Install SIRIUS for CUDA testers (#5355)

cmake/cmake_cp2k.sh

@@ -163,8 +163,6 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t
     -DCP2K_USE_PLUMED=OFF \
     -DCP2K_USE_LIBSMEAGOL=OFF \
     -DCP2K_USE_LIBTORCH=OFF \
-    -DCP2K_USE_DFTD4=OFF \
-    -DCP2K_USE_TBLITE=OFF \
     -DCP2K_USE_GREENX=OFF \
     -DCP2K_USE_SPGLIB=OFF \
     -DCP2K_USE_VORI=OFF \

tools/docker/Dockerfile.build_hip_rocm_Mi100

@@ -44,7 +44,6 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-hip=yes \
     --gpu-ver=Mi100 \
-    --with-dbcsr \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.build_hip_rocm_Mi50

@@ -44,7 +44,6 @@ RUN ./install_cp2k_toolchain.sh \
     --mpi-mode=mpich \
     --enable-hip=yes \
     --gpu-ver=Mi50 \
-    --with-dbcsr \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.test_cuda_A100

@@ -37,6 +37,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-mpich=install \
     --mpi-mode=mpich \
     --enable-cuda=yes \
+    --with-sirius=install \
     --gpu-ver=A100 \
     --dry-run
 

tools/docker/Dockerfile.test_cuda_P100

@@ -37,6 +37,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-mpich=install \
     --mpi-mode=mpich \
     --enable-cuda=yes \
+    --with-sirius=install \
     --gpu-ver=P100 \
     --dry-run
 

tools/docker/Dockerfile.test_cuda_V100

@@ -37,6 +37,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-mpich=install \
     --mpi-mode=mpich \
     --enable-cuda=yes \
+    --with-sirius=install \
     --gpu-ver=V100 \
     --dry-run
 

tools/docker/Dockerfile.test_performance_cuda_A100

@@ -37,6 +37,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-mpich=install \
     --mpi-mode=mpich \
     --enable-cuda=yes \
+    --with-sirius=install \
     --gpu-ver=A100 \
     --dry-run
 

tools/docker/Dockerfile.test_performance_cuda_P100

@@ -37,6 +37,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-mpich=install \
     --mpi-mode=mpich \
     --enable-cuda=yes \
+    --with-sirius=install \
     --gpu-ver=P100 \
     --dry-run
 

tools/docker/Dockerfile.test_performance_cuda_V100

@@ -37,6 +37,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-mpich=install \
     --mpi-mode=mpich \
     --enable-cuda=yes \
+    --with-sirius=install \
     --gpu-ver=V100 \
     --dry-run
 

tools/docker/generate_dockerfiles.py

@@ -588,6 +588,7 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
         with_mpich="install",
         mpi_mode="mpich",
         enable_cuda="yes",
+        with_sirius="install",
         gpu_ver=gpu_ver,
         **kwargs,
     )
@@ -624,7 +625,6 @@ RUN hipconfig
         mpi_mode="mpich",
         enable_hip="yes",
         gpu_ver=gpu_ver,
-        with_dbcsr="",
     )