S . -B build \${CP2K_CMAKE_OPTIONS}
-\`\`\`
-
-3. Build and install CP2K with command:
-
-\`\`\`bash
-cmake --build build --target install -j $(get_nprocs)
-\`\`\`
-
-It may be helpful to also save a copy of command line messages to log files:
-
-\`\`\`bash
-cmake --build build --target install -j $(get_nprocs) 2>&1 | tee install.log
-\`\`\`
-
-If you want another build of CP2K without changing toolchain configuration, simply change
-the building directory set by \`-B <dirname>\` in the cmake command above.
-
-### Optional but recommended
-
-At the ending of the output of step 3, CP2K will give you a command that can be used to
-do regtests, which can further ensure if you have built CP2K correctly. You can perform
-the regtests with that command. You can run
-\`${CP2K_ROOT}/tests/do_regtest.py --help\`
-to see available options. For a detailed instruction of how to run regtests (especially
-on HPC clusters), see:
-<https://www.cp2k.org/dev:regtesting>.
-
-### Other optional behaviors
-
-Both for toolchain buildings and CP2K building: once build is completed, the \`build\`
-directory can be safely deleted. However, you **MUST** keep the \`install\` directory
-as is.
-
-Especially, if you want to save disk space but at the same time keep the cached CMake
-files, you can run \`cmake --build build --target clean\` alternatively after installing
-successfully.
-EOF
-fi
-
-#EOF

tools/toolchain/scripts/stage9/install_dbcsr.sh

@@ -44,10 +44,7 @@ case "${with_dbcsr}" in
       if [ "${MPI_MODE}" == "no" ]; then
         CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=OFF"
       else
-        CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=ON"
+        CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=ON -DUSE_MPI_F08=ON"
-        if [ -n "$(grep "MPI_F08" "${INSTALLDIR}"/toolchain.env)" ]; then
-          CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI_F08=ON"
-        fi
       fi
       cmake \
         -DCMAKE_INSTALL_PREFIX=${pkg_install_dir} \