diff --git a/tools/docker/Dockerfile.test_gcc10 b/tools/docker/Dockerfile.test_gcc10 index 7225337994..599987081f 100644 --- a/tools/docker/Dockerfile.test_gcc10 +++ b/tools/docker/Dockerfile.test_gcc10 @@ -53,6 +53,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxc=system \ --with-libxsmm=install \ --with-libvori=install \ + --with-spglib=install \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_gcc11 b/tools/docker/Dockerfile.test_gcc11 index 732eb1dc85..194861f1b6 100644 --- a/tools/docker/Dockerfile.test_gcc11 +++ b/tools/docker/Dockerfile.test_gcc11 @@ -53,6 +53,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxc=system \ --with-libxsmm=install \ --with-libvori=install \ + --with-spglib=install \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_gcc12 b/tools/docker/Dockerfile.test_gcc12 index 634d0cd380..9fd1a9c821 100644 --- a/tools/docker/Dockerfile.test_gcc12 +++ b/tools/docker/Dockerfile.test_gcc12 @@ -53,6 +53,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxc=system \ --with-libxsmm=install \ --with-libvori=install \ + --with-spglib=install \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_gcc8 b/tools/docker/Dockerfile.test_gcc8 index 3b2a824a12..0449988133 100644 --- a/tools/docker/Dockerfile.test_gcc8 +++ b/tools/docker/Dockerfile.test_gcc8 @@ -51,6 +51,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxc=install \ --with-libxsmm=install \ --with-libvori=install \ + --with-spglib=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_gcc9 b/tools/docker/Dockerfile.test_gcc9 index cd9c7f6d8d..ee7192793f 100644 --- a/tools/docker/Dockerfile.test_gcc9 +++ b/tools/docker/Dockerfile.test_gcc9 @@ -53,6 +53,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxc=system \ --with-libxsmm=install \ --with-libvori=install \ + --with-spglib=install \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_i386 b/tools/docker/Dockerfile.test_i386 index 0f9f30fe72..74432bf2bc 100644 --- a/tools/docker/Dockerfile.test_i386 +++ b/tools/docker/Dockerfile.test_i386 @@ -53,6 +53,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxc=system \ --with-libxsmm=install \ --with-libvori=no \ + --with-spglib=install \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index ba3764d353..e286d190fa 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -59,6 +59,7 @@ def main() -> None: base_image="ubuntu:20.04", gcc_version=gcc_version, libgrpp=False, + spglib=False, ) ) # Skip some tests because of bug in LDA_C_PMGB06 functional in libxc <5.2.0. @@ -399,6 +400,7 @@ def toolchain_ubuntu_nompi( gcc_version: int = 12, libgrpp: bool = True, libvori: bool = True, + spglib: bool = True, ) -> str: output = rf""" FROM {base_image} @@ -441,6 +443,7 @@ RUN ln -sf /usr/bin/gcc-{gcc_version} /usr/local/bin/gcc && \ with_libxc=("system" if gcc_version > 8 else "install"), with_libxsmm="install", with_libvori=("install" if libvori else "no"), + with_spglib=("install" if spglib else "no"), ) return output