StartDate: 2025-06-19 06:04:19+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 3ec2d5fa32e5e419b3c4260c5ec35f9554ef57e8 CommitTime: 2025-06-19 07:53:44 +0200 CommitAuthor: Matthias Krack CommitSubject: Retrieve git commit SHA before script (#4254) #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=3ec2d5fa32e5e419b3c4260c5ec35f9554ef57e8 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 404.7MB Step 1/41 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu d9d352c11bbd: Pulling fs layer d9d352c11bbd: Verifying Checksum d9d352c11bbd: Download complete d9d352c11bbd: Pull complete Digest: sha256:b59d21599a2b151e23eea5f6602f4af4d7d31c4e236d22bf0b62b86d2e386b8f Status: Downloaded newer image for ubuntu:24.04 ---> bf16bdcff9c9 Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 1c7a82df09bf Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 2da4cf8efbed Step 4/41 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 0e7951248e58 Step 5/41 : RUN mkdir scripts ---> Using cache ---> 5d55d280aa28 Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 6cb67fe83d4f Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ddb1988d9893 Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run ---> Running in 246602d4b4e8 WARNING: (./install_cp2k_toolchain.sh, line 371) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Not using MPI, so ScaLAPACK is disabled. Not using MPI, so ELPA is disabled. Not using MPI, so PLUMED is disabled. Not using MPI, so libsmeagol is disabled. Not using MPI, so SIRIUS is disabled Not using MPI, so SpFFT is disabled Not using MPI, so SpLA is disabled Not using MPI, so COSMA is disabled Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container 246602d4b4e8 ---> aba7967b8004 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> bab3844a6ad2 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in ee7e9dbdcdba ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.29.tar.gz -O OpenBLAS-0.3.29.tar.gz OpenBLAS-0.3.29.tar.gz: OK Checksum of OpenBLAS-0.3.29.tar.gz Ok /usr/bin/ld: warning: /tmp/cclxQnDM.o: missing .note.GNU-stack section implies executable stack /usr/bin/ld: NOTE: This behaviour is deprecated and will be removed in a future version of the linker OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh cmake-3.31.7-linux-x86_64.sh: OK Checksum of cmake-3.31.7-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.7 Step cmake took 4.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.12.1.tar.gz -O ninja-v1.12.1.tar.gz ninja-v1.12.1.tar.gz: OK Checksum of ninja-v1.12.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.12.1 Step ninja took 8.00 seconds. Removing intermediate container ee7e9dbdcdba ---> 246657fae40d Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 8e5c0901b1fa Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 49325c7d9333 Removing intermediate container 49325c7d9333 ---> b9c24588fb0d Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> a08d0877df7a Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in b4d7f7c9cc57 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.29.tar.gz -O OpenBLAS-0.3.29.tar.gz OpenBLAS-0.3.29.tar.gz: OK Checksum of OpenBLAS-0.3.29.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.29 Installing OpenBLAS library for target ZEN Step openblas took 170.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 27.00 seconds. Removing intermediate container b4d7f7c9cc57 ---> f9f8d122c533 Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 128bf18fb6fc Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in b907f9c3efcb ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 60.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 874.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 674.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 7.00 seconds. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. Removing intermediate container b907f9c3efcb ---> 0fc6007adf81 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 0f23ec379bc3 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 059dd9a91ec1 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 14.00 seconds. Step scalapack took 0.00 seconds. Step cosma took 0.00 seconds. Removing intermediate container 059dd9a91ec1 ---> 3758c6eac9f9 Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> fd6d30d61ea6 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in d0e60dd8cc28 WARNING: (./scripts/stage5/install_elpa.sh, line 31) MPI is disabled, skipping ELPA installation Removing intermediate container d0e60dd8cc28 ---> d49fd67315fb Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 8802a7af0c7f Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in ee6095e6af6a ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 46.00 seconds. WARNING: (./scripts/stage6/install_plumed.sh, line 29) MPI is disabled, skipping PLUMED installation ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip -O libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-2.7.1 Step libtorch took 14.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.0.2.tar.gz -O deepmd-kit-3.0.2.tar.gz deepmd-kit-3.0.2.tar.gz: OK Checksum of deepmd-kit-3.0.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.0.2 Step deepmd took 124.00 seconds. ==================== Installing Ace ======================= wget --quiet https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz -O lammps-user-pace-v.2023.11.25.fix2.tar.gz lammps-user-pace-v.2023.11.25.fix2.tar.gz: OK Checksum of lammps-user-pace-v.2023.11.25.fix2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2 Step ace took 21.00 seconds. Removing intermediate container ee6095e6af6a ---> 578ae7a88bd9 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 11c3a818997d Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 43405b49a7df ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.5.tar.gz -O hdf5-1.14.5.tar.gz hdf5-1.14.5.tar.gz: OK Checksum of hdf5-1.14.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.5 Step hdf5 took 73.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 8.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 16.00 seconds. WARNING: (./scripts/stage7/install_libsmeagol.sh, line 27) MPI is disabled, skipping libsmeagol installation Removing intermediate container 43405b49a7df ---> 04d04ab5b330 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 85f235e3213a Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in e7a5728df540 Step pugixml took 0.00 seconds. Step spfft took 0.00 seconds. Step spla took 0.00 seconds. WARNING: (./scripts/stage8/install_sirius.sh, line 19) MPI is disabled, skipping sirius installation Step dftd4 took 0.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.5.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.5.0.tar.gz -O trexio-2.5.0.tar.gz trexio-2.5.0.tar.gz: OK Checksum of trexio-2.5.0.tar.gz Ok Step trexio took 24.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.4.0.tar.gz -O tblite-0.4.0.tar.gz tblite-0.4.0.tar.gz: OK Checksum of tblite-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.4.0 Step tblite took 22.00 seconds. Removing intermediate container e7a5728df540 ---> 33c6e233b74c Step 27/41 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 165a9502c0af Step 28/41 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 044d7f79cecc ==================== Installing DBCSR ==================== wget --quiet https://github.com/cp2k/dbcsr/releases/download/v2.8.0/dbcsr-2.8.0.tar.gz -O dbcsr-2.8.0.tar.gz dbcsr-2.8.0.tar.gz: OK Checksum of dbcsr-2.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.8.0 Step DBCSR took 35.00 seconds. Removing intermediate container 044d7f79cecc ---> 8b2ac4f94add Step 29/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 44eac50e1ed0 Step 30/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 599a5b96fd55 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 599a5b96fd55 ---> a4ade0fd16d3 Step 31/41 : WORKDIR /opt/cp2k ---> Running in 0aebcd544751 Removing intermediate container 0aebcd544751 ---> ea17119a98ff Step 32/41 : COPY ./src ./src ---> f34ed03a141c Step 33/41 : COPY ./data ./data ---> 141ab539c3da Step 34/41 : COPY ./tests ./tests ---> 79a836e1e30a Step 35/41 : COPY ./tools/build_utils ./tools/build_utils ---> 424cbc9bfb4d Step 36/41 : COPY ./cmake ./cmake ---> 538d8f92b032 Step 37/41 : COPY ./CMakeLists.txt . ---> e9d1bf8a060f Step 38/41 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_aiida.sh ./ ---> d179ff5d841e Step 39/41 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Running in d949f19b61fa ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter fatal: not a git repository (or any of the parent directories): .git -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.29 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.29/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.5") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so -- mctc-lib: Find installed package -- multicharge: Find installed package -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so;-lm;-ldl -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Torch setting CMAKE_CXX_STANDARD to 17 -- Checking for module 'trexio' -- Found trexio, version 2.5.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.29/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.29/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.5.0/include - LibTorch - extra CXX flags: -D_GLIBCXX_USE_CXX11_ABI=1 - include directories: /opt/cp2k-toolchain/install/libtorch-2.7.1/include;/opt/cp2k-toolchain/install/libtorch-2.7.1/include/torch/csrc/api/include - libraries: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so - HDF5 - version: 1.14.5 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: :libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;:libxsmmf.a;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.4.0/include;/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/GNU-13.3.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include - libraries: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.4.0/include;/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/GNU-13.3.0 - tblite libraries : - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - GRPP - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: /opt/cp2k-toolchain/install/trexio-2.5.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.5/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (5.4s) -- Generating done (0.3s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15455 files and directories currently installed.) Preparing to unpack .../0-python3.12-dev_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking python3.12-dev (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../1-libpython3.12-dev_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../2-libpython3.12t64_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking libpython3.12t64:amd64 (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../3-python3.12_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking python3.12 (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../4-libpython3.12-stdlib_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../5-python3.12-minimal_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking python3.12-minimal (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../6-libpython3.12-minimal_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Selecting previously unselected package libapparmor1:amd64. Preparing to unpack .../7-libapparmor1_4.0.1really4.0.1-0ubuntu0.24.04.4_amd64.deb ... Unpacking libapparmor1:amd64 (4.0.1really4.0.1-0ubuntu0.24.04.4) ... Selecting previously unselected package libargon2-1:amd64. Preparing to unpack .../8-libargon2-1_0~20190702+dfsg-4build1_amd64.deb ... Unpacking libargon2-1:amd64 (0~20190702+dfsg-4build1) ... Preparing to unpack .../9-libudev1_255.4-1ubuntu8.8_amd64.deb ... Unpacking libudev1:amd64 (255.4-1ubuntu8.8) over (255.4-1ubuntu8.6) ... Setting up libudev1:amd64 (255.4-1ubuntu8.8) ... Selecting previously unselected package libdevmapper1.02.1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15464 files and directories currently installed.) Preparing to unpack .../0-libdevmapper1.02.1_2%3a1.02.185-3ubuntu3.2_amd64.deb ... Unpacking libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3.2) ... Selecting previously unselected package libjson-c5:amd64. Preparing to unpack .../1-libjson-c5_0.17-1build1_amd64.deb ... Unpacking libjson-c5:amd64 (0.17-1build1) ... Selecting previously unselected package libcryptsetup12:amd64. Preparing to unpack .../2-libcryptsetup12_2%3a2.7.0-1ubuntu4.2_amd64.deb ... Unpacking libcryptsetup12:amd64 (2:2.7.0-1ubuntu4.2) ... Selecting previously unselected package libfdisk1:amd64. Preparing to unpack .../3-libfdisk1_2.39.3-9ubuntu6.2_amd64.deb ... Unpacking libfdisk1:amd64 (2.39.3-9ubuntu6.2) ... Selecting previously unselected package libkmod2:amd64. Preparing to unpack .../4-libkmod2_31+20240202-2ubuntu7.1_amd64.deb ... Unpacking libkmod2:amd64 (31+20240202-2ubuntu7.1) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../5-libsystemd-shared_255.4-1ubuntu8.8_amd64.deb ... Unpacking libsystemd-shared:amd64 (255.4-1ubuntu8.8) ... Preparing to unpack .../6-libsystemd0_255.4-1ubuntu8.8_amd64.deb ... Unpacking libsystemd0:amd64 (255.4-1ubuntu8.8) over (255.4-1ubuntu8.6) ... Setting up libsystemd0:amd64 (255.4-1ubuntu8.8) ... Selecting previously unselected package systemd-dev. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15503 files and directories currently installed.) Preparing to unpack .../systemd-dev_255.4-1ubuntu8.8_all.deb ... Unpacking systemd-dev (255.4-1ubuntu8.8) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_255.4-1ubuntu8.8_amd64.deb ... Unpacking systemd (255.4-1ubuntu8.8) ... Selecting previously unselected package adduser. Preparing to unpack .../adduser_3.137ubuntu1_all.deb ... Unpacking adduser (3.137ubuntu1) ... Setting up adduser (3.137ubuntu1) ... Selecting previously unselected package cron-daemon-common. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 16529 files and directories currently installed.) Preparing to unpack .../cron-daemon-common_3.0pl1-184ubuntu2_all.deb ... Unpacking cron-daemon-common (3.0pl1-184ubuntu2) ... Setting up libapparmor1:amd64 (4.0.1really4.0.1-0ubuntu0.24.04.4) ... Setting up libargon2-1:amd64 (0~20190702+dfsg-4build1) ... Setting up libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3.2) ... Setting up libjson-c5:amd64 (0.17-1build1) ... Setting up libcryptsetup12:amd64 (2:2.7.0-1ubuntu4.2) ... Setting up libfdisk1:amd64 (2.39.3-9ubuntu6.2) ... Setting up libkmod2:amd64 (31+20240202-2ubuntu7.1) ... Setting up libsystemd-shared:amd64 (255.4-1ubuntu8.8) ... Setting up systemd-dev (255.4-1ubuntu8.8) ... Setting up systemd (255.4-1ubuntu8.8) ... Created symlink /etc/systemd/system/getty.target.wants/getty@tty1.service → /usr/lib/systemd/system/getty@.service. Created symlink /etc/systemd/system/multi-user.target.wants/remote-fs.target → /usr/lib/systemd/system/remote-fs.target. Created symlink /etc/systemd/system/sysinit.target.wants/systemd-pstore.service → /usr/lib/systemd/system/systemd-pstore.service. Initializing machine ID from random generator. /usr/lib/tmpfiles.d/cron-daemon-common.conf:1: Failed to resolve group 'crontab': No such process /usr/lib/tmpfiles.d/systemd-network.conf:10: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd-network.conf:11: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd-network.conf:12: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd-network.conf:13: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd.conf:22: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:23: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:28: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:29: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:30: Failed to resolve group 'systemd-journal': No such process Creating group 'systemd-journal' with GID 999. Creating group 'systemd-network' with GID 998. Creating user 'systemd-network' (systemd Network Management) with UID 998 and GID 998. Setting up cron-daemon-common (3.0pl1-184ubuntu2) ... Creating group 'crontab' with GID 997. Selecting previously unselected package cron. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 16548 files and directories currently installed.) Preparing to unpack .../00-cron_3.0pl1-184ubuntu2_amd64.deb ... Unpacking cron (3.0pl1-184ubuntu2) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../01-libbsd0_0.12.1-1build1.1_amd64.deb ... Unpacking libbsd0:amd64 (0.12.1-1build1.1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../02-libedit2_3.1-20230828-1build1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20230828-1build1) ... Selecting previously unselected package libcbor0.10:amd64. Preparing to unpack .../03-libcbor0.10_0.10.2-1.2ubuntu2_amd64.deb ... Unpacking libcbor0.10:amd64 (0.10.2-1.2ubuntu2) ... Selecting previously unselected package libfido2-1:amd64. Preparing to unpack .../04-libfido2-1_1.14.0-1build3_amd64.deb ... Unpacking libfido2-1:amd64 (1.14.0-1build3) ... Selecting previously unselected package openssh-client. Preparing to unpack .../05-openssh-client_1%3a9.6p1-3ubuntu13.12_amd64.deb ... Unpacking openssh-client (1:9.6p1-3ubuntu13.12) ... Selecting previously unselected package openssh-sftp-server. Preparing to unpack .../06-openssh-sftp-server_1%3a9.6p1-3ubuntu13.12_amd64.deb ... Unpacking openssh-sftp-server (1:9.6p1-3ubuntu13.12) ... Selecting previously unselected package ucf. Preparing to unpack .../07-ucf_3.0043+nmu1_all.deb ... Moving old data out of the way Unpacking ucf (3.0043+nmu1) ... Selecting previously unselected package libwrap0:amd64. Preparing to unpack .../08-libwrap0_7.6.q-33_amd64.deb ... Unpacking libwrap0:amd64 (7.6.q-33) ... Selecting previously unselected package openssh-server. Preparing to unpack .../09-openssh-server_1%3a9.6p1-3ubuntu13.12_amd64.deb ... Unpacking openssh-server (1:9.6p1-3ubuntu13.12) ... Selecting previously unselected package libjson-perl. Preparing to unpack .../10-libjson-perl_4.10000-1_all.deb ... Unpacking libjson-perl (4.10000-1) ... Selecting previously unselected package postgresql-client-common. Preparing to unpack .../11-postgresql-client-common_257build1.1_all.deb ... Unpacking postgresql-client-common (257build1.1) ... Selecting previously unselected package ssl-cert. Preparing to unpack .../12-ssl-cert_1.1.2ubuntu1_all.deb ... Unpacking ssl-cert (1.1.2ubuntu1) ... Selecting previously unselected package postgresql-common. Preparing to unpack .../13-postgresql-common_257build1.1_all.deb ... Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' Unpacking postgresql-common (257build1.1) ... Selecting previously unselected package libelf1t64:amd64. Preparing to unpack .../14-libelf1t64_0.190-1.1ubuntu0.1_amd64.deb ... Unpacking libelf1t64:amd64 (0.190-1.1ubuntu0.1) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../15-libpopt0_1.19+dfsg-1build1_amd64.deb ... Unpacking libpopt0:amd64 (1.19+dfsg-1build1) ... Selecting previously unselected package locales. Preparing to unpack .../16-locales_2.39-0ubuntu8.4_all.deb ... Unpacking locales (2.39-0ubuntu8.4) ... Selecting previously unselected package logrotate. Preparing to unpack .../17-logrotate_3.21.0-2build1_amd64.deb ... Unpacking logrotate (3.21.0-2build1) ... Selecting previously unselected package sudo. Preparing to unpack .../18-sudo_1.9.15p5-3ubuntu5_amd64.deb ... Unpacking sudo (1.9.15p5-3ubuntu5) ... Selecting previously unselected package libnl-3-200:amd64. Preparing to unpack .../19-libnl-3-200_3.7.0-0.3build1.1_amd64.deb ... Unpacking libnl-3-200:amd64 (3.7.0-0.3build1.1) ... Selecting previously unselected package libnl-route-3-200:amd64. Preparing to unpack .../20-libnl-route-3-200_3.7.0-0.3build1.1_amd64.deb ... Unpacking libnl-route-3-200:amd64 (3.7.0-0.3build1.1) ... Selecting previously unselected package libibverbs1:amd64. Preparing to unpack .../21-libibverbs1_50.0-2ubuntu0.2_amd64.deb ... Unpacking libibverbs1:amd64 (50.0-2ubuntu0.2) ... Selecting previously unselected package ibverbs-providers:amd64. Preparing to unpack .../22-ibverbs-providers_50.0-2ubuntu0.2_amd64.deb ... Unpacking ibverbs-providers:amd64 (50.0-2ubuntu0.2) ... Selecting previously unselected package libdrm-common. Preparing to unpack .../23-libdrm-common_2.4.122-1~ubuntu0.24.04.1_all.deb ... Unpacking libdrm-common (2.4.122-1~ubuntu0.24.04.1) ... Selecting previously unselected package libdrm2:amd64. Preparing to unpack .../24-libdrm2_2.4.122-1~ubuntu0.24.04.1_amd64.deb ... Unpacking libdrm2:amd64 (2.4.122-1~ubuntu0.24.04.1) ... Selecting previously unselected package libnuma1:amd64. Preparing to unpack .../25-libnuma1_2.0.18-1build1_amd64.deb ... Unpacking libnuma1:amd64 (2.0.18-1build1) ... Selecting previously unselected package libxau6:amd64. Preparing to unpack .../26-libxau6_1%3a1.0.9-1build6_amd64.deb ... Unpacking libxau6:amd64 (1:1.0.9-1build6) ... Selecting previously unselected package libxdmcp6:amd64. Preparing to unpack .../27-libxdmcp6_1%3a1.1.3-0ubuntu6_amd64.deb ... Unpacking libxdmcp6:amd64 (1:1.1.3-0ubuntu6) ... Selecting previously unselected package libxcb1:amd64. Preparing to unpack .../28-libxcb1_1.15-1ubuntu2_amd64.deb ... Unpacking libxcb1:amd64 (1.15-1ubuntu2) ... Selecting previously unselected package libx11-data. Preparing to unpack .../29-libx11-data_2%3a1.8.7-1build1_all.deb ... Unpacking libx11-data (2:1.8.7-1build1) ... Selecting previously unselected package libx11-6:amd64. Preparing to unpack .../30-libx11-6_2%3a1.8.7-1build1_amd64.deb ... Unpacking libx11-6:amd64 (2:1.8.7-1build1) ... Selecting previously unselected package libxext6:amd64. Preparing to unpack .../31-libxext6_2%3a1.3.4-1build2_amd64.deb ... Unpacking libxext6:amd64 (2:1.3.4-1build2) ... Selecting previously unselected package erlang-base. Preparing to unpack .../32-erlang-base_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-base (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-asn1. Preparing to unpack .../33-erlang-asn1_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-crypto. Preparing to unpack .../34-erlang-crypto_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-crypto (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-public-key. Preparing to unpack .../35-erlang-public-key_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-mnesia. Preparing to unpack .../36-erlang-mnesia_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-mnesia (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-runtime-tools. Preparing to unpack .../37-erlang-runtime-tools_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-ssl. Preparing to unpack .../38-erlang-ssl_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-eldap. Preparing to unpack .../39-erlang-eldap_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-ftp. Preparing to unpack .../40-erlang-ftp_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-ftp (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-tftp. Preparing to unpack .../41-erlang-tftp_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-inets. Preparing to unpack .../42-erlang-inets_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-inets (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-snmp. Preparing to unpack .../43-erlang-snmp_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-snmp (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-os-mon. Preparing to unpack .../44-erlang-os-mon_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-parsetools. Preparing to unpack .../45-erlang-parsetools_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-syntax-tools. Preparing to unpack .../46-erlang-syntax-tools_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-tools. Preparing to unpack .../47-erlang-tools_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-tools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package erlang-xmerl. Preparing to unpack .../48-erlang-xmerl_1%3a25.3.2.8+dfsg-1ubuntu4.3_amd64.deb ... Unpacking erlang-xmerl (1:25.3.2.8+dfsg-1ubuntu4.3) ... Selecting previously unselected package libllvm17t64:amd64. Preparing to unpack .../49-libllvm17t64_1%3a17.0.6-9ubuntu1_amd64.deb ... Unpacking libllvm17t64:amd64 (1:17.0.6-9ubuntu1) ... Selecting previously unselected package libamd-comgr2:amd64. Preparing to unpack .../50-libamd-comgr2_6.0+git20231212.4510c28+dfsg-3build2_amd64.deb ... Unpacking libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3build2) ... Selecting previously unselected package libdrm-amdgpu1:amd64. Preparing to unpack .../51-libdrm-amdgpu1_2.4.122-1~ubuntu0.24.04.1_amd64.deb ... Unpacking libdrm-amdgpu1:amd64 (2.4.122-1~ubuntu0.24.04.1) ... Selecting previously unselected package libhsakmt1:amd64. Preparing to unpack .../52-libhsakmt1_5.7.0-1build1_amd64.deb ... Unpacking libhsakmt1:amd64 (5.7.0-1build1) ... Selecting previously unselected package libhsa-runtime64-1. Preparing to unpack .../53-libhsa-runtime64-1_5.7.1-2build1_amd64.deb ... Unpacking libhsa-runtime64-1 (5.7.1-2build1) ... Selecting previously unselected package libamdhip64-5. Preparing to unpack .../54-libamdhip64-5_5.7.1-3_amd64.deb ... Unpacking libamdhip64-5 (5.7.1-3) ... Selecting previously unselected package libevent-core-2.1-7t64:amd64. Preparing to unpack .../55-libevent-core-2.1-7t64_2.1.12-stable-9ubuntu2_amd64.deb ... Unpacking libevent-core-2.1-7t64:amd64 (2.1.12-stable-9ubuntu2) ... Selecting previously unselected package libevent-pthreads-2.1-7t64:amd64. Preparing to unpack .../56-libevent-pthreads-2.1-7t64_2.1.12-stable-9ubuntu2_amd64.deb ... Unpacking libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-9ubuntu2) ... Selecting previously unselected package libhwloc15:amd64. Preparing to unpack .../57-libhwloc15_2.10.0-1build1_amd64.deb ... Unpacking libhwloc15:amd64 (2.10.0-1build1) ... Selecting previously unselected package libpciaccess0:amd64. Preparing to unpack .../58-libpciaccess0_0.17-3build1_amd64.deb ... Unpacking libpciaccess0:amd64 (0.17-3build1) ... Selecting previously unselected package libmunge2:amd64. Preparing to unpack .../59-libmunge2_0.5.15-4build1_amd64.deb ... Unpacking libmunge2:amd64 (0.5.15-4build1) ... Selecting previously unselected package libxnvctrl0:amd64. Preparing to unpack .../60-libxnvctrl0_510.47.03-0ubuntu4_amd64.deb ... Unpacking libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... Selecting previously unselected package ocl-icd-libopencl1:amd64. Preparing to unpack .../61-ocl-icd-libopencl1_2.3.2-1build1_amd64.deb ... Unpacking ocl-icd-libopencl1:amd64 (2.3.2-1build1) ... Selecting previously unselected package libhwloc-plugins:amd64. Preparing to unpack .../62-libhwloc-plugins_2.10.0-1build1_amd64.deb ... Unpacking libhwloc-plugins:amd64 (2.10.0-1build1) ... Selecting previously unselected package libpmix2t64:amd64. Preparing to unpack .../63-libpmix2t64_5.0.1-4.1build1_amd64.deb ... Unpacking libpmix2t64:amd64 (5.0.1-4.1build1) ... Selecting previously unselected package libpq5:amd64. Preparing to unpack .../64-libpq5_16.9-0ubuntu0.24.04.1_amd64.deb ... Unpacking libpq5:amd64 (16.9-0ubuntu0.24.04.1) ... Selecting previously unselected package libssl-dev:amd64. Preparing to unpack .../65-libssl-dev_3.0.13-0ubuntu3.5_amd64.deb ... Unpacking libssl-dev:amd64 (3.0.13-0ubuntu3.5) ... Selecting previously unselected package libpq-dev. Preparing to unpack .../66-libpq-dev_16.9-0ubuntu0.24.04.1_amd64.deb ... Unpacking libpq-dev (16.9-0ubuntu0.24.04.1) ... Selecting previously unselected package librdmacm1t64:amd64. Preparing to unpack .../67-librdmacm1t64_50.0-2ubuntu0.2_amd64.deb ... Unpacking librdmacm1t64:amd64 (50.0-2ubuntu0.2) ... Selecting previously unselected package libslurm40t64. Preparing to unpack .../68-libslurm40t64_23.11.4-1.2ubuntu5_amd64.deb ... Unpacking libslurm40t64 (23.11.4-1.2ubuntu5) ... Selecting previously unselected package libucx0:amd64. Preparing to unpack .../69-libucx0_1.16.0+ds-5ubuntu1_amd64.deb ... Unpacking libucx0:amd64 (1.16.0+ds-5ubuntu1) ... Selecting previously unselected package liburing2:amd64. Preparing to unpack .../70-liburing2_2.5-1build1_amd64.deb ... Unpacking liburing2:amd64 (2.5-1build1) ... Selecting previously unselected package libxslt1.1:amd64. Preparing to unpack .../71-libxslt1.1_1.1.39-0exp1ubuntu0.24.04.2_amd64.deb ... Unpacking libxslt1.1:amd64 (1.1.39-0exp1ubuntu0.24.04.2) ... Selecting previously unselected package plocate. Preparing to unpack .../72-plocate_1.1.19-2ubuntu2_amd64.deb ... Unpacking plocate (1.1.19-2ubuntu2) ... Selecting previously unselected package postgresql-client-16. Preparing to unpack .../73-postgresql-client-16_16.9-0ubuntu0.24.04.1_amd64.deb ... Unpacking postgresql-client-16 (16.9-0ubuntu0.24.04.1) ... Selecting previously unselected package postgresql-16. Preparing to unpack .../74-postgresql-16_16.9-0ubuntu0.24.04.1_amd64.deb ... Unpacking postgresql-16 (16.9-0ubuntu0.24.04.1) ... Selecting previously unselected package postgresql. Preparing to unpack .../75-postgresql_16+257build1.1_all.deb ... Unpacking postgresql (16+257build1.1) ... Selecting previously unselected package python3-colorama. Preparing to unpack .../76-python3-colorama_0.4.6-4_all.deb ... Unpacking python3-colorama (0.4.6-4) ... Selecting previously unselected package python3-click. Preparing to unpack .../77-python3-click_8.1.6-2_all.deb ... Unpacking python3-click (8.1.6-2) ... Selecting previously unselected package python3-pip-whl. Preparing to unpack .../78-python3-pip-whl_24.0+dfsg-1ubuntu1.1_all.deb ... Unpacking python3-pip-whl (24.0+dfsg-1ubuntu1.1) ... Selecting previously unselected package python3-six. Preparing to unpack .../79-python3-six_1.16.0-4_all.deb ... Unpacking python3-six (1.16.0-4) ... Selecting previously unselected package python3-reentry. Preparing to unpack .../80-python3-reentry_1.3.2-1_all.deb ... Unpacking python3-reentry (1.3.2-1) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../81-python3-setuptools-whl_68.1.2-2ubuntu1.2_all.deb ... Unpacking python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Selecting previously unselected package python3.12-venv. Preparing to unpack .../82-python3.12-venv_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking python3.12-venv (3.12.3-1ubuntu0.6) ... Selecting previously unselected package python3-venv. Preparing to unpack .../83-python3-venv_3.12.3-0ubuntu2_amd64.deb ... Unpacking python3-venv (3.12.3-0ubuntu2) ... Selecting previously unselected package ssh. Preparing to unpack .../84-ssh_1%3a9.6p1-3ubuntu13.12_all.deb ... Unpacking ssh (1:9.6p1-3ubuntu13.12) ... Selecting previously unselected package hwloc-nox. Preparing to unpack .../85-hwloc-nox_2.10.0-1build1_amd64.deb ... Unpacking hwloc-nox (2.10.0-1build1) ... Selecting previously unselected package libmpich12:amd64. Preparing to unpack .../86-libmpich12_4.2.0-5build3_amd64.deb ... Unpacking libmpich12:amd64 (4.2.0-5build3) ... Selecting previously unselected package mpich. Preparing to unpack .../87-mpich_4.2.0-5build3_amd64.deb ... Unpacking mpich (4.2.0-5build3) ... Selecting previously unselected package socat. Preparing to unpack .../88-socat_1.8.0.0-4build3_amd64.deb ... Unpacking socat (1.8.0.0-4build3) ... Selecting previously unselected package rabbitmq-server. Preparing to unpack .../89-rabbitmq-server_3.12.1-1ubuntu1.2_all.deb ... Unpacking rabbitmq-server (3.12.1-1ubuntu1.2) ... Setting up libslurm40t64 (23.11.4-1.2ubuntu5) ... Setting up postgresql-client-common (257build1.1) ... Setting up libpciaccess0:amd64 (0.17-3build1) ... Setting up libxau6:amd64 (1:1.0.9-1build6) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Setting up erlang-base (1:25.3.2.8+dfsg-1ubuntu4.3) ... Created symlink /etc/systemd/system/multi-user.target.wants/epmd.service → /usr/lib/systemd/system/epmd.service. Created symlink /etc/systemd/system/sockets.target.wants/epmd.socket → /usr/lib/systemd/system/epmd.socket. Searching for services which depend on erlang and should be started... none found. Setting up python3-colorama (0.4.6-4) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1.1) ... Setting up libcbor0.10:amd64 (0.10.2-1.2ubuntu2) ... Setting up erlang-xmerl (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up cron (3.0pl1-184ubuntu2) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/multi-user.target.wants/cron.service → /usr/lib/systemd/system/cron.service. Setting up libpython3.12-minimal:amd64 (3.12.3-1ubuntu0.6) ... Setting up libpq5:amd64 (16.9-0ubuntu0.24.04.1) ... Setting up erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up python3-click (8.1.6-2) ... Setting up locales (2.39-0ubuntu8.4) ... Generating locales (this might take a while)... Generation complete. Setting up libelf1t64:amd64 (0.190-1.1ubuntu0.1) ... Setting up python3-six (1.16.0-4) ... Setting up erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libmunge2:amd64 (0.5.15-4build1) ... Setting up libwrap0:amd64 (7.6.q-33) ... Setting up libx11-data (2:1.8.7-1build1) ... Setting up ssl-cert (1.1.2ubuntu1) ... Created symlink /etc/systemd/system/multi-user.target.wants/ssl-cert.service → /usr/lib/systemd/system/ssl-cert.service. Setting up socat (1.8.0.0-4build3) ... Setting up libssl-dev:amd64 (3.0.13-0ubuntu3.5) ... Setting up libhwloc15:amd64 (2.10.0-1build1) ... Setting up sudo (1.9.15p5-3ubuntu5) ... Setting up ucf (3.0043+nmu1) ... Setting up erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libnuma1:amd64 (2.0.18-1build1) ... Setting up ocl-icd-libopencl1:amd64 (2.3.2-1build1) ... Setting up libjson-perl (4.10000-1) ... Setting up libxslt1.1:amd64 (1.1.39-0exp1ubuntu0.24.04.2) ... Setting up libnl-3-200:amd64 (3.7.0-0.3build1.1) ... Setting up erlang-mnesia (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-9ubuntu2) ... Setting up erlang-crypto (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up liburing2:amd64 (2.5-1build1) ... Setting up libfido2-1:amd64 (1.14.0-1build3) ... Setting up libbsd0:amd64 (0.12.1-1build1.1) ... Setting up libdrm-common (2.4.122-1~ubuntu0.24.04.1) ... Setting up libpopt0:amd64 (1.19+dfsg-1build1) ... Setting up logrotate (3.21.0-2build1) ... Created symlink /etc/systemd/system/timers.target.wants/logrotate.timer → /usr/lib/systemd/system/logrotate.timer. Setting up python3.12-minimal (3.12.3-1ubuntu0.6) ... Setting up libxdmcp6:amd64 (1:1.1.3-0ubuntu6) ... Setting up libxcb1:amd64 (1.15-1ubuntu2) ... Setting up libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.6) ... Setting up python3-reentry (1.3.2-1) ... Setting up erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-9ubuntu2) ... Setting up python3.12 (3.12.3-1ubuntu0.6) ... Setting up postgresql-client-16 (16.9-0ubuntu0.24.04.1) ... update-alternatives: using /usr/share/postgresql/16/man/man1/psql.1.gz to provide /usr/share/man/man1/psql.1.gz (psql.1.gz) in auto mode Setting up libedit2:amd64 (3.1-20230828-1build1) ... Setting up hwloc-nox (2.10.0-1build1) ... Setting up erlang-tools (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libpq-dev (16.9-0ubuntu0.24.04.1) ... Setting up libnl-route-3-200:amd64 (3.7.0-0.3build1.1) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.6) ... Setting up erlang-snmp (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libllvm17t64:amd64 (1:17.0.6-9ubuntu1) ... Setting up erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up postgresql-common (257build1.1) ... Creating config file /etc/postgresql-common/createcluster.conf with new version Building PostgreSQL dictionaries from installed myspell/hunspell packages... Removing obsolete dictionary files: invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/multi-user.target.wants/postgresql.service → /usr/lib/systemd/system/postgresql.service. Setting up plocate (1.1.19-2ubuntu2) ... update-alternatives: using /usr/bin/plocate to provide /usr/bin/locate (locate) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/locate.1.gz because associated file /usr/share/man/man1/plocate.1.gz (of link group locate) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man8/updatedb.8.gz because associated file /usr/share/man/man8/updatedb.plocate.8.gz (of link group locate) doesn't exist info: Selecting GID from range 100 to 999 ... info: Adding group `plocate' (GID 104) ... Initializing plocate database; this may take some time... done Created symlink /etc/systemd/system/timers.target.wants/plocate-updatedb.timer → /usr/lib/systemd/system/plocate-updatedb.timer. Setting up libdrm2:amd64 (2.4.122-1~ubuntu0.24.04.1) ... Setting up libx11-6:amd64 (2:1.8.7-1build1) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3build2) ... Setting up erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libdrm-amdgpu1:amd64 (2.4.122-1~ubuntu0.24.04.1) ... Setting up libibverbs1:amd64 (50.0-2ubuntu0.2) ... Setting up postgresql-16 (16.9-0ubuntu0.24.04.1) ... Creating new PostgreSQL cluster 16/main ... /usr/lib/postgresql/16/bin/initdb -D /var/lib/postgresql/16/main --auth-local peer --auth-host scram-sha-256 --no-instructions The files belonging to this database system will be owned by user "postgres". This user must also own the server process. The database cluster will be initialized with locale "C.UTF-8". The default database encoding has accordingly been set to "UTF8". The default text search configuration will be set to "english". Data page checksums are disabled. fixing permissions on existing directory /var/lib/postgresql/16/main ... ok creating subdirectories ... ok selecting dynamic shared memory implementation ... posix selecting default max_connections ... 100 selecting default shared_buffers ... 128MB selecting default time zone ... Etc/UTC creating configuration files ... ok running bootstrap script ... ok performing post-bootstrap initialization ... ok syncing data to disk ... ok invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up ibverbs-providers:amd64 (50.0-2ubuntu0.2) ... Setting up python3.12-venv (3.12.3-1ubuntu0.6) ... Setting up openssh-client (1:9.6p1-3ubuntu13.12) ... Setting up erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libxext6:amd64 (2:1.3.4-1build2) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.6) ... Setting up libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... Setting up erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up python3-venv (3.12.3-0ubuntu2) ... Setting up python3.12-dev (3.12.3-1ubuntu0.6) ... Setting up erlang-ftp (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up librdmacm1t64:amd64 (50.0-2ubuntu0.2) ... Setting up postgresql (16+257build1.1) ... Setting up libhsakmt1:amd64 (5.7.0-1build1) ... Setting up openssh-sftp-server (1:9.6p1-3ubuntu13.12) ... Setting up openssh-server (1:9.6p1-3ubuntu13.12) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:vF578f7BC5PBR3s20x+j/JFId01Pfg02Nxt/dL2OCnI root@d949f19b61fa (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:Bmy95Vz9btUUAlp9igY7rt6bFHAuulAyYd6oBMb/UF8 root@d949f19b61fa (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:hFBALAD16YZggzWkObH7R9k2CiAu3sjq6ElYY686OHg root@d949f19b61fa (ED25519) invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/sockets.target.wants/ssh.socket → /usr/lib/systemd/system/ssh.socket. Created symlink /etc/systemd/system/ssh.service.requires/ssh.socket → /usr/lib/systemd/system/ssh.socket. Setting up erlang-inets (1:25.3.2.8+dfsg-1ubuntu4.3) ... Setting up libhwloc-plugins:amd64 (2.10.0-1build1) ... Setting up libpmix2t64:amd64 (5.0.1-4.1build1) ... Setting up libhsa-runtime64-1 (5.7.1-2build1) ... Setting up rabbitmq-server (3.12.1-1ubuntu1.2) ... info: Selecting GID from range 100 to 999 ... info: Adding group `rabbitmq' (GID 107) ... info: Selecting UID from range 100 to 999 ... info: Adding system user `rabbitmq' (UID 103) ... info: Adding new user `rabbitmq' (UID 103) with group `rabbitmq' ... info: Not creating home directory `/var/lib/rabbitmq'. Created symlink /etc/systemd/system/multi-user.target.wants/rabbitmq-server.service → /usr/lib/systemd/system/rabbitmq-server.service. invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up ssh (1:9.6p1-3ubuntu13.12) ... Setting up libamdhip64-5 (5.7.1-3) ... Setting up libucx0:amd64 (1.16.0+ds-5ubuntu1) ... Setting up libmpich12:amd64 (4.2.0-5build3) ... Setting up mpich (4.2.0-5build3) ... update-alternatives: using /usr/bin/mpicc.mpich to provide /usr/bin/mpicc (mpi) in auto mode update-alternatives: using /usr/bin/mpirun.mpich to provide /usr/bin/mpirun (mpirun) in auto mode Processing triggers for libc-bin (2.39-0ubuntu8.4) ... ./test_aiida.sh: line 36: warning: setlocale: LC_ALL: cannot change locale (en_US.UTF-8) /bin/bash: warning: setlocale: LC_ALL: cannot change locale (en_US.UTF-8) Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. ========== Installing AiiDA-CP2K plugin ========== Processing /opt/aiida-cp2k Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting aiida-core<3.0.0,>=2.0.0 (from aiida-cp2k==2.1.1) Downloading aiida_core-2.6.4-py3-none-any.whl.metadata (11 kB) Collecting aiida-gaussian-datatypes (from aiida-cp2k==2.1.1) Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl.metadata (8.1 kB) Collecting ase (from aiida-cp2k==2.1.1) Downloading ase-3.25.0-py3-none-any.whl.metadata (4.2 kB) Collecting ruamel.yaml>=0.16.5 (from aiida-cp2k==2.1.1) Downloading ruamel.yaml-0.18.14-py3-none-any.whl.metadata (24 kB) Collecting cp2k-output-tools (from aiida-cp2k==2.1.1) Downloading cp2k_output_tools-0.5.0-py3-none-any.whl.metadata (15 kB) Collecting aiida-pseudo~=1.2 (from aiida-cp2k==2.1.1) Downloading aiida_pseudo-1.7.1-py3-none-any.whl.metadata (10 kB) Collecting upf-to-json>=0.9 (from aiida-cp2k==2.1.1) Downloading upf_to_json-1.0.0-py3-none-any.whl.metadata (3.1 kB) Collecting bumpver==2022.1119 (from aiida-cp2k==2.1.1) Downloading bumpver-2022.1119-py2.py3-none-any.whl.metadata (49 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 50.0/50.0 kB 5.3 MB/s eta 0:00:00 Collecting pgtest~=1.3 (from aiida-cp2k==2.1.1) Downloading pgtest-1.3.2-py2.py3-none-any.whl.metadata (3.3 kB) Collecting pytest~=6.0 (from aiida-cp2k==2.1.1) Downloading pytest-6.2.5-py3-none-any.whl.metadata (7.5 kB) Collecting pytest-cov~=2.11.1 (from aiida-cp2k==2.1.1) Downloading pytest_cov-2.11.1-py2.py3-none-any.whl.metadata (21 kB) Collecting coverage (from aiida-cp2k==2.1.1) Downloading coverage-7.9.1-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (8.9 kB) Collecting pre-commit~=3.6 (from aiida-cp2k==2.1.1) Downloading pre_commit-3.8.0-py2.py3-none-any.whl.metadata (1.3 kB) Collecting pathlib2 (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl.metadata (3.5 kB) Collecting toml (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading toml-0.10.2-py2.py3-none-any.whl.metadata (7.1 kB) Collecting lexid (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading lexid-2021.1006-py2.py3-none-any.whl.metadata (7.0 kB) Collecting colorama>=0.4 (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading colorama-0.4.6-py2.py3-none-any.whl.metadata (17 kB) Collecting setuptools>=45.0.0 (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading setuptools-80.9.0-py3-none-any.whl.metadata (6.6 kB) Collecting click (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading click-8.2.1-py3-none-any.whl.metadata (2.5 kB) Collecting alembic~=1.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading alembic-1.16.2-py3-none-any.whl.metadata (7.3 kB) Collecting archive-path~=0.4.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading archive_path-0.4.2-py3-none-any.whl.metadata (3.7 kB) Collecting aio-pika~=6.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading aio_pika-6.8.2-py3-none-any.whl.metadata (9.0 kB) Collecting circus~=0.18.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading circus-0.18.0-py3-none-any.whl.metadata (2.0 kB) Collecting click-spinner~=0.1.8 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading click_spinner-0.1.10-py2.py3-none-any.whl.metadata (1.5 kB) Collecting click (from bumpver==2022.1119->aiida-cp2k==2.1.1) Downloading click-8.1.8-py3-none-any.whl.metadata (2.3 kB) Collecting disk-objectstore~=1.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading disk_objectstore-1.3.0-py3-none-any.whl.metadata (4.8 kB) Collecting docstring-parser (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading docstring_parser-0.16-py3-none-any.whl.metadata (3.0 kB) Collecting graphviz~=0.19 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading graphviz-0.21-py3-none-any.whl.metadata (12 kB) Collecting ipython>=7 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading ipython-9.3.0-py3-none-any.whl.metadata (4.4 kB) Collecting jedi<0.19 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading jedi-0.18.2-py2.py3-none-any.whl.metadata (22 kB) Collecting jinja2~=3.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading jinja2-3.1.6-py3-none-any.whl.metadata (2.9 kB) Collecting kiwipy~=0.7.7 (from kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading kiwipy-0.7.8-py3-none-any.whl.metadata (7.7 kB) Collecting importlib-metadata~=6.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading importlib_metadata-6.11.0-py3-none-any.whl.metadata (4.9 kB) Collecting numpy~=1.21 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading numpy-1.26.4-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 61.0/61.0 kB 9.0 MB/s eta 0:00:00 Collecting paramiko<3.0.0,>=2.7.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading paramiko-2.12.0-py2.py3-none-any.whl.metadata (4.6 kB) Collecting plumpy~=0.21.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading plumpy-0.21.11-py3-none-any.whl.metadata (5.0 kB) Collecting pgsu~=0.2.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading pgsu-0.2.4.tar.gz (9.9 kB) Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting psutil~=5.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading psutil-5.9.8-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (21 kB) Collecting psycopg2-binary~=2.8 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading psycopg2_binary-2.9.10-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (4.9 kB) Collecting pydantic~=2.4 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading pydantic-2.11.7-py3-none-any.whl.metadata (67 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 68.0/68.0 kB 442.7 kB/s eta 0:00:00 Collecting pytz~=2021.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading pytz-2021.3-py2.py3-none-any.whl.metadata (21 kB) Collecting pyyaml~=6.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading PyYAML-6.0.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.1 kB) Collecting requests~=2.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading requests-2.32.4-py3-none-any.whl.metadata (4.9 kB) Collecting sqlalchemy~=2.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading sqlalchemy-2.0.41-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (9.6 kB) Collecting tabulate<0.10.0,>=0.8.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading tabulate-0.9.0-py3-none-any.whl.metadata (34 kB) Collecting tqdm~=4.45 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading tqdm-4.67.1-py3-none-any.whl.metadata (57 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 57.7/57.7 kB 7.1 MB/s eta 0:00:00 Collecting upf-to-json>=0.9 (from aiida-cp2k==2.1.1) Downloading upf_to_json-0.9.5-py3-none-any.whl.metadata (1.3 kB) Collecting wrapt~=1.11 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading wrapt-1.17.2-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (6.4 kB) Collecting pint<0.25.0,>=0.23.0 (from aiida-pseudo~=1.2->aiida-cp2k==2.1.1) Downloading Pint-0.24.4-py3-none-any.whl.metadata (8.5 kB) Collecting pg8000>=1.10 (from pgtest~=1.3->aiida-cp2k==2.1.1) Downloading pg8000-1.31.2-py3-none-any.whl.metadata (74 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.7/74.7 kB 12.7 MB/s eta 0:00:00 Collecting cfgv>=2.0.0 (from pre-commit~=3.6->aiida-cp2k==2.1.1) Downloading cfgv-3.4.0-py2.py3-none-any.whl.metadata (8.5 kB) Collecting identify>=1.0.0 (from pre-commit~=3.6->aiida-cp2k==2.1.1) Downloading identify-2.6.12-py2.py3-none-any.whl.metadata (4.4 kB) Collecting nodeenv>=0.11.1 (from pre-commit~=3.6->aiida-cp2k==2.1.1) Downloading nodeenv-1.9.1-py2.py3-none-any.whl.metadata (21 kB) Collecting virtualenv>=20.10.0 (from pre-commit~=3.6->aiida-cp2k==2.1.1) Downloading virtualenv-20.31.2-py3-none-any.whl.metadata (4.5 kB) Collecting attrs>=19.2.0 (from pytest~=6.0->aiida-cp2k==2.1.1) Downloading attrs-25.3.0-py3-none-any.whl.metadata (10 kB) Collecting iniconfig (from pytest~=6.0->aiida-cp2k==2.1.1) Downloading iniconfig-2.1.0-py3-none-any.whl.metadata (2.7 kB) Collecting packaging (from pytest~=6.0->aiida-cp2k==2.1.1) Downloading packaging-25.0-py3-none-any.whl.metadata (3.3 kB) Collecting pluggy<2.0,>=0.12 (from pytest~=6.0->aiida-cp2k==2.1.1) Downloading pluggy-1.6.0-py3-none-any.whl.metadata (4.8 kB) Collecting py>=1.8.2 (from pytest~=6.0->aiida-cp2k==2.1.1) Downloading py-1.11.0-py2.py3-none-any.whl.metadata (2.8 kB) Collecting ruamel.yaml.clib>=0.2.7 (from ruamel.yaml>=0.16.5->aiida-cp2k==2.1.1) Downloading ruamel.yaml.clib-0.2.12-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.7 kB) Collecting cp2k-input-tools>=0.8.0 (from aiida-gaussian-datatypes->aiida-cp2k==2.1.1) Downloading cp2k_input_tools-0.9.1-py3-none-any.whl.metadata (16 kB) Collecting scipy>=1.6.0 (from ase->aiida-cp2k==2.1.1) Downloading scipy-1.15.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 62.0/62.0 kB 10.7 MB/s eta 0:00:00 Collecting matplotlib>=3.3.4 (from ase->aiida-cp2k==2.1.1) Downloading matplotlib-3.10.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (11 kB) Collecting regex<2022.0,>=2021.4 (from cp2k-output-tools->aiida-cp2k==2.1.1) Downloading regex-2021.11.10.tar.gz (702 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 702.8/702.8 kB 22.1 MB/s eta 0:00:00 Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting aiormq<4,>=3.2.3 (from aio-pika~=6.6->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading aiormq-3.3.1-py3-none-any.whl.metadata (18 kB) Collecting yarl (from aio-pika~=6.6->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading yarl-1.20.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (73 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 73.9/73.9 kB 13.7 MB/s eta 0:00:00 Collecting Mako (from alembic~=1.2->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading mako-1.3.10-py3-none-any.whl.metadata (2.9 kB) Collecting typing-extensions>=4.12 (from alembic~=1.2->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading typing_extensions-4.14.0-py3-none-any.whl.metadata (3.0 kB) Collecting pyzmq>=17.0 (from circus~=0.18.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading pyzmq-27.0.0-cp312-abi3-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.metadata (6.0 kB) Collecting tornado>=5.0.2 (from circus~=0.18.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading tornado-6.5.1-cp39-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.8 kB) Collecting pint<0.25.0,>=0.23.0 (from aiida-pseudo~=1.2->aiida-cp2k==2.1.1) Downloading Pint-0.23-py3-none-any.whl.metadata (8.1 kB) Collecting transitions<0.10,>=0.7 (from cp2k-input-tools>=0.8.0->aiida-gaussian-datatypes->aiida-cp2k==2.1.1) Downloading transitions-0.9.2-py2.py3-none-any.whl.metadata (96 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 96.7/96.7 kB 17.4 MB/s eta 0:00:00 Collecting zipp>=0.5 (from importlib-metadata~=6.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.1) Downloading zipp-3.23.0-py3-none-any.whl.metadata (3.6 kB) Collecting decorator (from 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pure_eval-0.2.3-py3-none-any.whl (11 kB) Downloading wcwidth-0.2.13-py2.py3-none-any.whl (34 kB) Downloading pycparser-2.22-py3-none-any.whl (117 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 117.6/117.6 kB 23.9 MB/s eta 0:00:00 Building wheels for collected packages: aiida-cp2k, pgsu, regex Building wheel for aiida-cp2k (pyproject.toml): started Building wheel for aiida-cp2k (pyproject.toml): finished with status 'done' Created wheel for aiida-cp2k: filename=aiida_cp2k-2.1.1-py3-none-any.whl size=31638 sha256=8967db2736f1695f031982a1b0ede23f9ecb822712ec9dcad4f7c835a13ba165 Stored in directory: /root/.cache/pip/wheels/4e/24/a0/7a0581c360f9d500508c9c633c14cdc863134021e033029eef Building wheel for pgsu (pyproject.toml): started Building wheel for pgsu (pyproject.toml): finished with status 'done' Created wheel for pgsu: filename=pgsu-0.2.4-py3-none-any.whl size=8908 sha256=3bf09e90fc6feecbbce6948734a202c84a5f40b9848b10741f8f6d93034c77da Stored in directory: /root/.cache/pip/wheels/65/19/4f/c42b816f786077c249184fb2db88475fece5c54ca917cdb1c0 Building wheel for regex (pyproject.toml): started Building wheel for regex (pyproject.toml): finished with status 'done' Created wheel for regex: filename=regex-2021.11.10-cp312-cp312-linux_x86_64.whl size=740273 sha256=df95d0b3de617d49a73ca553442cdf2cb582890ffc3bb88927f2a6a8170407d5 Stored in directory: /root/.cache/pip/wheels/44/c1/d0/0ca63734c59075565608e726a561ed36b95b201cc00a9634dd Successfully built aiida-cp2k pgsu regex Installing collected packages: wcwidth, upf-to-json, regex, pytz, pure-eval, ptyprocess, pamqp, distlib, click-spinner, asn1crypto, zipp, wrapt, urllib3, typing-extensions, traitlets, tqdm, tornado, toml, tabulate, six, shortuuid, setuptools, scramp, ruamel.yaml.clib, pyzmq, pyyaml, pyparsing, pygments, pycparser, py, psycopg2-binary, psutil, propcache, prompt_toolkit, pluggy, platformdirs, pillow, pexpect, parso, packaging, numpy, nodeenv, nest_asyncio, multidict, MarkupSafe, lexid, kiwisolver, iniconfig, idna, identify, greenlet, graphviz, fonttools, filelock, executing, docstring-parser, decorator, cycler, coverage, colorama, click, charset_normalizer, cfgv, certifi, bcrypt, attrs, async-generator, asttokens, archive-path, annotated-types, yarl, virtualenv, typing-inspection, transitions, stack_data, sqlalchemy, scipy, ruamel.yaml, requests, python-dateutil, pytest, pydantic-core, pint, pgsu, pathlib2, matplotlib-inline, Mako, jinja2, jedi, ipython-pygments-lexers, importlib-metadata, deprecation, cp2k-output-tools, contourpy, circus, cffi, pytray, pytest-cov, pynacl, pydantic, pre-commit, pg8000, matplotlib, ipython, disk-objectstore, cryptography, bumpver, alembic, aiormq, pgtest, paramiko, kiwipy, cp2k-input-tools, ase, aio-pika, plumpy, aiida-core, aiida-pseudo, aiida-gaussian-datatypes, aiida-cp2k Successfully installed Mako-1.3.10 MarkupSafe-3.0.2 aiida-core-2.6.4 aiida-cp2k-2.1.1 aiida-gaussian-datatypes-0.5.1 aiida-pseudo-1.7.1 aio-pika-6.8.1 aiormq-3.3.1 alembic-1.16.2 annotated-types-0.7.0 archive-path-0.4.2 ase-3.25.0 asn1crypto-1.5.1 asttokens-3.0.0 async-generator-1.10 attrs-25.3.0 bcrypt-4.3.0 bumpver-2022.1119 certifi-2025.6.15 cffi-1.17.1 cfgv-3.4.0 charset_normalizer-3.4.2 circus-0.18.0 click-8.1.8 click-spinner-0.1.10 colorama-0.4.6 contourpy-1.3.2 coverage-7.9.1 cp2k-input-tools-0.9.1 cp2k-output-tools-0.5.0 cryptography-45.0.4 cycler-0.12.1 decorator-5.2.1 deprecation-2.1.0 disk-objectstore-1.3.0 distlib-0.3.9 docstring-parser-0.16 executing-2.2.0 filelock-3.18.0 fonttools-4.58.4 graphviz-0.21 greenlet-3.2.3 identify-2.6.12 idna-3.10 importlib-metadata-6.11.0 iniconfig-2.1.0 ipython-9.3.0 ipython-pygments-lexers-1.1.1 jedi-0.18.2 jinja2-3.1.6 kiwipy-0.7.8 kiwisolver-1.4.8 lexid-2021.1006 matplotlib-3.10.3 matplotlib-inline-0.1.7 multidict-6.5.0 nest_asyncio-1.6.0 nodeenv-1.9.1 numpy-1.26.4 packaging-25.0 pamqp-2.3.0 paramiko-2.12.0 parso-0.8.4 pathlib2-2.3.7.post1 pexpect-4.9.0 pg8000-1.31.2 pgsu-0.2.4 pgtest-1.3.2 pillow-11.2.1 pint-0.23 platformdirs-4.3.8 pluggy-1.6.0 plumpy-0.21.11 pre-commit-3.8.0 prompt_toolkit-3.0.51 propcache-0.3.2 psutil-5.9.8 psycopg2-binary-2.9.10 ptyprocess-0.7.0 pure-eval-0.2.3 py-1.11.0 pycparser-2.22 pydantic-2.11.7 pydantic-core-2.33.2 pygments-2.19.1 pynacl-1.5.0 pyparsing-3.2.3 pytest-6.2.5 pytest-cov-2.11.1 python-dateutil-2.9.0.post0 pytray-0.3.4 pytz-2021.3 pyyaml-6.0.2 pyzmq-27.0.0 regex-2021.11.10 requests-2.32.4 ruamel.yaml-0.18.14 ruamel.yaml.clib-0.2.12 scipy-1.15.3 scramp-1.4.5 setuptools-80.9.0 shortuuid-1.0.13 six-1.17.0 sqlalchemy-2.0.41 stack_data-0.6.3 tabulate-0.9.0 toml-0.10.2 tornado-6.5.1 tqdm-4.67.1 traitlets-5.14.3 transitions-0.9.2 typing-extensions-4.14.0 typing-inspection-0.4.1 upf-to-json-0.9.5 urllib3-2.5.0 virtualenv-20.31.2 wcwidth-0.2.13 wrapt-1.17.2 yarl-1.20.1 zipp-3.23.0 ========== Configuring AiiDA ========== * Starting RabbitMQ Messaging Server rabbitmq-server ...done. * Starting PostgreSQL 16 database server ...done. /opt/venv/lib/python3.12/site-packages/aiida/manage/configuration/settings.py:60: UserWarning: Creating AiiDA configuration folder `/home/ubuntu/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') Report: Option `--use-postgres` not enabled: configuring the profile to use SQLite. Report: RabbitMQ server detected: configuring the profile with a broker. Report: Initialising the storage backend. Report: Storage initialisation completed. Success: Created new profile `presto`. Success: Configured the localhost as a computer. ========== Running AiiDA-CP2K Tests ========== ============================= test session starts ============================== platform linux -- Python 3.12.3, pytest-6.2.5, py-1.11.0, pluggy-1.6.0 rootdir: /opt/aiida-cp2k, configfile: pyproject.toml plugins: cov-2.11.1 collected 59 items / 1 deselected / 58 selected examples/gaussian_datatypes/example_automatic.py . [ 1%] examples/gaussian_datatypes/example_explicit.py . [ 3%] examples/single_calculations/example_bands.py . [ 5%] examples/single_calculations/example_dft.py . [ 6%] examples/single_calculations/example_dft_atomic_kinds.py . [ 8%] examples/single_calculations/example_failure.py . [ 10%] examples/single_calculations/example_geopt.py . [ 12%] examples/single_calculations/example_geopt_advanced_parser.py . [ 13%] examples/single_calculations/example_max_error.py . [ 15%] examples/single_calculations/example_mm.py . [ 17%] examples/single_calculations/example_mm_md.py . [ 18%] examples/single_calculations/example_multiple_force_eval.py . [ 20%] examples/single_calculations/example_no_struct.py . [ 22%] examples/single_calculations/example_precision.py . [ 24%] examples/single_calculations/example_restart.py . [ 25%] examples/single_calculations/example_structure_through_file.py . [ 27%] examples/workchains/example_base_energy_restart.py . [ 29%] examples/workchains/example_base_failed_restart.py . [ 31%] examples/workchains/example_base_geo_opt_ignore_converge_restart.py . [ 32%] examples/workchains/example_base_geoopt_restart.py . [ 34%] examples/workchains/example_base_md_restart.py . [ 36%] test/test_datatype_helpers.py .... [ 43%] test/test_gaussian_datatypes.py ........ [ 56%] test/test_input_generator.py ......... [ 72%] test/test_parser.py ............... [ 98%] test/test_xyz.py . [100%] =============================== warnings summary =============================== ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:689: 28 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:689: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead and isinstance(item.value, ast.Str) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:691: 28 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:691: DeprecationWarning: Attribute s is deprecated and will be removed in Python 3.14; use value instead doc = item.value.s ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:958: 67 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:958: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead inlocs = ast.Compare(ast.Str(name.id), [ast.In()], [locs]) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:961: 67 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:961: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead expr = ast.IfExp(test, self.display(name), ast.Str(name.id)) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:933: 38 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:933: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead assertmsg = ast.Str("") ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:935: 58 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:935: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead template = ast.BinOp(assertmsg, ast.Add(), ast.Str(explanation)) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:823: 265 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:823: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead keys = [ast.Str(key) for key in current.keys()] ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:947: 58 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:947: DeprecationWarning: ast.NameConstant is deprecated and will be removed in Python 3.14; use ast.Constant instead clear = ast.Assign(variables, ast.NameConstant(None)) ../venv/lib/python3.12/site-packages/aio_pika/message.py:67 /opt/venv/lib/python3.12/site-packages/aio_pika/message.py:67: DeprecationWarning: datetime.datetime.utcfromtimestamp() is deprecated and scheduled for removal in a future version. Use timezone-aware objects to represent datetimes in UTC: datetime.datetime.fromtimestamp(timestamp, datetime.UTC). ZERO_TIME = datetime.utcfromtimestamp(0) ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:54 /opt/venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:54: AiidaDeprecationWarning: The module `aiida.manage.tests.pytest_fixtures` is deprecated, please use `aiida.tools.pytest_fixtures` instead. (this will be removed in v3) warn_deprecation( ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1071: 50 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1071: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead syms.append(ast.Str(sym)) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1073: 50 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1073: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead expls.append(ast.Str(expl)) examples/gaussian_datatypes/example_automatic.py::example_gdt /opt/venv/lib/python3.12/site-packages/aiida/manage/configuration/settings.py:60: UserWarning: Creating AiiDA configuration folder `/tmp/pytest-of-ubuntu/pytest-0/config0/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') examples/gaussian_datatypes/example_automatic.py::example_gdt /opt/venv/lib/python3.12/site-packages/pgtest/pgtest.py:559: DeprecationWarning: datetime.datetime.utcnow() is deprecated and scheduled for removal in a future version. Use timezone-aware objects to represent datetimes in UTC: datetime.datetime.now(datetime.UTC). endtime = datetime.datetime.utcnow() + datetime.timedelta(seconds=wait) examples/gaussian_datatypes/example_automatic.py::example_gdt /opt/venv/lib/python3.12/site-packages/pgtest/pgtest.py:562: DeprecationWarning: datetime.datetime.utcnow() is deprecated and scheduled for removal in a future version. Use timezone-aware objects to represent datetimes in UTC: datetime.datetime.now(datetime.UTC). if datetime.datetime.utcnow() > endtime: examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 2 warnings examples/workchains/example_base_energy_restart.py: 1 warning examples/workchains/example_base_failed_restart.py: 1 warning examples/workchains/example_base_geo_opt_ignore_converge_restart.py: 5 warnings examples/workchains/example_base_geoopt_restart.py: 6 warnings examples/workchains/example_base_md_restart.py: 5 warnings test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/backend.py:271: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed with session.begin_nested() as savepoint: examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:51: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("name", name) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:52: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("element", element) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:53: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("tags", tags) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:54: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("aliases", aliases) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:55: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("n_el", n_el) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:56: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("blocks", blocks) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:57: AiidaDeprecationWarning: `BasisSet.set_attribute` is deprecated, use `BasisSet.base.attributes.set` instead. (this will be removed in v3) self.set_attribute("version", version) examples/gaussian_datatypes/example_automatic.py: 5 warnings examples/gaussian_datatypes/example_explicit.py: 4 warnings test/test_gaussian_datatypes.py: 35 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:102: AiidaDeprecationWarning: `BasisSet.get_attribute` is deprecated, use `BasisSet.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("element", None) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:72: AiidaDeprecationWarning: `Pseudopotential.set_attribute` is deprecated, use `Pseudopotential.base.attributes.set` instead. (this will be removed in v3) self.set_attribute(attr, locals()[attr]) examples/gaussian_datatypes/example_automatic.py: 4 warnings examples/gaussian_datatypes/example_explicit.py: 4 warnings test/test_gaussian_datatypes.py: 29 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:117: AiidaDeprecationWarning: `Pseudopotential.get_attribute` is deprecated, use `Pseudopotential.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("element", None) examples/gaussian_datatypes/example_automatic.py: 4 warnings examples/gaussian_datatypes/example_explicit.py: 4 warnings examples/single_calculations/example_bands.py: 4 warnings examples/single_calculations/example_dft.py: 4 warnings examples/single_calculations/example_dft_atomic_kinds.py: 5 warnings examples/single_calculations/example_failure.py: 3 warnings examples/single_calculations/example_geopt.py: 6 warnings examples/single_calculations/example_geopt_advanced_parser.py: 6 warnings examples/single_calculations/example_max_error.py: 5 warnings examples/single_calculations/example_mm.py: 4 warnings examples/single_calculations/example_mm_md.py: 6 warnings examples/single_calculations/example_multiple_force_eval.py: 4 warnings examples/single_calculations/example_no_struct.py: 4 warnings examples/single_calculations/example_precision.py: 6 warnings examples/single_calculations/example_restart.py: 11 warnings examples/single_calculations/example_structure_through_file.py: 4 warnings examples/workchains/example_base_energy_restart.py: 4 warnings examples/workchains/example_base_failed_restart.py: 4 warnings examples/workchains/example_base_geo_opt_ignore_converge_restart.py: 12 warnings examples/workchains/example_base_geoopt_restart.py: 14 warnings examples/workchains/example_base_md_restart.py: 13 warnings test/test_datatype_helpers.py: 8 warnings test/test_gaussian_datatypes.py: 23 warnings /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/utils.py:84: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation. Consider using ``no_autoflush`` context manager if this warning happended while initializing objects.) return getattr(self._model, item) examples/gaussian_datatypes/example_automatic.py: 5 warnings examples/gaussian_datatypes/example_explicit.py: 4 warnings test/test_gaussian_datatypes.py: 36 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:111: AiidaDeprecationWarning: `BasisSet.get_attribute` is deprecated, use `BasisSet.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("name", None) examples/gaussian_datatypes/example_automatic.py: 5 warnings examples/gaussian_datatypes/example_explicit.py: 4 warnings test/test_gaussian_datatypes.py: 34 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:126: AiidaDeprecationWarning: `Pseudopotential.get_attribute` is deprecated, use `Pseudopotential.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("name", None) examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning examples/single_calculations/example_bands.py: 1 warning examples/single_calculations/example_dft.py: 1 warning examples/single_calculations/example_dft_atomic_kinds.py: 1 warning examples/single_calculations/example_failure.py: 1 warning examples/single_calculations/example_geopt.py: 1 warning examples/single_calculations/example_geopt_advanced_parser.py: 1 warning examples/single_calculations/example_max_error.py: 1 warning examples/single_calculations/example_mm.py: 1 warning examples/single_calculations/example_mm_md.py: 1 warning examples/single_calculations/example_multiple_force_eval.py: 1 warning examples/single_calculations/example_no_struct.py: 1 warning examples/single_calculations/example_precision.py: 1 warning examples/single_calculations/example_restart.py: 2 warnings examples/single_calculations/example_structure_through_file.py: 1 warning examples/workchains/example_base_energy_restart.py: 1 warning examples/workchains/example_base_failed_restart.py: 1 warning examples/workchains/example_base_geo_opt_ignore_converge_restart.py: 1 warning examples/workchains/example_base_geoopt_restart.py: 1 warning examples/workchains/example_base_md_restart.py: 1 warning test/test_datatype_helpers.py: 8 warnings test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/querybuilder/main.py:182: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation. Consider using ``no_autoflush`` context manager if this warning happended while initializing objects.) result = build.query.count() examples/gaussian_datatypes/example_automatic.py: 3 warnings examples/gaussian_datatypes/example_explicit.py: 3 warnings test/test_gaussian_datatypes.py: 25 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:138: AiidaDeprecationWarning: `BasisSet.get_attribute` is deprecated, use `BasisSet.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("version", None) examples/gaussian_datatypes/example_automatic.py::example_gdt examples/gaussian_datatypes/example_explicit.py::example_gdt /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/backend.py:271: SAWarning: Object of type not in session, add operation along 'DbComputer.dbnodes' will not proceed with session.begin_nested() as savepoint: examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 2 warnings test/test_gaussian_datatypes.py: 17 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:82: AiidaDeprecationWarning: `BasisSet.attributes` is deprecated, use `BasisSet.base.attributes.all` instead. (this will be removed in v3) _dict2basissetdata(self.attributes) examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 3 warnings test/test_gaussian_datatypes.py: 22 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:120: AiidaDeprecationWarning: `BasisSet.get_attribute` is deprecated, use `BasisSet.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("aliases", []) examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 2 warnings test/test_gaussian_datatypes.py: 17 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:129: AiidaDeprecationWarning: `BasisSet.get_attribute` is deprecated, use `BasisSet.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("tags", []) examples/gaussian_datatypes/example_automatic.py: 3 warnings examples/gaussian_datatypes/example_explicit.py: 3 warnings test/test_gaussian_datatypes.py: 24 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:153: AiidaDeprecationWarning: `Pseudopotential.get_attribute` is deprecated, use `Pseudopotential.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("version", None) examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 2 warnings test/test_gaussian_datatypes.py: 16 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:97: AiidaDeprecationWarning: `Pseudopotential.attributes` is deprecated, use `Pseudopotential.base.attributes.all` instead. (this will be removed in v3) _dict2pseudodata(self.attributes) examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 3 warnings test/test_gaussian_datatypes.py: 20 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:135: AiidaDeprecationWarning: `Pseudopotential.get_attribute` is deprecated, use `Pseudopotential.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("aliases", []) examples/gaussian_datatypes/example_automatic.py: 2 warnings examples/gaussian_datatypes/example_explicit.py: 2 warnings test/test_gaussian_datatypes.py: 16 warnings /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:144: AiidaDeprecationWarning: `Pseudopotential.get_attribute` is deprecated, use `Pseudopotential.base.attributes.get` instead. (this will be removed in v3) return self.get_attribute("tags", []) examples/gaussian_datatypes/example_automatic.py::example_gdt examples/gaussian_datatypes/example_explicit.py::example_gdt test/test_gaussian_datatypes.py::test_validation test/test_gaussian_datatypes.py::test_validation_mfe test/test_gaussian_datatypes.py::test_without_kinds test/test_gaussian_datatypes.py::test_multiple_kinds test/test_gaussian_datatypes.py::test_multiple_kinds_auto /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/basisset/data.py:301: AiidaDeprecationWarning: `BasisSet.attributes` is deprecated, use `BasisSet.base.attributes.all` instead. (this will be removed in v3) for line in _dict2basissetdata(self.attributes).cp2k_format_line_iter(): examples/gaussian_datatypes/example_automatic.py::example_gdt examples/gaussian_datatypes/example_explicit.py::example_gdt test/test_gaussian_datatypes.py::test_validation test/test_gaussian_datatypes.py::test_validation_mfe test/test_gaussian_datatypes.py::test_without_kinds test/test_gaussian_datatypes.py::test_multiple_kinds test/test_gaussian_datatypes.py::test_multiple_kinds_auto /opt/venv/lib/python3.12/site-packages/aiida_gaussian_datatypes/pseudopotential/data.py:337: AiidaDeprecationWarning: `Pseudopotential.attributes` is deprecated, use `Pseudopotential.base.attributes.all` instead. (this will be removed in v3) for line in _dict2pseudodata(self.attributes).cp2k_format_line_iter(): examples/gaussian_datatypes/example_automatic.py: 1 warning examples/gaussian_datatypes/example_explicit.py: 1 warning examples/single_calculations/example_bands.py: 1 warning examples/single_calculations/example_dft.py: 1 warning examples/single_calculations/example_dft_atomic_kinds.py: 1 warning examples/single_calculations/example_failure.py: 1 warning examples/single_calculations/example_geopt.py: 1 warning examples/single_calculations/example_geopt_advanced_parser.py: 1 warning examples/single_calculations/example_max_error.py: 1 warning examples/single_calculations/example_mm.py: 1 warning examples/single_calculations/example_mm_md.py: 1 warning examples/single_calculations/example_multiple_force_eval.py: 1 warning examples/single_calculations/example_no_struct.py: 1 warning examples/single_calculations/example_precision.py: 1 warning examples/single_calculations/example_restart.py: 2 warnings examples/single_calculations/example_structure_through_file.py: 1 warning examples/workchains/example_base_energy_restart.py: 1 warning examples/workchains/example_base_failed_restart.py: 1 warning examples/workchains/example_base_geo_opt_ignore_converge_restart.py: 2 warnings examples/workchains/example_base_geoopt_restart.py: 2 warnings examples/workchains/example_base_md_restart.py: 2 warnings test/test_gaussian_datatypes.py: 5 warnings /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/utils.py:84: SAWarning: Object of type not in session, add operation along 'DbComputer.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation. Consider using ``no_autoflush`` context manager if this warning happended while initializing objects.) return getattr(self._model, item) examples/single_calculations/example_bands.py: 1 warning examples/single_calculations/example_dft.py: 1 warning examples/single_calculations/example_dft_atomic_kinds.py: 1 warning examples/single_calculations/example_failure.py: 1 warning examples/single_calculations/example_geopt.py: 1 warning examples/single_calculations/example_geopt_advanced_parser.py: 1 warning examples/single_calculations/example_max_error.py: 1 warning examples/single_calculations/example_mm.py: 1 warning examples/single_calculations/example_mm_md.py: 1 warning examples/single_calculations/example_multiple_force_eval.py: 1 warning examples/single_calculations/example_no_struct.py: 1 warning examples/single_calculations/example_precision.py: 1 warning examples/single_calculations/example_restart.py: 2 warnings examples/single_calculations/example_structure_through_file.py: 1 warning test/test_gaussian_datatypes.py: 8 warnings /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/nodes.py:224: SAWarning: Object of type not in session, add operation along 'DbComputer.dbnodes' will not proceed session.commit() examples/single_calculations/example_dft_atomic_kinds.py::example_dft_atomic_kinds examples/single_calculations/example_max_error.py::example_dft examples/single_calculations/example_restart.py::example_restart examples/workchains/example_base_geoopt_restart.py::example_base examples/workchains/example_base_md_restart.py::example_base /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/utils.py:119: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed self.session.commit() test/test_gaussian_datatypes.py::test_validation test/test_gaussian_datatypes.py::test_validation_fail test/test_gaussian_datatypes.py::test_validation_unused[multiple_o] test/test_gaussian_datatypes.py::test_validation_mfe_noauto test/test_gaussian_datatypes.py::test_validation_mfe test/test_gaussian_datatypes.py::test_without_kinds test/test_gaussian_datatypes.py::test_multiple_kinds test/test_gaussian_datatypes.py::test_multiple_kinds_auto /opt/venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:384: AiidaDeprecationWarning: the clear_database_after_test fixture is deprecated, use aiida_profile_clean instead (this will be removed in v3) warn_deprecation('the clear_database_after_test fixture is deprecated, use aiida_profile_clean instead', version=3) ../venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:428 /opt/venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:428: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/nodeids config.cache.set("cache/nodeids", sorted(self.cached_nodeids)) ../venv/lib/python3.12/site-packages/_pytest/stepwise.py:49 /opt/venv/lib/python3.12/site-packages/_pytest/stepwise.py:49: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/stepwise session.config.cache.set(STEPWISE_CACHE_DIR, []) -- Docs: https://docs.pytest.org/en/stable/warnings.html ========= 58 passed, 1 deselected, 1468 warnings in 254.71s (0:04:14) ========== Summary: aiida-cp2k commit c6b973e works fine. Status: OK Removing intermediate container d949f19b61fa ---> 9de0520cff3d Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 436498f2ddc0 Removing intermediate container 436498f2ddc0 ---> 247d25545718 Step 41/41 : ENTRYPOINT [] ---> Running in eaeabf67a37a Removing intermediate container eaeabf67a37a ---> 5fc532d8d463 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 5fc532d8d463 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### EndDate: 2025-06-19 07:01:18+00:00