StartDate: 2024-04-23 06:15:53+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 1f285aab9e80d5f88cf770a48ae4166d0bfccb77 CommitTime: 2024-04-22 14:18:18 +0200 CommitAuthor: Hans Pabst CommitSubject: Better leverage mathconstants module (#3359) #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=1f285aab9e80d5f88cf770a48ae4166d0bfccb77 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 3c645031de29: Pulling fs layer 3c645031de29: Verifying Checksum 3c645031de29: Download complete 3c645031de29: Pull complete Digest: sha256:1b8d8ff4777f36f19bfe73ee4df61e3a0b789caeff29caa019539ec7c9a57f95 Status: Downloaded newer image for ubuntu:22.04 ---> 7af9ba4f0a47 Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 9dd3c38d749f Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 85614924da4a Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 7aff2b7aa738 Step 5/41 : RUN mkdir scripts ---> Using cache ---> 396b1dbd6ede 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 ---> 647732b64fd5 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 55700dee0a5a Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 53d4008825ec Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> b7ed63d2aec8 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> ba960a28d000 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 5e0dd371d8da Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> b6411bdd5988 Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> a337dd578665 Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> a805edf5d445 Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 89c3fab60b10 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 11ede4addb4c Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 28d01e379245 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 432ae994d46f Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> aa3695fb1a8a Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 2385437ba30d Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 99c9de45acee Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> f51168b70480 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 0d490d89a462 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> bf61ef83c357 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> f54ba4d1feaf Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 65095d18cd26 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 3909634d023e Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 3050171b81d5 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> b59dffc80ca7 Step 30/41 : COPY ./Makefile . ---> Using cache ---> 5dca7b701d23 Step 31/41 : COPY ./src ./src ---> Using cache ---> 52c3fda48c8a Step 32/41 : COPY ./exts ./exts ---> Using cache ---> 413e284dd6ab Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> b7da45776977 Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/" ---> Using cache ---> 142aa2e4b7c3 Step 35/41 : COPY ./data ./data ---> Using cache ---> 4fa68950441c Step 36/41 : COPY ./tests ./tests ---> Using cache ---> 0a9ee1e65c00 Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> c428bd7f6ce1 Step 38/41 : COPY ./tools/docker/scripts/test_aiida.sh . ---> 86a6c10aacca Step 39/41 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Running in 75b7b3e7ee04 ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package cron. 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Setting up python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... 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 (2.35-0ubuntu3.7) ... 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: Tue Apr 23 06:22:41 UTC 2024. Universal Time is now: Tue Apr 23 06:22:41 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 (1:8.9p1-3ubuntu0.7) ... 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 (1:8.9p1-3ubuntu0.7) ... Setting up openssh-server (1:8.9p1-3ubuntu0.7) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:rKt7Reyp7XC6yASbrCdiL4jL0DZ/TDArEuVHAyRIyJU root@75b7b3e7ee04 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:S4vyYHXPGMWcWbIa6Bdp9vDUDQkaBMoj5uVNVzwg6+Q root@75b7b3e7ee04 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:oiz5XXES9poSbwZGEwcz1OzYvqXH8DphIxs3V5YwJjk root@75b7b3e7ee04 (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 (1:8.9p1-3ubuntu0.7) ... 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 ase Downloading ase-3.22.1-py3-none-any.whl (2.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2.2/2.2 MB 10.4 MB/s eta 0:00:00 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 64.5 MB/s eta 0:00:00 Collecting ruamel.yaml>=0.16.5 Downloading ruamel.yaml-0.18.6-py3-none-any.whl (117 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 117.8/117.8 KB 8.1 MB/s eta 0:00:00 Collecting aiida-gaussian-datatypes Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl (25 kB) Collecting pre-commit~=3.6 Downloading pre_commit-3.7.0-py2.py3-none-any.whl (204 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 204.2/204.2 KB 30.7 MB/s eta 0:00:00 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 2.0 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 pgtest~=1.3 Downloading pgtest-1.3.2-py2.py3-none-any.whl (9.1 kB) Collecting pytest~=6.0 Downloading pytest-6.2.5-py3-none-any.whl (280 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 280.7/280.7 KB 3.5 MB/s eta 0:00:00 Collecting bumpver==2022.1119 Downloading bumpver-2022.1119-py2.py3-none-any.whl (56 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 56.9/56.9 KB 438.0 kB/s eta 0:00:00 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 lexid Downloading lexid-2021.1006-py2.py3-none-any.whl (7.6 kB) Collecting toml Downloading toml-0.10.2-py2.py3-none-any.whl (16 kB) Collecting pathlib2 Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl (18 kB) Requirement already satisfied: click in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (8.0.3) Collecting alembic~=1.2 Downloading alembic-1.13.1-py3-none-any.whl (233 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 233.4/233.4 KB 3.3 MB/s eta 0:00:00 Collecting jinja2~=3.0 Downloading Jinja2-3.1.3-py3-none-any.whl (133 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 133.2/133.2 KB 1.5 MB/s eta 0:00:00 Collecting pydantic~=2.4 Downloading pydantic-2.7.0-py3-none-any.whl (407 kB) 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PyYAML-6.0.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (705 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 705.5/705.5 KB 28.6 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 paramiko>=2.7.2,~=2.7 Downloading paramiko-2.12.0-py2.py3-none-any.whl (213 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 213.1/213.1 KB 26.8 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) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 3.1/3.1 MB 26.8 MB/s eta 0:00:00 Collecting jedi<0.19 Downloading jedi-0.18.2-py2.py3-none-any.whl (1.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.6/1.6 MB 26.8 MB/s eta 0:00:00 Collecting requests~=2.0 Downloading requests-2.31.0-py3-none-any.whl (62 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 62.6/62.6 KB 13.7 MB/s eta 0:00:00 Collecting tabulate~=0.8.5 Downloading tabulate-0.8.10-py3-none-any.whl (29 kB) Collecting ipython>=7 Downloading ipython-8.23.0-py3-none-any.whl (814 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 814.2/814.2 KB 27.9 MB/s eta 0:00:00 Collecting tqdm~=4.45 Downloading tqdm-4.66.2-py3-none-any.whl (78 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 78.3/78.3 KB 16.2 MB/s eta 0:00:00 Collecting pytz~=2021.1 Downloading pytz-2021.3-py2.py3-none-any.whl (503 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 503.5/503.5 KB 28.7 MB/s eta 0:00:00 Collecting aio-pika~=6.6 Downloading aio_pika-6.8.2-py3-none-any.whl (42 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 42.3/42.3 KB 3.0 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 8.8 MB/s eta 0:00:00 Collecting disk-objectstore~=1.0 Downloading disk_objectstore-1.1.0-py3-none-any.whl (70 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 70.3/70.3 KB 6.0 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 18.1 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 plumpy~=0.21.6 Downloading plumpy-0.21.10-py3-none-any.whl (74 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.4/74.4 KB 15.0 MB/s eta 0:00:00 Collecting importlib-metadata~=6.0 Downloading importlib_metadata-6.11.0-py3-none-any.whl (23 kB) 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 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 26.4 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 11.1 MB/s eta 0:00:00 Collecting pg8000>=1.10 Downloading pg8000-1.31.1-py3-none-any.whl (54 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 54.2/54.2 KB 13.4 MB/s eta 0:00:00 Collecting virtualenv>=20.10.0 Downloading virtualenv-20.25.3-py3-none-any.whl (3.9 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 3.9/3.9 MB 27.1 MB/s eta 0:00:00 Collecting identify>=1.0.0 Downloading identify-2.5.36-py2.py3-none-any.whl (98 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 99.0/99.0 KB 21.2 MB/s eta 0:00:00 Collecting cfgv>=2.0.0 Downloading cfgv-3.4.0-py2.py3-none-any.whl (7.2 kB) Collecting nodeenv>=0.11.1 Downloading nodeenv-1.8.0-py2.py3-none-any.whl (22 kB) Collecting pluggy<2.0,>=0.12 Downloading pluggy-1.5.0-py3-none-any.whl (20 kB) Collecting packaging Downloading packaging-24.0-py3-none-any.whl (53 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 53.5/53.5 KB 11.5 MB/s eta 0:00:00 Collecting iniconfig Downloading iniconfig-2.0.0-py3-none-any.whl (5.9 kB) Collecting py>=1.8.2 Downloading py-1.11.0-py2.py3-none-any.whl (98 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 98.7/98.7 KB 18.3 MB/s eta 0:00:00 Collecting attrs>=19.2.0 Downloading attrs-23.2.0-py3-none-any.whl (60 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 60.8/60.8 KB 14.0 MB/s eta 0:00:00 Collecting ruamel.yaml.clib>=0.2.7 Downloading ruamel.yaml.clib-0.2.8-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.manylinux_2_24_x86_64.whl (526 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 526.7/526.7 KB 28.1 MB/s eta 0:00:00 Collecting cp2k-input-tools>=0.8.0 Downloading cp2k_input_tools-0.9.1-py3-none-any.whl (1.4 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.4/1.4 MB 27.3 MB/s eta 0:00:00 Collecting scipy>=1.1.0 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0:00:00 Collecting MarkupSafe>=2.0 Downloading MarkupSafe-2.1.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (25 kB) Collecting shortuuid Downloading shortuuid-1.0.13-py3-none-any.whl (10 kB) Collecting async-generator Downloading async_generator-1.10-py3-none-any.whl (18 kB) Collecting pytray<0.4.0,>=0.2.2 Downloading pytray-0.3.4-py2.py3-none-any.whl (11 kB) Collecting deprecation Downloading deprecation-2.1.0-py2.py3-none-any.whl (11 kB) Collecting pamqp~=2.0 Downloading pamqp-2.3.0-py2.py3-none-any.whl (28 kB) Collecting aio-pika~=6.6 Downloading aio_pika-6.8.1-py3-none-any.whl (42 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 42.1/42.1 KB 7.7 MB/s eta 0:00:00 Collecting fonttools>=4.22.0 Downloading fonttools-4.51.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (4.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.6/4.6 MB 29.9 MB/s eta 0:00:00 Collecting python-dateutil>=2.7 Downloading python_dateutil-2.9.0.post0-py2.py3-none-any.whl (229 kB) 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paramiko>=2.7.2,~=2.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) (1.16.0) Collecting cryptography>=2.5 Downloading cryptography-42.0.5-cp39-abi3-manylinux_2_28_x86_64.whl (4.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 4.6/4.6 MB 29.5 MB/s eta 0:00:00 Collecting pynacl>=1.0.1 Downloading PyNaCl-1.5.0-cp36-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.manylinux_2_24_x86_64.whl (856 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 856.7/856.7 KB 32.5 MB/s eta 0:00:00 Collecting bcrypt>=3.1.3 Downloading bcrypt-4.1.2-cp39-abi3-manylinux_2_28_x86_64.whl (698 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 698.9/698.9 KB 30.1 MB/s eta 0:00:00 Collecting scramp>=1.4.4 Downloading scramp-1.4.5-py3-none-any.whl (12 kB) Collecting nest_asyncio~=1.5 Downloading nest_asyncio-1.6.0-py3-none-any.whl (5.2 kB) Collecting annotated-types>=0.4.0 Downloading annotated_types-0.6.0-py3-none-any.whl (12 kB) Collecting pydantic-core==2.18.1 Downloading 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(pyproject.toml): started Building wheel for pgsu (pyproject.toml): finished with status 'done' Created wheel for pgsu: filename=pgsu-0.2.4-py3-none-any.whl size=8903 sha256=f4fbfe9a85502f88221bca54fbf12262e98a7a725f6b71960fea451e7c487a2f 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-1.3.3 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-1.2.1 executing-2.0.1 filelock-3.13.4 fonttools-4.51.0 graphviz-0.20.3 greenlet-3.0.3 identify-2.5.36 idna-3.7 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-0.1.7 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-1.5.0 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-2.7.0 pydantic-core-2.18.1 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-26.0.2 regex-2021.11.10 requests-2.31.0 ruamel.yaml-0.18.6 ruamel.yaml.clib-0.2.8 scipy-1.13.0 scramp-1.4.5 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-5.14.3 transitions-0.9.0 typing-extensions-4.11.0 upf_to_json-0.9.5 urllib3-2.2.1 virtualenv-20.25.3 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-1.5.0 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 0x7f7be05d96c0> @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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ------------------------------ Captured log setup ------------------------------ DEBUG pgsu:__init__.py:141 Trying to connect via "psycopg2"... ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7f7bdf9c5480> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________________ ERROR at setup of example_bands ________________________ aiida_local_code_factory = .get_code at 0x7f7bdfd37b50> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7f7bdf5ffbe0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError __________________ ERROR at setup of example_dft_atomic_kinds __________________ aiida_local_code_factory = .get_code at 0x7f7bdf5ff010> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of example_failure _______________________ aiida_local_code_factory = .get_code at 0x7f7bdf9c57e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________________ ERROR at setup of example_geopt ________________________ aiida_local_code_factory = .get_code at 0x7f7bdf5edc60> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7f7bdf5ec430> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7f7bdf5fcdc0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7f7bdf9c6e60> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________ ERROR at setup of example_multiple_force_eval _________________ aiida_local_code_factory = .get_code at 0x7f7bdf250940> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of example_no_struct ______________________ aiida_local_code_factory = .get_code at 0x7f7bdefd37f0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of example_precision ______________________ aiida_local_code_factory = .get_code at 0x7f7bdfdda9e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of example_restart _______________________ aiida_local_code_factory = .get_code at 0x7f7bdefd0b80> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________ ERROR at setup of example_structure_through_file _______________ aiida_local_code_factory = .get_code at 0x7f7bdec18430> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f7bdec19c60> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f7bdf5fd630> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f7bdf141120> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f7bdeacfbe0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f7bdebb9510> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of test_validation _______________________ aiida_local_code_factory = .get_code at 0x7f7bdebb9630> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_validation_fail ____________________ aiida_local_code_factory = .get_code at 0x7f7bdeea2b00> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________ ERROR at setup of test_validation_unused[multiple_o] _____________ aiida_local_code_factory = .get_code at 0x7f7bdd970c10> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________ ERROR at setup of test_validation_mfe_noauto _________________ aiida_local_code_factory = .get_code at 0x7f7bdeea2440> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_validation_mfe _____________________ aiida_local_code_factory = .get_code at 0x7f7bde790d30> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of test_without_kinds _____________________ aiida_local_code_factory = .get_code at 0x7f7bddbaa4d0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_multiple_kinds _____________________ aiida_local_code_factory = .get_code at 0x7f7bde77db40> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError __________________ ERROR at setup of test_multiple_kinds_auto __________________ aiida_local_code_factory = .get_code at 0x7f7bddd9df30> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 15.02s ================== Summary: Something is wrong with aiida-cp2k commit 400fa3d. Status: FAILED Removing intermediate container 75b7b3e7ee04 ---> 1c3cfc4d37cb Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6db82d19bfae Removing intermediate container 6db82d19bfae ---> 37d4be7adaea Step 41/41 : ENTRYPOINT [] ---> Running in 5353168f9d4e Removing intermediate container 5353168f9d4e ---> 0af7f581f6cb [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 0af7f581f6cb Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### EndDate: 2024-04-23 06:27:02+00:00