diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh index 74d0e15b6f..57fc9dcfa5 100755 --- a/cmake/cmake_cp2k.sh +++ b/cmake/cmake_cp2k.sh @@ -74,6 +74,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -85,6 +86,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_MPI=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -96,6 +98,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -106,6 +109,7 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_MPI=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -120,6 +124,7 @@ elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; th -DCP2K_USE_ACE=OFF \ -DCP2K_USE_DEEPMD=OFF \ -DCP2K_USE_LIBTORCH=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -160,6 +165,7 @@ elif [[ "${PROFILE}" == "toolchain_generic" ]] && [[ "${VERSION}" == "psmp" ]]; -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -172,6 +178,7 @@ elif [[ "${PROFILE}" == "toolchain_coverage" ]] && [[ "${VERSION}" == "psmp" ]]; -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -187,6 +194,7 @@ elif [[ "${PROFILE}" == "toolchain_asan" ]] && [[ "${VERSION}" == "psmp" ]]; the -DCP2K_USE_DLAF=OFF \ -DCP2K_USE_PEXSI=OFF \ -DCP2K_USE_GREENX=OFF \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? diff --git a/tools/docker/Dockerfile.build_hip_rocm_Mi100 b/tools/docker/Dockerfile.build_hip_rocm_Mi100 index 48c4d29df9..52037d6a00 100644 --- a/tools/docker/Dockerfile.build_hip_rocm_Mi100 +++ b/tools/docker/Dockerfile.build_hip_rocm_Mi100 @@ -35,11 +35,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --mpi-mode=mpich \ --enable-hip=yes \ --gpu-ver=Mi100 \ --with-dbcsr=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.build_hip_rocm_Mi50 b/tools/docker/Dockerfile.build_hip_rocm_Mi50 index cfb11e9992..a1d5f8bf55 100644 --- a/tools/docker/Dockerfile.build_hip_rocm_Mi50 +++ b/tools/docker/Dockerfile.build_hip_rocm_Mi50 @@ -35,11 +35,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --mpi-mode=mpich \ --enable-hip=yes \ --gpu-ver=Mi50 \ --with-dbcsr=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida index d8af5b342f..5d533f7e3d 100644 --- a/tools/docker/Dockerfile.test_aiida +++ b/tools/docker/Dockerfile.test_aiida @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_arm64-psmp b/tools/docker/Dockerfile.test_arm64-psmp index df546d03c7..cebc876701 100644 --- a/tools/docker/Dockerfile.test_arm64-psmp +++ b/tools/docker/Dockerfile.test_arm64-psmp @@ -20,6 +20,8 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ @@ -27,6 +29,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-gcc=system \ --with-libtorch=no \ --with-deepmd=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_asan-psmp b/tools/docker/Dockerfile.test_asan-psmp index d5fe1df602..e0f62cde24 100644 --- a/tools/docker/Dockerfile.test_asan-psmp +++ b/tools/docker/Dockerfile.test_asan-psmp @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase index 350b6b2e7b..985f8a5686 100644 --- a/tools/docker/Dockerfile.test_ase +++ b/tools/docker/Dockerfile.test_ase @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_conventions b/tools/docker/Dockerfile.test_conventions index f901ac1551..eca7ede129 100644 --- a/tools/docker/Dockerfile.test_conventions +++ b/tools/docker/Dockerfile.test_conventions @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr=no \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_coverage b/tools/docker/Dockerfile.test_coverage index 8b4c84296e..0735a33703 100644 --- a/tools/docker/Dockerfile.test_coverage +++ b/tools/docker/Dockerfile.test_coverage @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_cuda_A100 b/tools/docker/Dockerfile.test_cuda_A100 index 3e3935c4de..7ed70aa1e6 100644 --- a/tools/docker/Dockerfile.test_cuda_A100 +++ b/tools/docker/Dockerfile.test_cuda_A100 @@ -33,11 +33,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --with-mpich=install \ --mpi-mode=mpich \ --enable-cuda=yes \ --gpu-ver=A100 \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_cuda_P100 b/tools/docker/Dockerfile.test_cuda_P100 index caa0e927b5..e4e8ac3168 100644 --- a/tools/docker/Dockerfile.test_cuda_P100 +++ b/tools/docker/Dockerfile.test_cuda_P100 @@ -33,11 +33,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --with-mpich=install \ --mpi-mode=mpich \ --enable-cuda=yes \ --gpu-ver=P100 \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_cuda_V100 b/tools/docker/Dockerfile.test_cuda_V100 index 68e2be354f..f0245d7520 100644 --- a/tools/docker/Dockerfile.test_cuda_V100 +++ b/tools/docker/Dockerfile.test_cuda_V100 @@ -33,11 +33,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --with-mpich=install \ --mpi-mode=mpich \ --enable-cuda=yes \ --gpu-ver=V100 \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_fedora-psmp b/tools/docker/Dockerfile.test_fedora-psmp index a525efa464..7ecf810bc2 100644 --- a/tools/docker/Dockerfile.test_fedora-psmp +++ b/tools/docker/Dockerfile.test_fedora-psmp @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --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 4bcd4ee9cd..a5db86792d 100644 --- a/tools/docker/Dockerfile.test_gcc8 +++ b/tools/docker/Dockerfile.test_gcc8 @@ -38,6 +38,8 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --mpi-mode=no \ --with-gcc=system \ @@ -53,6 +55,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libxsmm=install \ --with-libvori=install \ --with-spglib=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_generic_psmp b/tools/docker/Dockerfile.test_generic_psmp index 553309f108..406f84f026 100644 --- a/tools/docker/Dockerfile.test_generic_psmp +++ b/tools/docker/Dockerfile.test_generic_psmp @@ -20,12 +20,15 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ --target-cpu=generic \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_gromacs b/tools/docker/Dockerfile.test_gromacs index 5ad38345a3..7c6ce48e20 100644 --- a/tools/docker/Dockerfile.test_gromacs +++ b/tools/docker/Dockerfile.test_gromacs @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_hip_rocm_Mi100 b/tools/docker/Dockerfile.test_hip_rocm_Mi100 index 31d1926981..7700fbec05 100644 --- a/tools/docker/Dockerfile.test_hip_rocm_Mi100 +++ b/tools/docker/Dockerfile.test_hip_rocm_Mi100 @@ -35,11 +35,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --mpi-mode=mpich \ --enable-hip=yes \ --gpu-ver=Mi100 \ --with-dbcsr=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_hip_rocm_Mi50 b/tools/docker/Dockerfile.test_hip_rocm_Mi50 index 87b6d6df09..c6d6150168 100644 --- a/tools/docker/Dockerfile.test_hip_rocm_Mi50 +++ b/tools/docker/Dockerfile.test_hip_rocm_Mi50 @@ -35,11 +35,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --mpi-mode=mpich \ --enable-hip=yes \ --gpu-ver=Mi50 \ --with-dbcsr=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_i-pi b/tools/docker/Dockerfile.test_i-pi index 7240726679..e6fe62dc48 100644 --- a/tools/docker/Dockerfile.test_i-pi +++ b/tools/docker/Dockerfile.test_i-pi @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_intel-ifort-psmp b/tools/docker/Dockerfile.test_intel-ifort-psmp index 98e1678f98..c00678a99b 100644 --- a/tools/docker/Dockerfile.test_intel-ifort-psmp +++ b/tools/docker/Dockerfile.test_intel-ifort-psmp @@ -20,6 +20,8 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-dbcsr=no \ @@ -29,6 +31,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libsmeagol \ --with-libtorch=no \ --with-deepmd=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_intel-ifort-ssmp b/tools/docker/Dockerfile.test_intel-ifort-ssmp index a6c8ad1f8c..7fb291b681 100644 --- a/tools/docker/Dockerfile.test_intel-ifort-ssmp +++ b/tools/docker/Dockerfile.test_intel-ifort-ssmp @@ -20,6 +20,8 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-dbcsr=no \ @@ -29,6 +31,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libsmeagol \ --with-libtorch=no \ --with-deepmd=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_intel-ifx-psmp b/tools/docker/Dockerfile.test_intel-ifx-psmp index f2f04964ae..6e0f0a2d6e 100644 --- a/tools/docker/Dockerfile.test_intel-ifx-psmp +++ b/tools/docker/Dockerfile.test_intel-ifx-psmp @@ -20,6 +20,8 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-dbcsr=no \ @@ -29,6 +31,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libsmeagol \ --with-libtorch=no \ --with-deepmd=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_intel-ifx-ssmp b/tools/docker/Dockerfile.test_intel-ifx-ssmp index ff670cbc2c..e3ffdd51b3 100644 --- a/tools/docker/Dockerfile.test_intel-ifx-ssmp +++ b/tools/docker/Dockerfile.test_intel-ifx-ssmp @@ -20,6 +20,8 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-dbcsr=no \ @@ -29,6 +31,7 @@ RUN ./install_cp2k_toolchain.sh \ --with-libsmeagol \ --with-libtorch=no \ --with-deepmd=no \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_manual b/tools/docker/Dockerfile.test_manual index fd70e2a091..d144bc17dc 100644 --- a/tools/docker/Dockerfile.test_manual +++ b/tools/docker/Dockerfile.test_manual @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_openmpi-psmp b/tools/docker/Dockerfile.test_openmpi-psmp index 4fddc821c3..37f0d903a5 100644 --- a/tools/docker/Dockerfile.test_openmpi-psmp +++ b/tools/docker/Dockerfile.test_openmpi-psmp @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=openmpi \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_pdbg b/tools/docker/Dockerfile.test_pdbg index 431795741c..5c78058849 100644 --- a/tools/docker/Dockerfile.test_pdbg +++ b/tools/docker/Dockerfile.test_pdbg @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_performance b/tools/docker/Dockerfile.test_performance index ddb5017c90..aaf6a97d82 100644 --- a/tools/docker/Dockerfile.test_performance +++ b/tools/docker/Dockerfile.test_performance @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_performance_cuda_A100 b/tools/docker/Dockerfile.test_performance_cuda_A100 index e7473d3d2f..bc905fe6c8 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_A100 +++ b/tools/docker/Dockerfile.test_performance_cuda_A100 @@ -33,11 +33,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --with-mpich=install \ --mpi-mode=mpich \ --enable-cuda=yes \ --gpu-ver=A100 \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_performance_cuda_P100 b/tools/docker/Dockerfile.test_performance_cuda_P100 index b83d86896a..0ae1059c2c 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_P100 +++ b/tools/docker/Dockerfile.test_performance_cuda_P100 @@ -33,11 +33,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --with-mpich=install \ --mpi-mode=mpich \ --enable-cuda=yes \ --gpu-ver=P100 \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_performance_cuda_V100 b/tools/docker/Dockerfile.test_performance_cuda_V100 index 2a0630876b..0a1cbf6961 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_V100 +++ b/tools/docker/Dockerfile.test_performance_cuda_V100 @@ -33,11 +33,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --with-mpich=install \ --mpi-mode=mpich \ --enable-cuda=yes \ --gpu-ver=V100 \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_phonopy b/tools/docker/Dockerfile.test_phonopy index b7a68b9a0d..e49c503652 100644 --- a/tools/docker/Dockerfile.test_phonopy +++ b/tools/docker/Dockerfile.test_phonopy @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_psmp b/tools/docker/Dockerfile.test_psmp index a40c064ab4..17368361b3 100644 --- a/tools/docker/Dockerfile.test_psmp +++ b/tools/docker/Dockerfile.test_psmp @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=mpich \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_sdbg b/tools/docker/Dockerfile.test_sdbg index 406960ce24..ede4d47398 100644 --- a/tools/docker/Dockerfile.test_sdbg +++ b/tools/docker/Dockerfile.test_sdbg @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts. diff --git a/tools/docker/Dockerfile.test_ssmp b/tools/docker/Dockerfile.test_ssmp index d8138c7143..a86e434ab1 100644 --- a/tools/docker/Dockerfile.test_ssmp +++ b/tools/docker/Dockerfile.test_ssmp @@ -20,11 +20,14 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ --install-all \ --mpi-mode=no \ --with-dbcsr \ --with-gcc=system \ + --with-tblite=no \ --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 347d11a8e2..ec963466b1 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -624,8 +624,11 @@ COPY ./tools/toolchain/scripts/VERSION \ ./tools/toolchain/scripts/get_openblas_arch.sh \ ./scripts/ COPY ./tools/toolchain/install_cp2k_toolchain.sh . +# TODO: Re-enable tblite once the dftd4 installation is fixed. +# https://github.com/cp2k/cp2k/issues/4362 RUN ./install_cp2k_toolchain.sh \ {install_args_str} + --with-tblite=no \ --dry-run # Dry-run leaves behind config files for the followup install scripts.