Toolchain: remove some legacy mentions

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he-zilong 2026-02-17 17:25:20 +08:00 committed by GitHub
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3 changed files with 6 additions and 11 deletions

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@ -10,6 +10,8 @@ For more details on downloading CP2K, see <https://www.cp2k.org/download>.
## 2. Install prerequisites
### Method 1: Spack
The easiest way to build CP2K with all its dependencies is via the `make_cp2k.sh` script, which
builds CP2K using Spack and CMake locally within the CP2K_ROOT folder.
@ -28,6 +30,8 @@ or run in a subshell with:
Note: it is recommended to install podman to take advantage of a spack cache. This will accelerate
the build of the CP2K dependencies with Spack significantly.
### Method 2: Toolchain
Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run
directly.
@ -50,14 +54,14 @@ a range of devices). If you wish to build with GPU support, please see the
```shell
./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
--with-fftw=system --with-reflapack=no --enable-cuda
--with-fftw=system --enable-cuda
```
- For AMD/ROCm/HIP support, use:
```shell
./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
--with-fftw=system --with-reflapack=no --enable-hip
--with-fftw=system --enable-hip
```
## 3. Compile

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@ -114,7 +114,6 @@ proprietary software packages, like e.g. MKL, these have to be installed separat
| openblas | [BSD 3-Clause](https://github.com/xianyi/OpenBLAS/blob/develop/LICENSE) | Yes |
| openmpi | [BSD 3-Clause](https://github.com/open-mpi/ompi/blob/master/LICENSE) | Yes |
| plumed | [LGPL](https://github.com/plumed/plumed2/blob/master/COPYING.LESSER) | Yes |
| reflapack | [BSD 3-Clause](http://www.netlib.org/lapack/LICENSE.txt) | Yes |
| scalapack | [BSD 3-Clause](http://www.netlib.org/scalapack/LICENSE) | Yes |
| sirius | [BSD 2-Clause](https://github.com/electronic-structure/SIRIUS/blob/master/LICENSE) | Yes |
| spfft | [BSD 3-Clause](https://github.com/eth-cscs/SpFFT/blob/master/LICENSE) | Yes |
@ -153,13 +152,6 @@ proprietary software packages, like e.g. MKL, these have to be installed separat
Nested structures will be parsed correctly. See
[`IF_XYZ` constructs](./README_FOR_DEVELOPERS.md#the-if_xyz-constructs) below.
- `checksums.sha256` contains the pre-calculated SHA256 checksums for the tar balls of all of the
packages. This is used by the `download_pkg` macro in `script/toolkit.sh`.
- `arch_base.tmpl` contains the template skeleton structure for the arch files. The
`install_cp2k_toolchain` script will set all the variables used in the template file, and then do
an eval to expand all of `${VARIABLE}` items in `arch_base.tmpl` to give the cp2k arch files.
### `enable-FEATURE` options
The `enable-FEATURE` options control whether a FEATURE is enabled or disabled. Possible values are:

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@ -32,7 +32,6 @@ export SCRIPTDIR="${ROOTDIR}/scripts"
export BUILDDIR="${ROOTDIR}/build"
export INSTALLDIR="${ROOTDIR}/install"
export SETUPFILE="${INSTALLDIR}/setup"
export SHA256_CHECKSUM="${SCRIPTDIR}/checksums.sha256"
# ------------------------------------------------------------------------
# Make a copy of all options for $SETUPFILE