StartDate: 2024-12-14 06:09:10+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 1b0ef63ba5ff63e90e6426ec3b8f5b2d8cb04ec0 CommitTime: 2024-12-13 19:08:01 +0100 CommitAuthor: Matthias Krack CommitSubject: OpenMPI 5.0.5 -> 5.0.6 #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=1b0ef63ba5ff63e90e6426ec3b8f5b2d8cb04ec0 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 400.1MB Step 1/16 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu de44b265507a: Pulling fs layer de44b265507a: Verifying Checksum de44b265507a: Download complete de44b265507a: Pull complete Digest: sha256:80dd3c3b9c6cecb9f1667e9290b3bc61b78c2678c02cbdae5f0fea92cc6734ab Status: Downloaded newer image for ubuntu:24.04 ---> b1d9df8ab815 Step 2/16 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake less nano make ninja-build wget python3 ca-certificates gcc-13 g++-13 gfortran-13 libfftw3-dev libopenblas-dev libint2-dev libxc-dev libxsmm-dev libspglib-f08-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 13b2763f03b6 Step 3/16 : RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran ---> Using cache ---> b0cfbe387d69 Step 4/16 : COPY ./tools/docker/scripts/install_dbcsr.sh ./ ---> Using cache ---> 3c6f4720b3b9 Step 5/16 : RUN ./install_dbcsr.sh ---> Using cache ---> e462d636b2ea Step 6/16 : WORKDIR /opt/cp2k ---> Using cache ---> 4eb6a16dd930 Step 7/16 : COPY ./src ./src ---> Using cache ---> bb39af519b94 Step 8/16 : COPY ./data ./data ---> Using cache ---> 9007defba5c9 Step 9/16 : COPY ./tests ./tests ---> Using cache ---> ad359ef4eb15 Step 10/16 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> e7b19d753d35 Step 11/16 : COPY ./cmake ./cmake ---> Using cache ---> ea776ce86b1b Step 12/16 : COPY ./CMakeLists.txt . ---> Using cache ---> 28458a2b6b2d Step 13/16 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_aiida.sh ./ ---> Using cache ---> 10f15ceec1dc Step 14/16 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Using cache ---> 9f6260750101 Step 15/16 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Using cache ---> 4dcb69302806 Step 16/16 : ENTRYPOINT [] ---> Using cache ---> 12d4925982a0 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 12d4925982a0 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.2.0 -- The C compiler identification is GNU 13.2.0 -- The CXX compiler identification is GNU 13.2.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/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/local/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 (found version "3.12.3") found components: Interpreter -- Checking for module 'openblas' -- Found openblas, version 0.3.26 -- Found OpenBLAS: /usr/include/x86_64-linux-gnu -- Found Blas: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Found Lapack: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /usr/include -- Using libxsmm for Small Matrix Multiplication -- 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") -- Checking for modules 'libxcf03;libxc>=6' -- Package dependency requirement 'libxc >= 6' could not be satisfied. Package 'libxc' has version '5.2.3', required version is '>= 6' -- Found LibXC: ON (Required is exact version "6") -- 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: /usr/include -- Checking for module 'libint2' -- Found libint2, version 2.7.2 -- Found Libint2: /usr/include;/usr/include/libint2;/usr/include/eigen3 -- 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 AND LAPACK - vendor : OpenBLAS - include directories : - libraries : /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - LIBXC (note to package managers : libxc can be build with cmake as well) - include directories : /usr/include - libraries : /usr/lib/x86_64-linux-gnu/libxcf03.so;/usr/lib/x86_64-linux-gnu/libxc.so - FFTW3 - include directories : /usr/include - libraries : /usr/lib/x86_64-linux-gnu/libfftw3.so - libxsmm - include directories : /usr/include - libraries : /usr/lib/libxsmmext.a;/usr/lib/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;/usr/lib/libxsmmf.a;/usr/lib/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 - libint2 - include directories : /usr/include;/usr/include/libint2;/usr/include/eigen3 - libraries : /usr/lib/x86_64-linux-gnu/libint2.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - DFTD4 - SIRIUS - SPGLIB - COSMA - SPLA - GPU acceleration is disabled - ELPA - DLAF - PLUMED - QUIP - LIBVORI - PEXSI - SUPERLU - libtorch 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 (3.3s) -- Generating done (0.2s) -- Build files have been written to: /opt/cp2k/build Compiling cp2k...done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1: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 ... 31248 files and directories currently installed.) Preparing to unpack .../00-libapparmor1_4.0.1really4.0.1-0ubuntu0.24.04.3_amd64.deb ... Unpacking libapparmor1:amd64 (4.0.1really4.0.1-0ubuntu0.24.04.3) ... Selecting previously unselected package libargon2-1:amd64. Preparing to unpack .../01-libargon2-1_0~20190702+dfsg-4build1_amd64.deb ... Unpacking libargon2-1:amd64 (0~20190702+dfsg-4build1) ... Selecting previously unselected package libdevmapper1.02.1:amd64. Preparing to unpack .../02-libdevmapper1.02.1_2%3a1.02.185-3ubuntu3.1_amd64.deb ... Unpacking libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3.1) ... Selecting previously unselected package libjson-c5:amd64. Preparing to unpack .../03-libjson-c5_0.17-1build1_amd64.deb ... Unpacking libjson-c5:amd64 (0.17-1build1) ... Selecting previously unselected package libcryptsetup12:amd64. Preparing to unpack .../04-libcryptsetup12_2%3a2.7.0-1ubuntu4.1_amd64.deb ... Unpacking libcryptsetup12:amd64 (2:2.7.0-1ubuntu4.1) ... Selecting previously unselected package libfdisk1:amd64. Preparing to unpack .../05-libfdisk1_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking libfdisk1:amd64 (2.39.3-9ubuntu6.1) ... Selecting previously unselected package libkmod2:amd64. Preparing to unpack .../06-libkmod2_31+20240202-2ubuntu7_amd64.deb ... Unpacking libkmod2:amd64 (31+20240202-2ubuntu7) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../07-libsystemd-shared_255.4-1ubuntu8.4_amd64.deb ... Unpacking libsystemd-shared:amd64 (255.4-1ubuntu8.4) ... Selecting previously unselected package systemd-dev. Preparing to unpack .../08-systemd-dev_255.4-1ubuntu8.4_all.deb ... Unpacking systemd-dev (255.4-1ubuntu8.4) ... Selecting previously unselected package systemd. Preparing to unpack .../09-systemd_255.4-1ubuntu8.4_amd64.deb ... Unpacking systemd (255.4-1ubuntu8.4) ... Selecting previously unselected package adduser. Preparing to unpack .../10-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 ... 32322 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 (4.0.1really4.0.1-0ubuntu0.24.04.3) ... Setting up libargon2-1:amd64 (0~20190702+dfsg-4build1) ... Setting up libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3.1) ... Setting up libjson-c5:amd64 (0.17-1build1) ... Setting up libcryptsetup12:amd64 (2:2.7.0-1ubuntu4.1) ... Setting up libfdisk1:amd64 (2.39.3-9ubuntu6.1) ... Setting up libkmod2:amd64 (31+20240202-2ubuntu7) ... Setting up libsystemd-shared:amd64 (255.4-1ubuntu8.4) ... Setting up systemd-dev (255.4-1ubuntu8.4) ... Setting up systemd (255.4-1ubuntu8.4) ... 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 ... 32341 files and directories currently installed.) Preparing to unpack .../000-cron_3.0pl1-184ubuntu2_amd64.deb ... Unpacking cron (3.0pl1-184ubuntu2) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../001-libbsd0_0.12.1-1build1_amd64.deb ... Unpacking libbsd0:amd64 (0.12.1-1build1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../002-libedit2_3.1-20230828-1build1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20230828-1build1) ... Selecting previously unselected package libcbor0.10:amd64. Preparing to unpack .../003-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 .../004-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 .../005-openssh-client_1%3a9.6p1-3ubuntu13.5_amd64.deb ... Unpacking openssh-client (1:9.6p1-3ubuntu13.5) ... Selecting previously unselected package openssh-sftp-server. Preparing to unpack .../006-openssh-sftp-server_1%3a9.6p1-3ubuntu13.5_amd64.deb ... Unpacking openssh-sftp-server (1:9.6p1-3ubuntu13.5) ... Selecting previously unselected package ucf. Preparing to unpack .../007-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 .../008-libwrap0_7.6.q-33_amd64.deb ... Unpacking libwrap0:amd64 (7.6.q-33) ... Selecting previously unselected package openssh-server. Preparing to unpack .../009-openssh-server_1%3a9.6p1-3ubuntu13.5_amd64.deb ... Unpacking openssh-server (1:9.6p1-3ubuntu13.5) ... Selecting previously unselected package perl-modules-5.38. Preparing to unpack .../010-perl-modules-5.38_5.38.2-3.2build2_all.deb ... Unpacking perl-modules-5.38 (5.38.2-3.2build2) ... Selecting previously unselected package libgdbm6t64:amd64. Preparing to unpack .../011-libgdbm6t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm6t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libgdbm-compat4t64:amd64. Preparing to unpack .../012-libgdbm-compat4t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libperl5.38t64:amd64. Preparing to unpack .../013-libperl5.38t64_5.38.2-3.2build2_amd64.deb ... Unpacking libperl5.38t64:amd64 (5.38.2-3.2build2) ... Selecting previously unselected package perl. Preparing to unpack .../014-perl_5.38.2-3.2build2_amd64.deb ... Unpacking perl (5.38.2-3.2build2) ... Selecting previously unselected package libjson-perl. Preparing to unpack .../015-libjson-perl_4.10000-1_all.deb ... Unpacking libjson-perl (4.10000-1) ... Selecting previously unselected package postgresql-client-common. Preparing to unpack .../016-postgresql-client-common_257build1.1_all.deb ... Unpacking postgresql-client-common (257build1.1) ... Selecting previously unselected package ssl-cert. Preparing to unpack .../017-ssl-cert_1.1.2ubuntu1_all.deb ... Unpacking ssl-cert (1.1.2ubuntu1) ... Selecting previously unselected package postgresql-common. Preparing to unpack .../018-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 .../019-libelf1t64_0.190-1.1build4_amd64.deb ... Unpacking libelf1t64:amd64 (0.190-1.1build4) ... Preparing to unpack .../020-libexpat1_2.6.1-2ubuntu0.2_amd64.deb ... Unpacking libexpat1:amd64 (2.6.1-2ubuntu0.2) over (2.6.1-2ubuntu0.1) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../021-libpopt0_1.19+dfsg-1build1_amd64.deb ... Unpacking libpopt0:amd64 (1.19+dfsg-1build1) ... Selecting previously unselected package locales. Preparing to unpack .../022-locales_2.39-0ubuntu8.3_all.deb ... Unpacking locales (2.39-0ubuntu8.3) ... Selecting previously unselected package logrotate. Preparing to unpack .../023-logrotate_3.21.0-2build1_amd64.deb ... Unpacking logrotate (3.21.0-2build1) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../024-python3-pkg-resources_68.1.2-2ubuntu1.1_all.deb ... Unpacking python3-pkg-resources (68.1.2-2ubuntu1.1) ... Selecting previously unselected package sudo. Preparing to unpack .../025-sudo_1.9.15p5-3ubuntu5_amd64.deb ... Unpacking sudo (1.9.15p5-3ubuntu5) ... Selecting previously unselected package libnl-3-200:amd64. Preparing to unpack .../026-libnl-3-200_3.7.0-0.3build1_amd64.deb ... Unpacking libnl-3-200:amd64 (3.7.0-0.3build1) ... Selecting previously unselected package libnl-route-3-200:amd64. Preparing to unpack .../027-libnl-route-3-200_3.7.0-0.3build1_amd64.deb ... Unpacking libnl-route-3-200:amd64 (3.7.0-0.3build1) ... Selecting previously unselected package libibverbs1:amd64. Preparing to unpack .../028-libibverbs1_50.0-2build2_amd64.deb ... Unpacking libibverbs1:amd64 (50.0-2build2) ... Selecting previously unselected package ibverbs-providers:amd64. Preparing to unpack .../029-ibverbs-providers_50.0-2build2_amd64.deb ... Unpacking ibverbs-providers:amd64 (50.0-2build2) ... Selecting previously unselected package libdrm-common. Preparing to unpack .../030-libdrm-common_2.4.120-2build1_all.deb ... Unpacking libdrm-common (2.4.120-2build1) ... Selecting previously unselected package libdrm2:amd64. Preparing to unpack .../031-libdrm2_2.4.120-2build1_amd64.deb ... Unpacking libdrm2:amd64 (2.4.120-2build1) ... Selecting previously unselected package libnuma1:amd64. Preparing to unpack .../032-libnuma1_2.0.18-1build1_amd64.deb ... Unpacking libnuma1:amd64 (2.0.18-1build1) ... Selecting previously unselected package libxau6:amd64. Preparing to unpack .../033-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 .../034-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 .../035-libxcb1_1.15-1ubuntu2_amd64.deb ... Unpacking libxcb1:amd64 (1.15-1ubuntu2) ... Selecting previously unselected package libx11-data. Preparing to unpack .../036-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 .../037-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 .../038-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 .../039-erlang-base_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-base (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-asn1. Preparing to unpack .../040-erlang-asn1_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-crypto. Preparing to unpack .../041-erlang-crypto_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-crypto (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-public-key. Preparing to unpack .../042-erlang-public-key_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-mnesia. Preparing to unpack .../043-erlang-mnesia_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-mnesia (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-runtime-tools. Preparing to unpack .../044-erlang-runtime-tools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-ssl. Preparing to unpack .../045-erlang-ssl_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-eldap. Preparing to unpack .../046-erlang-eldap_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-ftp. Preparing to unpack .../047-erlang-ftp_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-ftp (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-tftp. Preparing to unpack .../048-erlang-tftp_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-inets. Preparing to unpack .../049-erlang-inets_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-inets (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-snmp. Preparing to unpack .../050-erlang-snmp_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-snmp (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-os-mon. Preparing to unpack .../051-erlang-os-mon_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-parsetools. Preparing to unpack .../052-erlang-parsetools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-syntax-tools. Preparing to unpack .../053-erlang-syntax-tools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-tools. Preparing to unpack .../054-erlang-tools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-xmerl. Preparing to unpack .../055-erlang-xmerl_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-xmerl (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package libcurl3t64-gnutls:amd64. Preparing to unpack .../056-libcurl3t64-gnutls_8.5.0-2ubuntu10.5_amd64.deb ... Unpacking libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.5) ... Selecting previously unselected package liberror-perl. Preparing to unpack .../057-liberror-perl_0.17029-2_all.deb ... Unpacking liberror-perl (0.17029-2) ... Selecting previously unselected package git-man. Preparing to unpack .../058-git-man_1%3a2.43.0-1ubuntu7.1_all.deb ... Unpacking git-man (1:2.43.0-1ubuntu7.1) ... Selecting previously unselected package git. Preparing to unpack .../059-git_1%3a2.43.0-1ubuntu7.1_amd64.deb ... Unpacking git (1:2.43.0-1ubuntu7.1) ... Selecting previously unselected package libllvm17t64:amd64. Preparing to unpack .../060-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 .../061-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 .../062-libdrm-amdgpu1_2.4.120-2build1_amd64.deb ... Unpacking libdrm-amdgpu1:amd64 (2.4.120-2build1) ... Selecting previously unselected package libhsakmt1:amd64. Preparing to unpack .../063-libhsakmt1_5.7.0-1build1_amd64.deb ... Unpacking libhsakmt1:amd64 (5.7.0-1build1) ... Selecting previously unselected package libhsa-runtime64-1. Preparing to unpack .../064-libhsa-runtime64-1_5.7.1-2build1_amd64.deb ... Unpacking libhsa-runtime64-1 (5.7.1-2build1) ... Selecting previously unselected package libamdhip64-5. 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Unpacking libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... Selecting previously unselected package ocl-icd-libopencl1:amd64. Preparing to unpack .../076-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 .../077-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 .../078-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 .../079-libpq5_16.6-0ubuntu0.24.04.1_amd64.deb ... Unpacking libpq5:amd64 (16.6-0ubuntu0.24.04.1) ... Selecting previously unselected package libssl-dev:amd64. Preparing to unpack .../080-libssl-dev_3.0.13-0ubuntu3.4_amd64.deb ... Unpacking libssl-dev:amd64 (3.0.13-0ubuntu3.4) ... Selecting previously unselected package libpq-dev. Preparing to unpack .../081-libpq-dev_16.6-0ubuntu0.24.04.1_amd64.deb ... Unpacking libpq-dev (16.6-0ubuntu0.24.04.1) ... Selecting previously unselected package libpython3.12t64:amd64. Preparing to unpack .../082-libpython3.12t64_3.12.3-1ubuntu0.3_amd64.deb ... Unpacking libpython3.12t64:amd64 (3.12.3-1ubuntu0.3) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../083-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu2.1_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Selecting previously unselected package libpython3.12-dev:amd64. Preparing to unpack .../084-libpython3.12-dev_3.12.3-1ubuntu0.3_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1ubuntu0.3) ... Selecting previously unselected package libpython3-dev:amd64. Preparing to unpack .../085-libpython3-dev_3.12.3-0ubuntu2_amd64.deb ... Unpacking libpython3-dev:amd64 (3.12.3-0ubuntu2) ... Selecting previously unselected package librdmacm1t64:amd64. Preparing to unpack .../086-librdmacm1t64_50.0-2build2_amd64.deb ... Unpacking librdmacm1t64:amd64 (50.0-2build2) ... Selecting previously unselected package libslurm40t64. Preparing to unpack .../087-libslurm40t64_23.11.4-1.2ubuntu5_amd64.deb ... Unpacking libslurm40t64 (23.11.4-1.2ubuntu5) ... Selecting previously unselected package libucx0:amd64. Preparing to unpack .../088-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 .../089-liburing2_2.5-1build1_amd64.deb ... Unpacking liburing2:amd64 (2.5-1build1) ... Selecting previously unselected package libxslt1.1:amd64. Preparing to unpack .../090-libxslt1.1_1.1.39-0exp1build1_amd64.deb ... Unpacking libxslt1.1:amd64 (1.1.39-0exp1build1) ... Selecting previously unselected package plocate. Preparing to unpack .../091-plocate_1.1.19-2ubuntu2_amd64.deb ... Unpacking plocate (1.1.19-2ubuntu2) ... Selecting previously unselected package postgresql-client-16. Preparing to unpack .../092-postgresql-client-16_16.6-0ubuntu0.24.04.1_amd64.deb ... Unpacking postgresql-client-16 (16.6-0ubuntu0.24.04.1) ... Selecting previously unselected package postgresql-16. Preparing to unpack .../093-postgresql-16_16.6-0ubuntu0.24.04.1_amd64.deb ... Unpacking postgresql-16 (16.6-0ubuntu0.24.04.1) ... Selecting previously unselected package postgresql. Preparing to unpack .../094-postgresql_16+257build1.1_all.deb ... Unpacking postgresql (16+257build1.1) ... Selecting previously unselected package python3-colorama. Preparing to unpack .../095-python3-colorama_0.4.6-4_all.deb ... Unpacking python3-colorama (0.4.6-4) ... Selecting previously unselected package python3-click. Preparing to unpack .../096-python3-click_8.1.6-2_all.deb ... Unpacking python3-click (8.1.6-2) ... Selecting previously unselected package python3.12-dev. 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Unpacking ssh (1:9.6p1-3ubuntu13.5) ... Selecting previously unselected package hwloc-nox. Preparing to unpack .../109-hwloc-nox_2.10.0-1build1_amd64.deb ... Unpacking hwloc-nox (2.10.0-1build1) ... Selecting previously unselected package libmpich12:amd64. Preparing to unpack .../110-libmpich12_4.2.0-5build3_amd64.deb ... Unpacking libmpich12:amd64 (4.2.0-5build3) ... Selecting previously unselected package mpich. Preparing to unpack .../111-mpich_4.2.0-5build3_amd64.deb ... Unpacking mpich (4.2.0-5build3) ... Selecting previously unselected package socat. Preparing to unpack .../112-socat_1.8.0.0-4build3_amd64.deb ... Unpacking socat (1.8.0.0-4build3) ... Selecting previously unselected package rabbitmq-server. Preparing to unpack .../113-rabbitmq-server_3.12.1-1ubuntu1_all.deb ... Unpacking rabbitmq-server (3.12.1-1ubuntu1) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1.1) ... Setting up libslurm40t64 (23.11.4-1.2ubuntu5) ... Setting up libexpat1:amd64 (2.6.1-2ubuntu0.2) ... Setting up libpciaccess0:amd64 (0.17-3build1) ... Setting up libxau6:amd64 (1:1.0.9-1build6) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1.1) ... Setting up libgdbm6t64:amd64 (1.23-5.1build1) ... Setting up python3-setuptools (68.1.2-2ubuntu1.1) ... Setting up erlang-base (1:25.3.2.8+dfsg-1ubuntu4) ... 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 libgdbm-compat4t64:amd64 (1.23-5.1build1) ... 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) ... 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 libpq5:amd64 (16.6-0ubuntu0.24.04.1) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.5) ... Setting up erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3-click (8.1.6-2) ... Setting up locales (2.39-0ubuntu8.3) ... Generating locales (this might take a while)... Generation complete. Setting up python3-wheel (0.42.0-2) ... Setting up libelf1t64:amd64 (0.190-1.1build4) ... Setting up python3-six (1.16.0-4) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.3) ... Setting up erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libmunge2:amd64 (0.5.15-4build1) ... Setting up libexpat1-dev:amd64 (2.6.1-2ubuntu0.2) ... 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 perl-modules-5.38 (5.38.2-3.2build2) ... Setting up libssl-dev:amd64 (3.0.13-0ubuntu3.4) ... Setting up libhwloc15:amd64 (2.10.0-1build1) ... Setting up sudo (1.9.15p5-3ubuntu5) ... Setting up ucf (3.0043+nmu1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1.1) ... Setting up erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Setting up libnuma1:amd64 (2.0.18-1build1) ... Setting up ocl-icd-libopencl1:amd64 (2.3.2-1build1) ... Setting up libxslt1.1:amd64 (1.1.39-0exp1build1) ... Setting up libnl-3-200:amd64 (3.7.0-0.3build1) ... Setting up erlang-mnesia (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up git-man (1:2.43.0-1ubuntu7.1) ... Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-9ubuntu2) ... Setting up libperl5.38t64:amd64 (5.38.2-3.2build2) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up erlang-crypto (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up liburing2:amd64 (2.5-1build1) ... Setting up libfido2-1:amd64 (1.14.0-1build3) ... Setting up libbsd0:amd64 (0.12.1-1build1) ... Setting up libdrm-common (2.4.120-2build1) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 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 libxdmcp6:amd64 (1:1.1.3-0ubuntu6) ... Setting up libxcb1:amd64 (1.15-1ubuntu2) ... Setting up python3-reentry (1.3.2-1) ... Setting up erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3.12-venv (3.12.3-1ubuntu0.3) ... Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-9ubuntu2) ... 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) ... Setting up libpq-dev (16.6-0ubuntu0.24.04.1) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.3) ... Setting up libnl-route-3-200:amd64 (3.7.0-0.3build1) ... Setting up erlang-snmp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up perl (5.38.2-3.2build2) ... Setting up libllvm17t64:amd64 (1:17.0.6-9ubuntu1) ... Setting up python3-venv (3.12.3-0ubuntu2) ... Setting up erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3.12-dev (3.12.3-1ubuntu0.3) ... 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 103) ... 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 libjs-sphinxdoc (7.2.6-6) ... Setting up libdrm2:amd64 (2.4.120-2build1) ... Setting up libjson-perl (4.10000-1) ... 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) ... Setting up libdrm-amdgpu1:amd64 (2.4.120-2build1) ... Setting up postgresql-client-common (257build1.1) ... Setting up libibverbs1:amd64 (50.0-2build2) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2) ... Setting up ibverbs-providers:amd64 (50.0-2build2) ... Setting up openssh-client (1:9.6p1-3ubuntu13.5) ... Setting up erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up postgresql-client-16 (16.6-0ubuntu0.24.04.1) ... 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 libxext6:amd64 (2:1.3.4-1build2) ... Setting up libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... Setting up liberror-perl (0.17029-2) ... Setting up erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3-dev (3.12.3-0ubuntu2) ... 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 erlang-ftp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up git (1:2.43.0-1ubuntu7.1) ... Setting up librdmacm1t64:amd64 (50.0-2build2) ... Setting up libhsakmt1:amd64 (5.7.0-1build1) ... Setting up openssh-sftp-server (1:9.6p1-3ubuntu13.5) ... Setting up postgresql-16 (16.6-0ubuntu0.24.04.1) ... 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 openssh-server (1:9.6p1-3ubuntu13.5) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:i1/53nivaHva3R6HYNjW1i+sgRPAISiMa86jtEiXYt0 root@c032e37f8675 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:kgB94XV1kQw6KrUCmhO4LDItqQEkmgg6EIjNezgCL6Q root@c032e37f8675 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:NrA+jRg+HtIimAV+oTfJrino/hS5YVobwBYDlsaXl0g root@c032e37f8675 (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) ... 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 postgresql (16+257build1.1) ... Setting up rabbitmq-server (3.12.1-1ubuntu1) ... 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 (1:9.6p1-3ubuntu13.5) ... 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 (2.39-0ubuntu8.3) ... ./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==2.1.0b1) Downloading aiida_core-2.6.3-py3-none-any.whl.metadata (11 kB) Collecting aiida-gaussian-datatypes (from aiida-cp2k==2.1.0b1) Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl.metadata (8.1 kB) Collecting ase (from aiida-cp2k==2.1.0b1) Downloading ase-3.23.0-py3-none-any.whl.metadata (3.8 kB) Collecting ruamel.yaml>=0.16.5 (from aiida-cp2k==2.1.0b1) Downloading ruamel.yaml-0.18.6-py3-none-any.whl.metadata (23 kB) Collecting cp2k-output-tools (from aiida-cp2k==2.1.0b1) Downloading cp2k_output_tools-0.5.0-py3-none-any.whl.metadata (15 kB) Collecting bumpver==2022.1119 (from aiida-cp2k==2.1.0b1) Downloading bumpver-2022.1119-py2.py3-none-any.whl.metadata (49 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 50.0/50.0 kB 4.7 MB/s eta 0:00:00 Collecting pgtest~=1.3 (from aiida-cp2k==2.1.0b1) Downloading pgtest-1.3.2-py2.py3-none-any.whl.metadata (3.3 kB) Collecting pytest~=6.0 (from aiida-cp2k==2.1.0b1) Downloading pytest-6.2.5-py3-none-any.whl.metadata (7.5 kB) Collecting pytest-cov~=2.11.1 (from aiida-cp2k==2.1.0b1) Downloading pytest_cov-2.11.1-py2.py3-none-any.whl.metadata (21 kB) Collecting coverage (from aiida-cp2k==2.1.0b1) Downloading coverage-7.6.9-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (8.2 kB) Collecting pre-commit~=3.6 (from aiida-cp2k==2.1.0b1) Downloading pre_commit-3.8.0-py2.py3-none-any.whl.metadata (1.3 kB) Collecting pathlib2 (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl.metadata (3.5 kB) Collecting toml (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading toml-0.10.2-py2.py3-none-any.whl.metadata (7.1 kB) Collecting lexid (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading lexid-2021.1006-py2.py3-none-any.whl.metadata (7.0 kB) Collecting colorama>=0.4 (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading colorama-0.4.6-py2.py3-none-any.whl.metadata (17 kB) Collecting setuptools>=45.0.0 (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading setuptools-75.6.0-py3-none-any.whl.metadata (6.7 kB) Collecting click (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading click-8.1.7-py3-none-any.whl.metadata (3.0 kB) Collecting alembic~=1.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading alembic-1.14.0-py3-none-any.whl.metadata (7.4 kB) Collecting archive-path~=0.4.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) Downloading click_spinner-0.1.10-py2.py3-none-any.whl.metadata (1.5 kB) Collecting disk-objectstore~=1.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading disk_objectstore-1.2.0-py3-none-any.whl.metadata (4.7 kB) Collecting docstring-parser (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) Downloading graphviz-0.20.3-py3-none-any.whl.metadata (12 kB) Collecting ipython>=7 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading ipython-8.30.0-py3-none-any.whl.metadata (4.9 kB) Collecting jedi<0.19 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) Downloading jinja2-3.1.4-py3-none-any.whl.metadata (2.6 kB) Collecting kiwipy~=0.7.7 (from kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) Downloading numpy-1.26.4-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 61.0/61.0 kB 6.3 MB/s eta 0:00:00 Collecting paramiko>=2.7.2,~=2.7 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) Downloading pydantic-2.10.3-py3-none-any.whl.metadata (172 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 172.0/172.0 kB 9.0 MB/s eta 0:00:00 Collecting pytz~=2021.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) Downloading requests-2.32.3-py3-none-any.whl.metadata (4.6 kB) Collecting sqlalchemy~=2.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading SQLAlchemy-2.0.36-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (9.7 kB) Collecting tabulate<0.10.0,>=0.8.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) Downloading tqdm-4.67.1-py3-none-any.whl.metadata (57 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 57.7/57.7 kB 7.0 MB/s eta 0:00:00 Collecting upf_to_json~=0.9.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) Downloading wrapt-1.17.0-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (6.4 kB) Collecting pg8000>=1.10 (from pgtest~=1.3->aiida-cp2k==2.1.0b1) Downloading pg8000-1.31.2-py3-none-any.whl.metadata (74 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.7/74.7 kB 9.5 MB/s eta 0:00:00 Collecting cfgv>=2.0.0 (from pre-commit~=3.6->aiida-cp2k==2.1.0b1) 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==2.1.0b1) Downloading identify-2.6.3-py2.py3-none-any.whl.metadata (4.4 kB) Collecting nodeenv>=0.11.1 (from pre-commit~=3.6->aiida-cp2k==2.1.0b1) 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==2.1.0b1) Downloading virtualenv-20.28.0-py3-none-any.whl.metadata (4.4 kB) Collecting attrs>=19.2.0 (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading attrs-24.2.0-py3-none-any.whl.metadata (11 kB) Collecting iniconfig (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading iniconfig-2.0.0-py3-none-any.whl.metadata (2.6 kB) Collecting packaging (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading packaging-24.2-py3-none-any.whl.metadata (3.2 kB) Collecting pluggy<2.0,>=0.12 (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading pluggy-1.5.0-py3-none-any.whl.metadata (4.8 kB) Collecting py>=1.8.2 (from pytest~=6.0->aiida-cp2k==2.1.0b1) 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==2.1.0b1) 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==2.1.0b1) Downloading cp2k_input_tools-0.9.1-py3-none-any.whl.metadata (16 kB) Collecting scipy>=1.6.0 (from ase->aiida-cp2k==2.1.0b1) Downloading scipy-1.14.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (60 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 60.8/60.8 kB 6.5 MB/s eta 0:00:00 Collecting matplotlib>=3.3.4 (from ase->aiida-cp2k==2.1.0b1) Downloading matplotlib-3.9.4-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==2.1.0b1) Downloading regex-2021.11.10.tar.gz (702 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 702.8/702.8 kB 25.2 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==2.1.0b1) 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==2.1.0b1) Downloading yarl-1.18.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (69 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 69.2/69.2 kB 4.5 MB/s eta 0:00:00 Collecting Mako (from alembic~=1.2->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading Mako-1.3.8-py3-none-any.whl.metadata (2.9 kB) Collecting typing-extensions>=4 (from alembic~=1.2->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading typing_extensions-4.12.2-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==2.1.0b1) Downloading pyzmq-26.2.0-cp312-cp312-manylinux_2_28_x86_64.whl.metadata (6.2 kB) Collecting tornado>=5.0.2 (from circus~=0.18.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading tornado-6.4.2-cp38-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.5 kB) Collecting 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Downloading traitlets-5.14.3-py3-none-any.whl (85 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 85.4/85.4 kB 12.5 MB/s eta 0:00:00 Downloading transitions-0.9.2-py2.py3-none-any.whl (111 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 111.8/111.8 kB 16.6 MB/s eta 0:00:00 Downloading typing_extensions-4.12.2-py3-none-any.whl (37 kB) Downloading urllib3-2.2.3-py3-none-any.whl (126 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 126.3/126.3 kB 17.7 MB/s eta 0:00:00 Downloading zipp-3.21.0-py3-none-any.whl (9.6 kB) Downloading async_generator-1.10-py3-none-any.whl (18 kB) Downloading decorator-5.1.1-py3-none-any.whl (9.1 kB) Downloading deprecation-2.1.0-py2.py3-none-any.whl (11 kB) Downloading Mako-1.3.8-py3-none-any.whl (78 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 78.6/78.6 kB 11.8 MB/s eta 0:00:00 Downloading matplotlib_inline-0.1.7-py3-none-any.whl (9.9 kB) Downloading shortuuid-1.0.13-py3-none-any.whl (10 kB) Downloading stack_data-0.6.3-py3-none-any.whl (24 kB) Downloading yarl-1.18.3-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (336 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 336.9/336.9 kB 34.3 MB/s eta 0:00:00 Downloading asn1crypto-1.5.1-py2.py3-none-any.whl (105 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 105.0/105.0 kB 14.6 MB/s eta 0:00:00 Downloading asttokens-3.0.0-py3-none-any.whl (26 kB) Downloading cffi-1.17.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (479 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 479.4/479.4 kB 43.5 MB/s eta 0:00:00 Downloading executing-2.1.0-py2.py3-none-any.whl (25 kB) Downloading multidict-6.1.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (131 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 131.0/131.0 kB 17.4 MB/s eta 0:00:00 Downloading propcache-0.2.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (243 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 243.6/243.6 kB 27.7 MB/s eta 0:00:00 Downloading ptyprocess-0.7.0-py2.py3-none-any.whl (13 kB) Downloading 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 15.9 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-2.1.0b1-py3-none-any.whl size=29942 sha256=9958a40a15482542e0b2652634017077c1d5d38e1bd670d7d7159c6e42b63c3d 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=8873 sha256=d7b0a2fb12005258263724f37a0f3063df0ee7d2b74c98d8c580b492126e6f0a 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=740182 sha256=55603d17f5cbc72d0b256c9801a875425c11e460257dd5cf02371fa607ab09bf 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, transitions, stack_data, sqlalchemy, scipy, ruamel.yaml, requests, python-dateutil, pytest, pydantic-core, Pint, pgsu, pathlib2, matplotlib-inline, Mako, jinja2, jedi, 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-gaussian-datatypes, aiida-cp2k Successfully installed Mako-1.3.8 MarkupSafe-3.0.2 Pint-0.23 aiida-core-2.6.3 aiida-cp2k-2.1.0b1 aiida-gaussian-datatypes-0.5.1 aio-pika-6.8.1 aiormq-3.3.1 alembic-1.14.0 annotated-types-0.7.0 archive-path-0.4.2 ase-3.23.0 asn1crypto-1.5.1 asttokens-3.0.0 async-generator-1.10 attrs-24.2.0 bcrypt-4.2.1 bumpver-2022.1119 certifi-2024.8.30 cffi-1.17.1 cfgv-3.4.0 charset-normalizer-3.4.0 circus-0.18.0 click-8.1.7 click-spinner-0.1.10 colorama-0.4.6 contourpy-1.3.1 coverage-7.6.9 cp2k-input-tools-0.9.1 cp2k-output-tools-0.5.0 cryptography-44.0.0 cycler-0.12.1 decorator-5.1.1 deprecation-2.1.0 disk-objectstore-1.2.0 distlib-0.3.9 docstring-parser-0.16 executing-2.1.0 filelock-3.16.1 fonttools-4.55.3 graphviz-0.20.3 greenlet-3.1.1 identify-2.6.3 idna-3.10 importlib-metadata-6.11.0 iniconfig-2.0.0 ipython-8.30.0 jedi-0.18.2 jinja2-3.1.4 kiwipy-0.7.8 kiwisolver-1.4.7 lexid-2021.1006 matplotlib-3.9.4 matplotlib-inline-0.1.7 multidict-6.1.0 nest_asyncio-1.6.0 nodeenv-1.9.1 numpy-1.26.4 packaging-24.2 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-11.0.0 platformdirs-4.3.6 pluggy-1.5.0 plumpy-0.21.11 pre-commit-3.8.0 prompt_toolkit-3.0.48 propcache-0.2.1 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-2.10.3 pydantic-core-2.27.1 pygments-2.18.0 pynacl-1.5.0 pyparsing-3.2.0 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-26.2.0 regex-2021.11.10 requests-2.32.3 ruamel.yaml-0.18.6 ruamel.yaml.clib-0.2.12 scipy-1.14.1 scramp-1.4.5 setuptools-75.6.0 shortuuid-1.0.13 six-1.17.0 sqlalchemy-2.0.36 stack_data-0.6.3 tabulate-0.9.0 toml-0.10.2 tornado-6.4.2 tqdm-4.67.1 traitlets-5.14.3 transitions-0.9.2 typing-extensions-4.12.2 upf_to_json-0.9.5 urllib3-2.2.3 virtualenv-20.28.0 wcwidth-0.2.13 wrapt-1.17.0 yarl-1.18.3 zipp-3.21.0 ========== 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-1.5.0 rootdir: /opt/aiida-cp2k, configfile: pyproject.toml plugins: cov-2.11.1 collected 55 items 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 . [ 7%] examples/single_calculations/example_dft_atomic_kinds.py . [ 9%] examples/single_calculations/example_failure.py . [ 10%] examples/single_calculations/example_geopt.py . [ 12%] examples/single_calculations/example_max_error.py . [ 14%] examples/single_calculations/example_mm.py . [ 16%] examples/single_calculations/example_mm_md.py . [ 18%] examples/single_calculations/example_multiple_force_eval.py . [ 20%] examples/single_calculations/example_no_struct.py . [ 21%] examples/single_calculations/example_precision.py . [ 23%] 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 . [ 30%] examples/workchains/example_base_geoopt_restart.py F [ 32%] examples/workchains/example_base_md_reftraj_restart.py F [ 34%] examples/workchains/example_base_md_restart.py . [ 36%] test/test_datatype_helpers.py .... [ 43%] test/test_gaussian_datatypes.py ........ [ 58%] test/test_input_generator.py ......... [ 74%] test/test_parser.py ............. [ 98%] test/test_xyz.py . [100%] =================================== FAILURES =================================== _________________________________ example_base _________________________________ cp2k_code = def example_base(cp2k_code): """Run simple DFT calculation through a workchain.""" thisdir = os.path.dirname(os.path.realpath(__file__)) print("Testing CP2K ENERGY on H2O (DFT) through a workchain...") # Basis set. basis_file = SinglefileData( file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") ) # Pseudopotentials. pseudo_file = SinglefileData( file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") ) # Structure. structure = StructureData( ase=ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) ) # Parameters. parameters = Dict( { "GLOBAL": { "RUN_TYPE": "GEO_OPT", "WALLTIME": "00:00:20", # too short }, "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", "QS": { "EPS_DEFAULT": 1.0e-12, "WF_INTERPOLATION": "ps", "EXTRAPOLATION_ORDER": 3, }, "MGRID": { "NGRIDS": 4, "CUTOFF": 280, "REL_CUTOFF": 30, }, "XC": { "XC_FUNCTIONAL": { "_": "LDA", }, }, "POISSON": { "PERIODIC": "none", "PSOLVER": "MT", }, "SCF": {"PRINT": {"RESTART": {"_": "ON"}}}, }, "SUBSYS": { "KIND": [ { "_": "O", "BASIS_SET": "DZVP-MOLOPT-SR-GTH", "POTENTIAL": "GTH-LDA-q6", }, { "_": "H", "BASIS_SET": "DZVP-MOLOPT-SR-GTH", "POTENTIAL": "GTH-LDA-q1", }, ], }, }, } ) # Construct process builder. builder = Cp2kBaseWorkChain.get_builder() # Switch on resubmit_unconverged_geometry disabled by default. builder.handler_overrides = Dict( {"restart_incomplete_calculation": {"enabled": True}} ) # Input structure. builder.cp2k.structure = structure builder.cp2k.parameters = parameters builder.cp2k.code = cp2k_code builder.cp2k.file = { "basis": basis_file, "pseudo": pseudo_file, } builder.cp2k.metadata.options.resources = { "num_machines": 1, "num_mpiprocs_per_machine": 1, } builder.cp2k.metadata.options.max_wallclock_seconds = 1 * 3 * 60 print("Submitted calculation...") calc = run(builder) > if "EXT_RESTART" in calc["final_input_parameters"].dict: E KeyError: 'final_input_parameters' examples/workchains/example_base_geoopt_restart.py:121: KeyError ----------------------------- Captured stdout call ----------------------------- Testing CP2K ENERGY on H2O (DFT) through a workchain... Submitted calculation... ----------------------------- Captured stderr call ----------------------------- 12/13/2024 06:17:12 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [186|Cp2kBaseWorkChain|run_process]: launching Cp2kCalculation<187> iteration #1 12/13/2024 06:17:30 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [186|Cp2kBaseWorkChain|results]: work chain completed after 1 iterations 12/13/2024 06:17:31 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [186|Cp2kBaseWorkChain|results]: Work chain completed successfully, collecting all trajectories 12/13/2024 06:17:31 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [186|Cp2kBaseWorkChain|on_terminated]: remote folders will not be cleaned ------------------------------ Captured log call ------------------------------- REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [186|Cp2kBaseWorkChain|run_process]: launching Cp2kCalculation<187> iteration #1 REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [186|Cp2kBaseWorkChain|results]: work chain completed after 1 iterations REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [186|Cp2kBaseWorkChain|results]: Work chain completed successfully, collecting all trajectories REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [186|Cp2kBaseWorkChain|on_terminated]: remote folders will not be cleaned _________________________________ example_base _________________________________ cp2k_code = def example_base(cp2k_code): """Run simple DFT calculation through a workchain.""" thisdir = os.path.dirname(os.path.realpath(__file__)) print("Testing CP2K MD REFTRAJ on H2 (DFT) through a workchain...") # Basis set. basis_file = orm.SinglefileData( file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") ) # Pseudopotentials. pseudo_file = orm.SinglefileData( file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") ) # Structure. structure = StructureData( ase=ase.io.read(os.path.join(thisdir, "..", "files", "h2.xyz")) ) # Trajectory. steps = 20 positions = np.array([[[2, 2, 2.73 + 0.01 * i], [2, 2, 2]] for i in range(steps)]) cells = np.array( [[[4, 0, 0], [0, 4, 0], [0, 0, 4.75 + 0.01 * i]] for i in range(steps)] ) symbols = ["H", "H"] trajectory = TrajectoryData() trajectory.set_trajectory(symbols, positions, cells=cells) # Parameters. parameters = orm.Dict( { "GLOBAL": { "RUN_TYPE": "MD", "PRINT_LEVEL": "LOW", "WALLTIME": 4, "PROJECT": "aiida", }, "MOTION": { "MD": { "ENSEMBLE": "REFTRAJ", "STEPS": steps, "REFTRAJ": { "FIRST_SNAPSHOT": 1, "LAST_SNAPSHOT": steps, "EVAL_FORCES": ".TRUE.", "TRAJ_FILE_NAME": "aiida-reftraj.xyz", "CELL_FILE_NAME": "aiida-reftraj.cell", "VARIABLE_VOLUME": ".TRUE.", }, }, "PRINT": { "RESTART": { "EACH": { "MD": 1, }, }, "FORCES": { "EACH": { "MD": 1, }, }, "CELL": { "EACH": { "MD": 1, }, }, }, }, "FORCE_EVAL": { "METHOD": "Quickstep", "DFT": { "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", "QS": { "EPS_DEFAULT": 1.0e-12, "WF_INTERPOLATION": "ps", "EXTRAPOLATION_ORDER": 3, }, "MGRID": { "NGRIDS": 4, "CUTOFF": 280, "REL_CUTOFF": 30, }, "XC": { "XC_FUNCTIONAL": { "_": "LDA", }, }, "POISSON": { "PERIODIC": "none", "PSOLVER": "MT", }, }, "SUBSYS": { "KIND": [ { "_": "O", "BASIS_SET": "DZVP-MOLOPT-SR-GTH", "POTENTIAL": "GTH-LDA-q6", }, { "_": "H", "BASIS_SET": "DZVP-MOLOPT-SR-GTH", "POTENTIAL": "GTH-LDA-q1", }, ], }, }, } ) # Construct process builder. builder = Cp2kBaseWorkChain.get_builder() # Switch on resubmit_unconverged_geometry disabled by default. builder.handler_overrides = orm.Dict( {"restart_incomplete_calculation": {"enabled": True}} ) # Input structure. builder.cp2k.structure = structure builder.cp2k.trajectory = trajectory builder.cp2k.parameters = parameters builder.cp2k.code = cp2k_code builder.cp2k.file = { "basis": basis_file, "pseudo": pseudo_file, } builder.cp2k.metadata.options.resources = { "num_machines": 1, "num_mpiprocs_per_machine": 1, } print("Submitted calculation...") outputs, calc_node = engine.run_get_node(builder) if "EXT_RESTART" in outputs["final_input_parameters"].dict: print("OK, EXT_RESTART section is present in the final_input_parameters.") else: print( "ERROR, EXT_RESTART section is NOT present in the final_input_parameters." ) sys.exit(1) # Check stepids extracted from each individual calculation. stepids = np.concatenate( [ called.outputs.output_trajectory.get_stepids() for called in calc_node.called if isinstance(called, orm.CalcJobNode) ] ) if np.all(stepids == np.arange(1, steps + 1)): print("OK, stepids are correct.") else: print( f"ERROR, stepids are NOT correct. Expected: {np.arange(1, steps + 1)} but got: {stepids}" ) > sys.exit(1) E SystemExit: 1 examples/workchains/example_base_md_reftraj_restart.py:185: SystemExit ----------------------------- Captured stdout call ----------------------------- Testing CP2K MD REFTRAJ on H2 (DFT) through a workchain... Submitted calculation... OK, EXT_RESTART section is present in the final_input_parameters. ERROR, stepids are NOT correct. Expected: [ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20] but got: [20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19] ----------------------------- Captured stderr call ----------------------------- 12/13/2024 06:17:32 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|run_process]: launching Cp2kCalculation<205> iteration #1 12/13/2024 06:17:38 AM <18434> aiida.orm.nodes.process.calculation.calcjob.CalcJobNode: [WARNING] output parser returned exit code<400>: The calculation stopped prematurely because it ran out of walltime. 12/13/2024 06:17:39 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|restart_incomplete_calculation]: The CP2K calculation wasn't completed. The restart of the calculation might be able to fix the problem. 12/13/2024 06:17:39 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|inspect_process]: Cp2kCalculation<205> failed but a handler dealt with the problem, restarting 12/13/2024 06:17:39 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|run_process]: launching Cp2kCalculation<218> iteration #2 12/13/2024 06:17:42 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|results]: work chain completed after 2 iterations 12/13/2024 06:17:42 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|results]: Work chain completed successfully, collecting all trajectories 12/13/2024 06:17:43 AM <18434> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [204|Cp2kBaseWorkChain|on_terminated]: remote folders will not be cleaned ------------------------------ Captured log call ------------------------------- REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|run_process]: launching Cp2kCalculation<205> iteration #1 WARNING aiida.orm.nodes.process.calculation.calcjob.CalcJobNode:calcjob.py:717 output parser returned exit code<400>: The calculation stopped prematurely because it ran out of walltime. REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|restart_incomplete_calculation]: The CP2K calculation wasn't completed. The restart of the calculation might be able to fix the problem. REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|inspect_process]: Cp2kCalculation<205> failed but a handler dealt with the problem, restarting REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|run_process]: launching Cp2kCalculation<218> iteration #2 REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|results]: work chain completed after 2 iterations REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|results]: Work chain completed successfully, collecting all trajectories REPORT aiida.orm.nodes.process.workflow.workchain.WorkChainNode:process.py:601 [204|Cp2kBaseWorkChain|on_terminated]: remote folders will not be cleaned =============================== warnings summary =============================== ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:689: 26 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: 26 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: 37 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: 55 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: 256 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: 55 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: 47 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: 47 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_geoopt_restart.py: 2 warnings examples/workchains/example_base_md_reftraj_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: 4 warnings examples/single_calculations/example_failure.py: 3 warnings examples/single_calculations/example_geopt.py: 6 warnings examples/single_calculations/example_max_error.py: 4 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: 10 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: 3 warnings examples/workchains/example_base_geoopt_restart.py: 7 warnings examples/workchains/example_base_md_reftraj_restart.py: 15 warnings examples/workchains/example_base_md_restart.py: 10 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.) 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_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_geoopt_restart.py: 1 warning examples/workchains/example_base_md_reftraj_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.) 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_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_geoopt_restart.py: 1 warning examples/workchains/example_base_md_reftraj_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.) 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_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_md_reftraj_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() ../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/cacheprovider.py:382 /opt/venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:382: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/lastfailed config.cache.set("cache/lastfailed", self.lastfailed) ../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 =========================== short test summary info ============================ FAILED examples/workchains/example_base_geoopt_restart.py::example_base - Key... FAILED examples/workchains/example_base_md_reftraj_restart.py::example_base =========== 2 failed, 53 passed, 1411 warnings in 231.96s (0:03:51) ============ Summary: Something is wrong with aiida-cp2k commit 400fa3d. (cached) Status: FAILED EndDate: 2024-12-14 06:11:18+00:00