StartDate: 2023-02-03 17:35:53+00:00 CpuId: 8x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm CommitSHA: 843d9feafdfe50065c8ad5624e7456a67c33f1ab CommitTime: 2023-02-03 16:50:22 +0100 CommitAuthor: Matthias Krack CommitSubject: Update arch files (SIRIUS 7.3.2 -> 7.4.3) Populating docker build cache... done. #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=843d9feafdfe50065c8ad5624e7456a67c33f1ab Sending build context to Docker daemon 366.7MB Step 1/41 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 677076032cca: Pulling fs layer 677076032cca: Verifying Checksum 677076032cca: Download complete 677076032cca: Pull complete Digest: sha256:9a0bdde4188b896a372804be2384015e90e3f84906b750c1a53539b585fbbe7f Status: Downloaded newer image for ubuntu:22.04 ---> 58db3edaf2be Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> edd1e7417230 Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> e333f6f6eb13 Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 0dc3a5e6039e Step 5/41 : RUN mkdir scripts ---> Using cache ---> fcdc33ff0215 Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> ac3f34dc87e0 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 967570ee0d5f Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 9d8f26ee0cf4 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 6c94348038cf Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> c66ac312d215 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 18c8dfc78389 Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 23720379ff02 Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> fdf831a5db1f Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 51f6d91eef12 Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 42966c8904b2 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 1f89a0a5ccf4 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> a2841330476e Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 7dfdc9c807db Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 23eb97ef3741 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 7f9eca5375d9 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 49d6914919ae Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 6f666f4f18d1 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 248af36d8e07 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 79618703f0e9 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> ad0ecee9b966 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 208af9b9bfa3 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 1193a2071174 Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 754975f84930 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> 436ce94f599c Step 30/41 : COPY ./Makefile . ---> Using cache ---> df7021af5224 Step 31/41 : COPY ./src ./src ---> Using cache ---> 74f94618b827 Step 32/41 : COPY ./exts ./exts ---> Using cache ---> 7ca23ab9bba7 Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> b07024270141 Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=sdbg &> /dev/null || true )" ---> Using cache ---> 669cdffcb0d0 Step 35/41 : COPY ./data ./data ---> Using cache ---> cd68749a5867 Step 36/41 : COPY ./tests ./tests ---> Using cache ---> 9352dae2d086 Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> 97e3f9359644 Step 38/41 : COPY ./tools/docker/scripts/test_aiida.sh . ---> 52130b61ff52 Step 39/41 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Running in 9880e4528015 ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package cron. 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Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' Unpacking postgresql-common (238) ... Selecting previously unselected package postgresql-14. Preparing to unpack .../53-postgresql-14_14.6-0ubuntu0.22.04.1_amd64.deb ... Unpacking postgresql-14 (14.6-0ubuntu0.22.04.1) ... Selecting previously unselected package postgresql. Preparing to unpack .../54-postgresql_14+238_all.deb ... Unpacking postgresql (14+238) ... Selecting previously unselected package python3-colorama. Preparing to unpack .../55-python3-colorama_0.4.4-1_all.deb ... Unpacking python3-colorama (0.4.4-1) ... Selecting previously unselected package python3-click. Preparing to unpack .../56-python3-click_8.0.3-1_all.deb ... Unpacking python3-click (8.0.3-1) ... Selecting previously unselected package python3.10-dev. Preparing to unpack .../57-python3.10-dev_3.10.6-1~22.04.2_amd64.deb ... Unpacking python3.10-dev (3.10.6-1~22.04.2) ... 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Preparing to unpack .../63-python3-pip_22.0.2+dfsg-1ubuntu0.1_all.deb ... Unpacking python3-pip (22.0.2+dfsg-1ubuntu0.1) ... Selecting previously unselected package python3-six. Preparing to unpack .../64-python3-six_1.16.0-3ubuntu1_all.deb ... Unpacking python3-six (1.16.0-3ubuntu1) ... Selecting previously unselected package python3-reentry. Preparing to unpack .../65-python3-reentry_1.3.2-1_all.deb ... Unpacking python3-reentry (1.3.2-1) ... Selecting previously unselected package socat. Preparing to unpack .../66-socat_1.7.4.1-3ubuntu4_amd64.deb ... Unpacking socat (1.7.4.1-3ubuntu4) ... Selecting previously unselected package rabbitmq-server. Preparing to unpack .../67-rabbitmq-server_3.9.13-1_all.deb ... Unpacking rabbitmq-server (3.9.13-1) ... Setting up python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Setting up libpython3.10:amd64 (3.10.6-1~22.04.2) ... Setting up erlang-base (1:24.2.1+dfsg-1) ... Searching for services which depend on erlang and should be started... none found. Setting up python3-colorama (0.4.4-1) ... Setting up libcbor0.8:amd64 (0.8.0-2ubuntu1) ... Setting up erlang-xmerl (1:24.2.1+dfsg-1) ... Setting up cron (3.0pl1-137ubuntu3) ... Adding group `crontab' (GID 102) ... Done. invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up libpq5:amd64 (14.6-0ubuntu0.22.04.1) ... Setting up erlang-syntax-tools (1:24.2.1+dfsg-1) ... Setting up python3-click (8.0.3-1) ... Setting up locales (2.35-0ubuntu3.1) ... Generating locales (this might take a while)... Generation complete. Setting up tzdata (2022g-0ubuntu0.22.04.1) ... Current default time zone: 'Etc/UTC' Local time is now: Fri Feb 3 17:39:29 UTC 2023. Universal Time is now: Fri Feb 3 17:39:29 UTC 2023. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up python3-six (1.16.0-3ubuntu1) ... Setting up erlang-parsetools (1:24.2.1+dfsg-1) ... Setting up libexpat1-dev:amd64 (2.4.7-1ubuntu0.2) ... Setting up libwrap0:amd64 (7.6.q-31build2) ... Setting up ssl-cert (1.1.2) ... Setting up socat (1.7.4.1-3ubuntu4) ... Setting up libssl-dev:amd64 (3.0.2-0ubuntu1.7) ... Setting up sudo (1.9.9-1ubuntu2.2) ... Setting up libpython3.10-dev:amd64 (3.10.6-1~22.04.2) ... Setting up ucf (3.0043) ... Setting up erlang-asn1 (1:24.2.1+dfsg-1) ... Setting up erlang-tftp (1:24.2.1+dfsg-1) ... Setting up python3.10-dev (3.10.6-1~22.04.2) ... Setting up libmd0:amd64 (1.0.4-1build1) ... Setting up libjson-perl (4.04000-1) ... Setting up libxslt1.1:amd64 (1.1.34-4ubuntu0.22.04.1) ... Setting up erlang-mnesia (1:24.2.1+dfsg-1) ... Setting up netbase (6.3) ... Setting up libjs-jquery (3.6.0+dfsg+~3.5.13-1) ... Setting up erlang-crypto (1:24.2.1+dfsg-1) ... Setting up libfido2-1:amd64 (1.10.0-1) ... Setting up libbsd0:amd64 (0.11.5-1) ... Setting up python3-lib2to3 (3.10.6-1~22.04) ... Setting up libjs-underscore (1.13.2~dfsg-2) ... Setting up libpopt0:amd64 (1.18-3build1) ... Setting up python3-distutils (3.10.6-1~22.04) ... Setting up logrotate (3.19.0-1ubuntu1.1) ... Setting up postgresql-client-common (238) ... Setting up libpython3-dev:amd64 (3.10.6-1~22.04) ... Setting up python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Setting up python3-reentry (1.3.2-1) ... Setting up erlang-runtime-tools (1:24.2.1+dfsg-1) ... Setting up libedit2:amd64 (3.1-20210910-1build1) ... Setting up erlang-tools (1:24.2.1+dfsg-1) ... Setting up libpq-dev (14.6-0ubuntu0.22.04.1) ... Setting up postgresql-client-14 (14.6-0ubuntu0.22.04.1) ... update-alternatives: using /usr/share/postgresql/14/man/man1/psql.1.gz to provide /usr/share/man/man1/psql.1.gz (psql.1.gz) in auto mode Setting up python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Setting up erlang-snmp (1:24.2.1+dfsg-1) ... Setting up erlang-public-key (1:24.2.1+dfsg-1) ... Setting up postgresql-common (238) ... Adding user postgres to group ssl-cert Creating config file /etc/postgresql-common/createcluster.conf with new version Building PostgreSQL dictionaries from installed myspell/hunspell packages... Removing obsolete dictionary files: Setting up python3-pip (22.0.2+dfsg-1ubuntu0.1) ... Setting up libjs-sphinxdoc (4.3.2-1) ... Setting up libllvm14:amd64 (1:14.0.0-1ubuntu1) ... Setting up erlang-ssl (1:24.2.1+dfsg-1) ... Setting up postgresql-14 (14.6-0ubuntu0.22.04.1) ... Creating new PostgreSQL cluster 14/main ... /usr/lib/postgresql/14/bin/initdb -D /var/lib/postgresql/14/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/14/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 update-alternatives: using /usr/share/postgresql/14/man/man1/postmaster.1.gz to provide /usr/share/man/man1/postmaster.1.gz (postmaster.1.gz) in auto mode invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up openssh-client (1:8.9p1-3ubuntu0.1) ... update-alternatives: using /usr/bin/ssh to provide /usr/bin/rsh (rsh) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/rsh.1.gz because associated file /usr/share/man/man1/ssh.1.gz (of link group rsh) doesn't exist update-alternatives: using /usr/bin/slogin to provide /usr/bin/rlogin (rlogin) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/rlogin.1.gz because associated file /usr/share/man/man1/slogin.1.gz (of link group rlogin) doesn't exist update-alternatives: using /usr/bin/scp to provide /usr/bin/rcp (rcp) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/rcp.1.gz because associated file /usr/share/man/man1/scp.1.gz (of link group rcp) doesn't exist Setting up erlang-os-mon (1:24.2.1+dfsg-1) ... Setting up erlang-eldap (1:24.2.1+dfsg-1) ... Setting up python3-dev (3.10.6-1~22.04) ... Setting up erlang-ftp (1:24.2.1+dfsg-1) ... Setting up postgresql (14+238) ... Setting up openssh-sftp-server (1:8.9p1-3ubuntu0.1) ... Setting up openssh-server (1:8.9p1-3ubuntu0.1) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:NGJaAoRPtJ0kwlPwKTgm7GJuNTYCMjKifQ48y7yhBD4 root@9880e4528015 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:XPSqeePt+zz2mGHkcpyjeVaMjQJx9S4809r5F/PSUU4 root@9880e4528015 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:wDF4w1ibQJHZpwvga12G48o5Pu27KuDUqtS5lS5Jxjc root@9880e4528015 (ED25519) invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up erlang-inets (1:24.2.1+dfsg-1) ... Setting up rabbitmq-server (3.9.13-1) ... Adding group `rabbitmq' (GID 106) ... Done. Adding system user `rabbitmq' (UID 104) ... Adding new user `rabbitmq' (UID 104) with group `rabbitmq' ... Not creating home directory `/var/lib/rabbitmq'. invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up ssh (1:8.9p1-3ubuntu0.1) ... Processing triggers for libc-bin (2.35-0ubuntu3.1) ... ./test_aiida.sh: line 40: 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. Adding user `ubuntu' ... Adding new group `ubuntu' (1000) ... Adding new user `ubuntu' (1000) with group `ubuntu' ... Creating home directory `/home/ubuntu' ... Copying files from `/etc/skel' ... ========== 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-gaussian-datatypes Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl (25 kB) Collecting ruamel.yaml>=0.16.5 Downloading ruamel.yaml-0.17.21-py3-none-any.whl (109 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 109.5/109.5 KB 4.8 MB/s eta 0:00:00 Collecting cp2k-output-tools Downloading cp2k_output_tools-0.5.0-py3-none-any.whl (22 kB) Collecting ase Downloading ase-3.22.1-py3-none-any.whl (2.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2.2/2.2 MB 42.0 MB/s eta 0:00:00 Collecting aiida-core<3.0.0,>=2.0.0 Downloading aiida_core-2.2.1-py3-none-any.whl (1.3 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.3/1.3 MB 72.9 MB/s eta 0:00:00 Collecting pytest-cov~=2.11.1 Downloading pytest_cov-2.11.1-py2.py3-none-any.whl (20 kB) Collecting bumpver==2022.1119 Downloading bumpver-2022.1119-py2.py3-none-any.whl (56 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 56.9/56.9 KB 8.9 MB/s eta 0:00:00 Collecting pgtest~=1.3 Downloading pgtest-1.3.2-py2.py3-none-any.whl (9.1 kB) Collecting pytest~=6.0 Downloading pytest-6.2.5-py3-none-any.whl (280 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 280.7/280.7 KB 40.3 MB/s eta 0:00:00 Collecting coverage Downloading coverage-7.1.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (226 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 226.7/226.7 KB 31.3 MB/s eta 0:00:00 Collecting pre-commit~=2.19 Downloading pre_commit-2.21.0-py2.py3-none-any.whl (201 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 201.9/201.9 KB 29.5 MB/s eta 0:00:00 Collecting pathlib2 Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl (18 kB) Collecting lexid Downloading lexid-2021.1006-py2.py3-none-any.whl (7.6 kB) Requirement already satisfied: setuptools>=45.0.0 in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.0.0b0) (59.6.0) Collecting toml Downloading toml-0.10.2-py2.py3-none-any.whl (16 kB) Requirement already satisfied: click in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.0.0b0) (8.0.3) Requirement already satisfied: colorama>=0.4 in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.0.0b0) (0.4.4) Collecting requests~=2.0 Downloading requests-2.28.2-py3-none-any.whl (62 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 62.8/62.8 KB 10.4 MB/s eta 0:00:00 Collecting circus~=0.18.0 Downloading circus-0.18.0-py3-none-any.whl (200 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 200.6/200.6 KB 29.9 MB/s eta 0:00:00 Collecting graphviz~=0.13 Downloading graphviz-0.20.1-py3-none-any.whl (47 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 47.0/47.0 KB 6.1 MB/s eta 0:00:00 Collecting upf_to_json~=0.9.2 Downloading upf_to_json-0.9.5-py3-none-any.whl (12 kB) Collecting psutil~=5.6 Downloading psutil-5.9.4-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (280 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 280.2/280.2 KB 36.5 MB/s eta 0:00:00 Collecting sqlalchemy~=1.4.22 Downloading SQLAlchemy-1.4.46-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (1.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.6/1.6 MB 96.9 MB/s eta 0:00:00 Collecting tqdm~=4.45 Downloading tqdm-4.64.1-py2.py3-none-any.whl (78 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 78.5/78.5 KB 9.5 MB/s eta 0:00:00 Collecting paramiko>=2.7.2,~=2.7 Downloading paramiko-2.12.0-py2.py3-none-any.whl (213 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 213.1/213.1 KB 27.1 MB/s eta 0:00:00 Collecting disk-objectstore~=0.6.0 Downloading disk_objectstore-0.6.0-py3-none-any.whl (64 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 64.9/64.9 KB 10.5 MB/s eta 0:00:00 Collecting aio-pika~=6.6 Downloading aio_pika-6.8.2-py3-none-any.whl (42 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 42.3/42.3 KB 6.8 MB/s eta 0:00:00 Collecting psycopg2-binary~=2.8 Downloading psycopg2_binary-2.9.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.0 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 3.0/3.0 MB 105.1 MB/s eta 0:00:00 Collecting werkzeug<2.2 Downloading Werkzeug-2.1.2-py3-none-any.whl (224 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 224.9/224.9 KB 15.6 MB/s eta 0:00:00 Collecting pyyaml~=6.0 Downloading PyYAML-6.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_12_x86_64.manylinux2010_x86_64.whl (682 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 682.2/682.2 KB 58.3 MB/s eta 0:00:00 Collecting pgsu~=0.2.1 Downloading pgsu-0.2.3.tar.gz (8.5 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 ipython~=7.20 Downloading ipython-7.34.0-py3-none-any.whl (793 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 793.8/793.8 KB 5.9 MB/s eta 0:00:00 Collecting tabulate~=0.8.5 Downloading tabulate-0.8.10-py3-none-any.whl (29 kB) Collecting alembic~=1.2 Downloading alembic-1.9.2-py3-none-any.whl (210 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 210.6/210.6 KB 3.1 MB/s eta 0:00:00 Collecting kiwipy[rmq]~=0.7.7 Downloading kiwipy-0.7.7-py3-none-any.whl (29 kB) Collecting click-spinner~=0.1.8 Downloading click_spinner-0.1.10-py2.py3-none-any.whl (4.0 kB) Collecting click-config-file~=0.6.0 Downloading click_config_file-0.6.0-py2.py3-none-any.whl (6.0 kB) Collecting jinja2~=3.0 Downloading 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(pyproject.toml): finished with status 'done' Created wheel for pgsu: filename=pgsu-0.2.3-py3-none-any.whl size=8899 sha256=a2de8ccbf298b97970b9bb5ab9c6684a755ab12acb2a1524ccf7ca47f2fa6d4c Stored in directory: /root/.cache/pip/wheels/2b/59/ca/c012ffa6234eecc59f1f29afad1a4e24d792d54a05afcf7c47 Successfully built aiida-cp2k pgsu Installing collected packages: wcwidth, upf_to_json, regex, pytz, ptyprocess, pickleshare, pamqp, distlib, click-spinner, charset-normalizer, backcall, asn1crypto, zipp, wrapt, werkzeug, urllib3, typing-extensions, transitions, traitlets, tqdm, tornado, toml, tabulate, shortuuid, scramp, ruamel.yaml.clib, pyzmq, pyyaml, python-dateutil, pyrsistent, pyparsing, pygments, pycparser, py, psycopg2-binary, psutil, prompt-toolkit, pluggy, platformdirs, pillow, pexpect, pathlib2, parso, packaging, numpy, nodeenv, nest_asyncio, multidict, MarkupSafe, lexid, kiwisolver, iniconfig, idna, identify, greenlet, graphviz, fonttools, filelock, decorator, cycler, coverage, configobj, click, cfgv, certifi, bcrypt, attrs, async-generator, archive-path, yarl, virtualenv, sqlalchemy, scipy, ruamel.yaml, requests, pytest, pydantic, pint, pgsu, pg8000, matplotlib-inline, Mako, jsonschema, jinja2, jedi, importlib-metadata, deprecation, cp2k-output-tools, contourpy, click-config-file, circus, cffi, bumpver, pytray, pytest-cov, pynacl, pre-commit, pgtest, matplotlib, ipython, disk-objectstore, cryptography, cp2k-input-tools, alembic, aiormq, paramiko, kiwipy, ase, aio-pika, plumpy, aiida-core, aiida-gaussian-datatypes, aiida-cp2k Attempting uninstall: click Found existing installation: click 8.0.3 Not uninstalling click at /usr/lib/python3/dist-packages, outside environment /usr Can't uninstall 'click'. No files were found to uninstall. Successfully installed Mako-1.2.4 MarkupSafe-2.1.2 aiida-core-2.2.1 aiida-cp2k-2.0.0b0 aiida-gaussian-datatypes-0.5.1 aio-pika-6.8.1 aiormq-3.3.1 alembic-1.9.2 archive-path-0.4.2 ase-3.22.1 asn1crypto-1.5.1 async-generator-1.10 attrs-22.2.0 backcall-0.2.0 bcrypt-4.0.1 bumpver-2022.1119 certifi-2022.12.7 cffi-1.15.1 cfgv-3.3.1 charset-normalizer-3.0.1 circus-0.18.0 click-8.1.3 click-config-file-0.6.0 click-spinner-0.1.10 configobj-5.0.8 contourpy-1.0.7 coverage-7.1.0 cp2k-input-tools-0.8.2 cp2k-output-tools-0.5.0 cryptography-39.0.0 cycler-0.11.0 decorator-5.1.1 deprecation-2.1.0 disk-objectstore-0.6.0 distlib-0.3.6 filelock-3.9.0 fonttools-4.38.0 graphviz-0.20.1 greenlet-2.0.2 identify-2.5.17 idna-3.4 importlib-metadata-4.13.0 iniconfig-2.0.0 ipython-7.34.0 jedi-0.18.2 jinja2-3.1.2 jsonschema-3.2.0 kiwipy-0.7.7 kiwisolver-1.4.4 lexid-2021.1006 matplotlib-3.6.3 matplotlib-inline-0.1.6 multidict-6.0.4 nest_asyncio-1.5.6 nodeenv-1.7.0 numpy-1.24.1 packaging-23.0 pamqp-2.3.0 paramiko-2.12.0 parso-0.8.3 pathlib2-2.3.7.post1 pexpect-4.8.0 pg8000-1.29.4 pgsu-0.2.3 pgtest-1.3.2 pickleshare-0.7.5 pillow-9.4.0 pint-0.17 platformdirs-2.6.2 pluggy-1.0.0 plumpy-0.21.3 pre-commit-2.21.0 prompt-toolkit-3.0.36 psutil-5.9.4 psycopg2-binary-2.9.5 ptyprocess-0.7.0 py-1.11.0 pycparser-2.21 pydantic-1.10.4 pygments-2.14.0 pynacl-1.5.0 pyparsing-3.0.9 pyrsistent-0.19.3 pytest-6.2.5 pytest-cov-2.11.1 python-dateutil-2.8.2 pytray-0.3.4 pytz-2021.3 pyyaml-6.0 pyzmq-25.0.0 regex-2021.11.10 requests-2.28.2 ruamel.yaml-0.17.21 ruamel.yaml.clib-0.2.7 scipy-1.10.0 scramp-1.4.4 shortuuid-1.0.11 sqlalchemy-1.4.46 tabulate-0.8.10 toml-0.10.2 tornado-6.2 tqdm-4.64.1 traitlets-5.9.0 transitions-0.7.2 typing-extensions-4.4.0 upf_to_json-0.9.5 urllib3-1.26.14 virtualenv-20.17.1 wcwidth-0.2.6 werkzeug-2.1.2 wrapt-1.14.1 yarl-1.8.2 zipp-3.12.0 WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv ========== Configuring AiiDA ========== * Starting RabbitMQ Messaging Server rabbitmq-server ...done. * Starting PostgreSQL 14 database server ...done. ========== Running AiiDA-CP2K Tests ========== ============================= test session starts ============================== platform linux -- Python 3.10.6, pytest-6.2.5, py-1.11.0, pluggy-1.0.0 rootdir: /opt/aiida-cp2k, configfile: pyproject.toml plugins: cov-2.11.1 collected 40 items examples/gaussian_datatypes/example_automatic.py . [ 2%] examples/gaussian_datatypes/example_explicit.py . [ 5%] examples/single_calculations/example_bands.py . [ 7%] examples/single_calculations/example_dft.py . [ 10%] examples/single_calculations/example_dft_atomic_kinds.py . [ 12%] examples/single_calculations/example_failure.py . [ 15%] examples/single_calculations/example_geopt.py . [ 17%] examples/single_calculations/example_max_error.py . [ 20%] examples/single_calculations/example_mm.py . [ 22%] examples/single_calculations/example_multiple_force_eval.py . [ 25%] examples/single_calculations/example_no_struct.py . [ 27%] examples/single_calculations/example_precision.py . [ 30%] examples/single_calculations/example_restart.py . [ 32%] examples/single_calculations/example_structure_through_file.py . [ 35%] examples/workchains/example_base_energy_restart.py . [ 37%] examples/workchains/example_base_failed_restart.py . [ 40%] examples/workchains/example_base_geoopt_restart.py . [ 42%] test/test_gaussian_datatypes.py ........ [ 62%] test/test_input_generator.py ......... [ 85%] test/test_parser.py ..... [ 97%] test/test_xyz.py . [100%] =============================== warnings summary =============================== ../../usr/local/lib/python3.10/dist-packages/aiida/manage/configuration/settings.py:59 /usr/local/lib/python3.10/dist-packages/aiida/manage/configuration/settings.py:59: UserWarning: Creating AiiDA configuration folder `/home/ubuntu/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') examples/gaussian_datatypes/example_automatic.py::example_gdt /usr/local/lib/python3.10/dist-packages/aiida/manage/configuration/settings.py:59: UserWarning: Creating AiiDA configuration folder `/tmp/pytest-of-ubuntu/pytest-0/config0/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') ../../usr/local/lib/python3.10/dist-packages/_pytest/cacheprovider.py:428 /usr/local/lib/python3.10/dist-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)) ../../usr/local/lib/python3.10/dist-packages/_pytest/stepwise.py:49 /usr/local/lib/python3.10/dist-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 ================== 40 passed, 4 warnings in 320.55s (0:05:20) ================== Summary: aiida-cp2k commit 8f981eb works fine. Status: OK Removing intermediate container 9880e4528015 ---> 2d5fc2986831 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in d9e305bf97e5 Removing intermediate container d9e305bf97e5 ---> a57c84ee1952 Step 41/41 : ENTRYPOINT [] ---> Running in ca3f61464419 Removing intermediate container ca3f61464419 ---> 2897e61e8ed7 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 2897e61e8ed7 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### EndDate: 2023-02-03 17:47:26+00:00