StartDate: 2024-04-10 06:09:29+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 10d5862cfdc6bbd0948853da3ffa8e3af272c7f9 CommitTime: 2024-04-09 23:50:49 +0200 CommitAuthor: Ole Schütt CommitSubject: Manual: Add support for youtube videos #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=10d5862cfdc6bbd0948853da3ffa8e3af272c7f9 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 394.2MB Step 1/41 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu bccd10f490ab: Pulling fs layer bccd10f490ab: Verifying Checksum bccd10f490ab: Download complete bccd10f490ab: Pull complete Digest: sha256:77906da86b60585ce12215807090eb327e7386c8fafb5402369e421f44eff17e Status: Downloaded newer image for ubuntu:22.04 ---> ca2b0f26964c Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 03d16d9e2c6a Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 72223eb0b8d0 Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 432bb79a897a Step 5/41 : RUN mkdir scripts ---> Using cache ---> 1bac2e842a38 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 ---> 94fa08efe2f0 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> a9437683062a Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 12ff9cf83aed Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> bb48ad285a7b Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> c92c8d7dd493 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 033cc1ebd13c Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 843b85097872 Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> fa81e1dda2cd Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 0e1fba43601b Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 8c902fb666ef Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> a12e3572c9d1 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ff7670df5622 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 486165f28bb7 Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> ebac98ece855 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 47d5dc5407e4 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> c47f20cb16d9 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 8d55cefeb393 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 4722b5a27941 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 5aa9a2bab2d8 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 7fe588a9aa32 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 9442d919667a Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> f20fbac72655 Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> e46326340917 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> 36c52d8b2c2f Step 30/41 : COPY ./Makefile . ---> Using cache ---> 333093fadb36 Step 31/41 : COPY ./src ./src ---> Using cache ---> 187b6751a929 Step 32/41 : COPY ./exts ./exts ---> Using cache ---> a76cbc7f480b Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> e5f5fa821b98 Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/" ---> Using cache ---> 5cd6b509fcbb Step 35/41 : COPY ./data ./data ---> Using cache ---> ca37acccf66f Step 36/41 : COPY ./tests ./tests ---> Using cache ---> e852bb2d3d25 Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> 981e8cbeabf5 Step 38/41 : COPY ./tools/docker/scripts/test_aiida.sh . ---> c989e18492da Step 39/41 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Running in 095ce469f285 ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed 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 ... 13440 files and directories currently installed.) Preparing to unpack .../00-cron_3.0pl1-137ubuntu3_amd64.deb ... Unpacking cron (3.0pl1-137ubuntu3) ... Selecting previously unselected package libmd0:amd64. Preparing to unpack .../01-libmd0_1.0.4-1build1_amd64.deb ... Unpacking libmd0:amd64 (1.0.4-1build1) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../02-libbsd0_0.11.5-1_amd64.deb ... 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Selecting previously unselected package rabbitmq-server. Preparing to unpack .../68-rabbitmq-server_3.9.13-1ubuntu0.22.04.2_all.deb ... Unpacking rabbitmq-server (3.9.13-1ubuntu0.22.04.2) ... Setting up python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Setting up libexpat1:amd64 (2.4.7-1ubuntu0.3) ... Setting up libpython3.10:amd64 (3.10.12-1~22.04.3) ... Setting up erlang-base (1:24.2.1+dfsg-1ubuntu0.1) ... 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-1ubuntu0.1) ... 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 (14.11-0ubuntu0.22.04.1) ... Setting up erlang-syntax-tools (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up python3-click (8.0.3-1) ... Setting up locales (2.35-0ubuntu3.6) ... Generating locales (this might take a while)... Generation complete. Setting up tzdata (2024a-0ubuntu0.22.04) ... Current default time zone: 'Etc/UTC' Local time is now: Wed Apr 10 06:16:31 UTC 2024. Universal Time is now: Wed Apr 10 06:16:31 UTC 2024. 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-1ubuntu0.1) ... Setting up libexpat1-dev:amd64 (2.4.7-1ubuntu0.3) ... 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 (3.0.2-0ubuntu1.15) ... Setting up sudo (1.9.9-1ubuntu2.4) ... Setting up libpython3.10-dev:amd64 (3.10.12-1~22.04.3) ... Setting up ucf (3.0043) ... Setting up erlang-asn1 (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up erlang-tftp (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up python3.10-dev (3.10.12-1~22.04.3) ... 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-1ubuntu0.1) ... 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-1ubuntu0.1) ... Setting up libfido2-1:amd64 (1.10.0-1) ... Setting up libbsd0:amd64 (0.11.5-1) ... Setting up python3-lib2to3 (3.10.8-1~22.04) ... Setting up libjs-underscore (1.13.2~dfsg-2) ... Setting up libpopt0:amd64 (1.18-3build1) ... Setting up python3-distutils (3.10.8-1~22.04) ... 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-1ubuntu0.1) ... Setting up libedit2:amd64 (3.1-20210910-1build1) ... Setting up erlang-tools (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up libpq-dev (14.11-0ubuntu0.22.04.1) ... Setting up postgresql-client-14 (14.11-0ubuntu0.22.04.1) ... 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-1ubuntu0.1) ... Setting up erlang-public-key (1:24.2.1+dfsg-1ubuntu0.1) ... 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-1ubuntu0.4) ... Setting up libjs-sphinxdoc (4.3.2-1) ... Setting up libllvm14:amd64 (1:14.0.0-1ubuntu1.1) ... Setting up erlang-ssl (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up postgresql-14 (14.11-0ubuntu0.22.04.1) ... 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 (1:8.9p1-3ubuntu0.6) ... 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-1ubuntu0.1) ... Setting up erlang-eldap (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up python3-dev (3.10.6-1~22.04) ... Setting up erlang-ftp (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up postgresql (14+238) ... Setting up openssh-sftp-server (1:8.9p1-3ubuntu0.6) ... Setting up openssh-server (1:8.9p1-3ubuntu0.6) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:ZdzSfov6Cizlh43T5jnQ34UMly4siodeQS8K28BNOVc root@095ce469f285 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:qltan88nSSyzjXcxy5kYJTq2olAIA2r9oOGYOOjqhmY root@095ce469f285 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:vy1uTejFTu9lPMp4XnYSmTb/E1DVX2pJ+CoLBOEHJAQ root@095ce469f285 (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-1ubuntu0.1) ... Setting up rabbitmq-server (3.9.13-1ubuntu0.22.04.2) ... 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 (1:8.9p1-3ubuntu0.6) ... Processing triggers for libc-bin (2.35-0ubuntu3.6) ... ./test_aiida.sh: line 42: 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 ruamel.yaml>=0.16.5 Downloading ruamel.yaml-0.18.6-py3-none-any.whl (117 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 117.8/117.8 KB 1.2 MB/s eta 0:00:00 Collecting ase Downloading ase-3.22.1-py3-none-any.whl (2.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2.2/2.2 MB 12.4 MB/s eta 0:00:00 Collecting aiida-gaussian-datatypes Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl (25 kB) Collecting cp2k-output-tools Downloading cp2k_output_tools-0.5.0-py3-none-any.whl (22 kB) Collecting aiida-core<3.0.0,>=2.0.0 Downloading aiida_core-2.5.1-py3-none-any.whl (1.3 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.3/1.3 MB 71.5 MB/s eta 0:00:00 Collecting pre-commit~=3.6 Downloading pre_commit-3.7.0-py2.py3-none-any.whl (204 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 204.2/204.2 KB 38.7 MB/s eta 0:00:00 Collecting pgtest~=1.3 Downloading pgtest-1.3.2-py2.py3-none-any.whl (9.1 kB) Collecting bumpver==2022.1119 Downloading bumpver-2022.1119-py2.py3-none-any.whl (56 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 56.9/56.9 KB 12.6 MB/s eta 0:00:00 Collecting pytest~=6.0 Downloading pytest-6.2.5-py3-none-any.whl (280 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 280.7/280.7 KB 46.5 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 coverage Downloading coverage-7.4.4-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (233 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 233.5/233.5 KB 40.7 MB/s eta 0:00:00 Collecting pathlib2 Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl (18 kB) Requirement already satisfied: colorama>=0.4 in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (0.4.4) Requirement already satisfied: setuptools>=45.0.0 in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (59.6.0) Collecting toml Downloading toml-0.10.2-py2.py3-none-any.whl (16 kB) Collecting lexid Downloading lexid-2021.1006-py2.py3-none-any.whl (7.6 kB) Requirement already satisfied: click in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (8.0.3) Collecting tqdm~=4.45 Downloading tqdm-4.66.2-py3-none-any.whl (78 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 78.3/78.3 KB 17.0 MB/s eta 0:00:00 Collecting graphviz~=0.19 Downloading graphviz-0.20.3-py3-none-any.whl (47 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 47.1/47.1 KB 10.5 MB/s eta 0:00:00 Collecting pgsu~=0.2.1 Downloading pgsu-0.2.4.tar.gz (9.9 kB) Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting paramiko>=2.7.2,~=2.7 Downloading paramiko-2.12.0-py2.py3-none-any.whl (213 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 213.1/213.1 KB 41.5 MB/s eta 0:00:00 Collecting click Downloading click-8.1.7-py3-none-any.whl (97 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 97.9/97.9 KB 24.3 MB/s eta 0:00:00 Collecting kiwipy[rmq]~=0.7.7 Downloading kiwipy-0.7.8-py3-none-any.whl (29 kB) Collecting aio-pika~=6.6 Downloading aio_pika-6.8.2-py3-none-any.whl (42 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 42.3/42.3 KB 7.5 MB/s eta 0:00:00 Collecting sqlalchemy~=2.0 Downloading SQLAlchemy-2.0.29-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.1 MB) 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Collecting pydantic~=2.4 Downloading pydantic-2.6.4-py3-none-any.whl (394 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 394.9/394.9 KB 59.3 MB/s eta 0:00:00 Collecting plumpy~=0.21.6 Downloading plumpy-0.21.10-py3-none-any.whl (74 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.4/74.4 KB 17.5 MB/s eta 0:00:00 Collecting click-spinner~=0.1.8 Downloading click_spinner-0.1.10-py2.py3-none-any.whl (4.0 kB) Collecting psycopg2-binary~=2.8 Downloading psycopg2_binary-2.9.9-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.0 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 3.0/3.0 MB 112.7 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 40.9 MB/s eta 0:00:00 Collecting numpy~=1.21 Downloading numpy-1.26.4-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (18.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 18.2/18.2 MB 47.2 MB/s eta 0:00:00 Collecting wrapt~=1.11 Downloading wrapt-1.16.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (80 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 80.3/80.3 KB 18.0 MB/s eta 0:00:00 Collecting pyyaml~=6.0 Downloading PyYAML-6.0.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (705 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 705.5/705.5 KB 77.5 MB/s eta 0:00:00 Collecting archive-path~=0.4.2 Downloading archive_path-0.4.2-py3-none-any.whl (18 kB) Collecting disk-objectstore~=1.0 Downloading disk_objectstore-1.1.0-py3-none-any.whl (70 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 70.3/70.3 KB 17.0 MB/s eta 0:00:00 Collecting psutil~=5.6 Downloading psutil-5.9.8-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (288 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 288.2/288.2 KB 46.9 MB/s eta 0:00:00 Collecting docstring-parser Downloading docstring_parser-0.16-py3-none-any.whl (36 kB) Collecting importlib-metadata~=6.0 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sha256=8b4a0111530431867960175ff09abdaed7c133dadfbc03569666d55d31b98d51 Stored in directory: /root/.cache/pip/wheels/05/d5/be/0041e03d4ab4bd55f731a084850a4188a8e832ea4536477fbc Successfully built aiida-cp2k pgsu Installing collected packages: wcwidth, upf_to_json, regex, pytz, pure-eval, ptyprocess, pamqp, distlib, click-spinner, asn1crypto, zipp, wrapt, urllib3, typing-extensions, transitions, traitlets, tqdm, tornado, toml, tabulate, shortuuid, scramp, ruamel.yaml.clib, pyzmq, pyyaml, python-dateutil, 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, executing, exceptiongroup, docstring-parser, decorator, cycler, coverage, click, charset-normalizer, cfgv, certifi, bcrypt, attrs, async-generator, asttokens, archive-path, annotated-types, yarl, virtualenv, stack-data, sqlalchemy, scipy, ruamel.yaml, requests, pytest, pydantic-core, Pint, pgsu, pg8000, matplotlib-inline, Mako, jinja2, jedi, importlib-metadata, deprecation, cp2k-output-tools, contourpy, circus, cffi, bumpver, pytray, pytest-cov, pynacl, pydantic, pre-commit, pgtest, matplotlib, ipython, disk-objectstore, cryptography, alembic, aiormq, paramiko, kiwipy, cp2k-input-tools, 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-1.3.2 MarkupSafe-2.1.5 Pint-0.23 aiida-core-2.5.1 aiida-cp2k-2.1.0b1 aiida-gaussian-datatypes-0.5.1 aio-pika-6.8.1 aiormq-3.3.1 alembic-1.13.1 annotated-types-0.6.0 archive-path-0.4.2 ase-3.22.1 asn1crypto-1.5.1 asttokens-2.4.1 async-generator-1.10 attrs-23.2.0 bcrypt-4.1.2 bumpver-2022.1119 certifi-2024.2.2 cffi-1.16.0 cfgv-3.4.0 charset-normalizer-3.3.2 circus-0.18.0 click-8.1.7 click-spinner-0.1.10 contourpy-1.2.1 coverage-7.4.4 cp2k-input-tools-0.9.1 cp2k-output-tools-0.5.0 cryptography-42.0.5 cycler-0.12.1 decorator-5.1.1 deprecation-2.1.0 disk-objectstore-1.1.0 distlib-0.3.8 docstring-parser-0.16 exceptiongroup-1.2.0 executing-2.0.1 filelock-3.13.4 fonttools-4.51.0 graphviz-0.20.3 greenlet-3.0.3 identify-2.5.35 idna-3.6 importlib-metadata-6.11.0 iniconfig-2.0.0 ipython-8.23.0 jedi-0.18.2 jinja2-3.1.3 kiwipy-0.7.8 kiwisolver-1.4.5 lexid-2021.1006 matplotlib-3.8.4 matplotlib-inline-0.1.6 multidict-6.0.5 nest_asyncio-1.6.0 nodeenv-1.8.0 numpy-1.26.4 packaging-24.0 pamqp-2.3.0 paramiko-2.12.0 parso-0.8.4 pathlib2-2.3.7.post1 pexpect-4.9.0 pg8000-1.31.1 pgsu-0.2.4 pgtest-1.3.2 pillow-10.3.0 platformdirs-4.2.0 pluggy-1.4.0 plumpy-0.21.10 pre-commit-3.7.0 prompt-toolkit-3.0.43 psutil-5.9.8 psycopg2-binary-2.9.9 ptyprocess-0.7.0 pure-eval-0.2.2 py-1.11.0 pycparser-2.22 pydantic-2.6.4 pydantic-core-2.16.3 pygments-2.17.2 pynacl-1.5.0 pyparsing-3.1.2 pytest-6.2.5 pytest-cov-2.11.1 python-dateutil-2.9.0.post0 pytray-0.3.4 pytz-2021.3 pyyaml-6.0.1 pyzmq-25.1.2 regex-2021.11.10 requests-2.31.0 ruamel.yaml-0.18.6 ruamel.yaml.clib-0.2.8 scipy-1.13.0 scramp-1.4.4 shortuuid-1.0.13 sqlalchemy-2.0.29 stack-data-0.6.3 tabulate-0.8.10 toml-0.10.2 tornado-6.4 tqdm-4.66.2 traitlets-5.14.2 transitions-0.9.0 typing-extensions-4.11.0 upf_to_json-0.9.5 urllib3-2.2.1 virtualenv-20.25.1 wcwidth-0.2.13 wrapt-1.16.0 yarl-1.9.4 zipp-3.18.1 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 3.10.12, pytest-6.2.5, py-1.11.0, pluggy-1.4.0 rootdir: /opt/aiida-cp2k, configfile: pyproject.toml plugins: cov-2.11.1 collected 55 items examples/gaussian_datatypes/example_automatic.py E [ 1%] examples/gaussian_datatypes/example_explicit.py E [ 3%] examples/single_calculations/example_bands.py E [ 5%] examples/single_calculations/example_dft.py E [ 7%] examples/single_calculations/example_dft_atomic_kinds.py E [ 9%] examples/single_calculations/example_failure.py E [ 10%] examples/single_calculations/example_geopt.py E [ 12%] examples/single_calculations/example_max_error.py E [ 14%] examples/single_calculations/example_mm.py E [ 16%] examples/single_calculations/example_mm_md.py E [ 18%] examples/single_calculations/example_multiple_force_eval.py E [ 20%] examples/single_calculations/example_no_struct.py E [ 21%] examples/single_calculations/example_precision.py E [ 23%] examples/single_calculations/example_restart.py E [ 25%] examples/single_calculations/example_structure_through_file.py E [ 27%] examples/workchains/example_base_energy_restart.py E [ 29%] examples/workchains/example_base_failed_restart.py E [ 30%] examples/workchains/example_base_geoopt_restart.py E [ 32%] examples/workchains/example_base_md_reftraj_restart.py E [ 34%] examples/workchains/example_base_md_restart.py E [ 36%] test/test_datatype_helpers.py .... [ 43%] test/test_gaussian_datatypes.py EEEEEEEE [ 58%] test/test_input_generator.py ......... [ 74%] test/test_parser.py ............. [ 98%] test/test_xyz.py . [100%] ==================================== ERRORS ==================================== ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7fc9d15417e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ------------------------------ Captured log setup ------------------------------ DEBUG pgsu:__init__.py:141 Trying to connect via "psycopg2"... ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7fc9d251bac0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________________ ERROR at setup of example_bands ________________________ aiida_local_code_factory = .get_code at 0x7fc9d056e320> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7fc9d01c16c0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError __________________ ERROR at setup of example_dft_atomic_kinds __________________ aiida_local_code_factory = .get_code at 0x7fc9cff78c10> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of example_failure _______________________ aiida_local_code_factory = .get_code at 0x7fc9cff7b7f0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________________ ERROR at setup of example_geopt ________________________ aiida_local_code_factory = .get_code at 0x7fc9d01c2050> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7fc9d1956a70> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7fc9cfd07a30> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7fc9cfde79a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________ ERROR at setup of example_multiple_force_eval _________________ aiida_local_code_factory = .get_code at 0x7fc9cfb1a050> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of example_no_struct ______________________ aiida_local_code_factory = .get_code at 0x7fc9cfa5d3f0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of example_precision ______________________ aiida_local_code_factory = .get_code at 0x7fc9cfde4160> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of example_restart _______________________ aiida_local_code_factory = .get_code at 0x7fc9cfd07520> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________ ERROR at setup of example_structure_through_file _______________ aiida_local_code_factory = .get_code at 0x7fc9cf9780d0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7fc9cf97be20> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7fc9cf8de710> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7fc9cf669ab0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7fc9cf978550> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7fc9cfa5e3b0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of test_validation _______________________ aiida_local_code_factory = .get_code at 0x7fc9cfa5dab0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_validation_fail ____________________ aiida_local_code_factory = .get_code at 0x7fc9ce434f70> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________ ERROR at setup of test_validation_unused[multiple_o] _____________ aiida_local_code_factory = .get_code at 0x7fc9ce7a2950> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________ ERROR at setup of test_validation_mfe_noauto _________________ aiida_local_code_factory = .get_code at 0x7fc9ce7a3400> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_validation_mfe _____________________ aiida_local_code_factory = .get_code at 0x7fc9ce9d4670> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of test_without_kinds _____________________ aiida_local_code_factory = .get_code at 0x7fc9ce9d5bd0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_multiple_kinds _____________________ aiida_local_code_factory = .get_code at 0x7fc9ce7ccd30> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError __________________ ERROR at setup of test_multiple_kinds_auto __________________ aiida_local_code_factory = .get_code at 0x7fc9cf669630> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError =============================== 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}`.') test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] /usr/local/lib/python3.10/dist-packages/aiida/storage/psql_dos/orm/querybuilder/main.py:139: 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() test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] /usr/local/lib/python3.10/dist-packages/aiida/storage/psql_dos/orm/utils.py:83: 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) ../../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/cacheprovider.py:382 /usr/local/lib/python3.10/dist-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) ../../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 =========================== short test summary info ============================ ERROR examples/gaussian_datatypes/example_automatic.py::example_gdt - ValueEr... ERROR examples/gaussian_datatypes/example_explicit.py::example_gdt - ValueErr... ERROR examples/single_calculations/example_bands.py::example_bands - ValueErr... ERROR examples/single_calculations/example_dft.py::example_dft - ValueError: ... ERROR examples/single_calculations/example_dft_atomic_kinds.py::example_dft_atomic_kinds ERROR examples/single_calculations/example_failure.py::example_failure - Valu... ERROR examples/single_calculations/example_geopt.py::example_geopt - ValueErr... ERROR examples/single_calculations/example_max_error.py::example_dft - ValueE... ERROR examples/single_calculations/example_mm.py::example_mm - ValueError: Th... ERROR examples/single_calculations/example_mm_md.py::example_mm - ValueError:... ERROR examples/single_calculations/example_multiple_force_eval.py::example_multiple_force_eval ERROR examples/single_calculations/example_no_struct.py::example_no_struct - ... ERROR examples/single_calculations/example_precision.py::example_precision - ... ERROR examples/single_calculations/example_restart.py::example_restart - Valu... ERROR examples/single_calculations/example_structure_through_file.py::example_structure_through_file ERROR examples/workchains/example_base_energy_restart.py::example_base - Valu... ERROR examples/workchains/example_base_failed_restart.py::example_base - Valu... ERROR examples/workchains/example_base_geoopt_restart.py::example_base - Valu... ERROR examples/workchains/example_base_md_reftraj_restart.py::example_base - ... ERROR examples/workchains/example_base_md_restart.py::example_base - ValueErr... ERROR test/test_gaussian_datatypes.py::test_validation - ValueError: The exec... ERROR test/test_gaussian_datatypes.py::test_validation_fail - ValueError: The... ERROR test/test_gaussian_datatypes.py::test_validation_unused[multiple_o] - V... ERROR test/test_gaussian_datatypes.py::test_validation_mfe_noauto - ValueErro... ERROR test/test_gaussian_datatypes.py::test_validation_mfe - ValueError: The ... ERROR test/test_gaussian_datatypes.py::test_without_kinds - ValueError: The e... ERROR test/test_gaussian_datatypes.py::test_multiple_kinds - ValueError: The ... ERROR test/test_gaussian_datatypes.py::test_multiple_kinds_auto - ValueError:... ================= 27 passed, 21 warnings, 28 errors in 14.40s ================== Summary: Something is wrong with aiida-cp2k commit 400fa3d. Status: FAILED Removing intermediate container 095ce469f285 ---> fcbcffe9598c Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 898000ad0ac6 Removing intermediate container 898000ad0ac6 ---> 4e748f7dcbfd Step 41/41 : ENTRYPOINT [] ---> Running in cce57cffac97 Removing intermediate container cce57cffac97 ---> 1f0be0b0fb82 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 1f0be0b0fb82 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### EndDate: 2024-04-10 06:20:55+00:00