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

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Co-authored-by: HE Zilong <159878975+he-zilong@users.noreply.github.com>
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13
INSTALL.md
View file

@ -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

27
docs/getting-started/build-from-source.md
View file

@ -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
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.
Currently, CP2K offers two convenient ways for building CP2K from source with its dependencies:
A more modern and automated approach is via the `make_cp2k.sh` script, which leverages
[Spack](https://spack.readthedocs.io) to install the dependencies and subsequently build CP2K. The
latter approach is only available for the current [CP2K master branch](https://github.com/cp2k/cp2k)
and CP2K release versions `2026.02` and newer.
- The toolchain scripts, which customize and install the required dependencies in a single step,
thereby preparing the environment for compiling CP2K. Run `install_cp2k_toolchain.sh` under
`cp2k/tools/toolchain` to perform the toolchain steps; for detailed information, see
<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
installation is kept fully local in the subfolder `cp2k/spack` which corresponds to the
The first run will take longer as it will build all requested CP2K dependencies with Spack. 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`

6
docs/getting-started/distributions.md
View file

@ -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

4
tools/docker/Dockerfile.build_hip_rocm_Mi100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.build_hip_rocm_Mi50
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_aiida
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_arm64-psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_asan-psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_ase
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_conventions
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_coverage
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_cuda_A100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_cuda_P100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_cuda_V100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_fedora-psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc10
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc11
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc12
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc13
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc14
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc15
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc8
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gcc9
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_generic_psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_gromacs
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_i-pi
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_intel-ifort-psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_intel-ifort-ssmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_intel-ifx-psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_intel-ifx-ssmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_manual
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_minimal
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_openmpi-psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_pdbg
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_performance
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_performance_cuda_A100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_performance_cuda_P100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_performance_cuda_V100
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_phonopy
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_psmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_psmp_4ranks
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_sdbg
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/Dockerfile.test_ssmp
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

4
tools/docker/generate_dockerfiles.py
View file

@ -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 \
--list-cmake-options=no
--dry-run
# Dry-run leaves behind config files for the followup install scripts.
# This breaks up the lengthy installation into smaller build steps.

3
tools/toolchain/README.md
View file

@ -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
details.
Simply try run again. The toolchain scripts will delete the broken tarball and re-download.
### I've used `--with-XYZ=system` but the XYZ library cannot be found

282
tools/toolchain/build_cp2k.sh Executable file
View file

@ -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

62
tools/toolchain/install_cp2k_toolchain.sh
View file

@ -1,8 +1,9 @@
#!/bin/bash -e
# Disabled shellcheck items: SC1091 for external scripts, SC2034 for unused
# variables, SC2124 for concatenating toolchain options with $@
# shellcheck disable=SC1091,SC2034,SC2124
# variables, SC2124 for concatenating toolchain options with $@, SC2129 for
# individual redirects ">>".
# shellcheck disable=SC1091,SC2034,SC2124,SC2129
[ "${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 "${SCRIPTDIR}/tool_kit.sh"
export CP2K_TOOLCHAIN_OPTIONS="${TOOLCHAIN_OPTIONS}"
source "${TOOLKIT_SCRIPT}"
EOF
# Write toolchain environment
@ -1272,7 +1285,13 @@ write_toolchain_env "${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 $(get_nprocs)
It will source the file "install/setup", generate proper CMake flags based on
toolchain options, and then build and install CP2K. For available options
with the script, run "./build_cp2k.sh -h".
EOF
fi
# Generate CMake options
if [ "${list_cmake_options}" = "__TRUE__" ]; then
"${SCRIPTDIR}"/generate_cmake_options.sh
fi
#EOF

240
tools/toolchain/scripts/generate_cmake_options.sh
View file

@ -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

5
tools/toolchain/scripts/stage9/install_dbcsr.sh
View file

@ -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"
if [ -n "$(grep "MPI_F08" "${INSTALLDIR}"/toolchain.env)" ]; then
CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI_F08=ON"
fi
CMAKE_OPTIONS="${CMAKE_OPTIONS} -DUSE_MPI=ON -DUSE_MPI_F08=ON"
fi
cmake \
-DCMAKE_INSTALL_PREFIX=${pkg_install_dir} \