StartDate: 2024-09-13 19:10:12+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 34ae921247e587b2dfdb012b383eb75d022c4a2a CommitTime: 2024-09-13 15:59:40 +0200 CommitAuthor: Hans Pabst CommitSubject: LIBXSMM: enabled for Darwin (#3677) #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=34ae921247e587b2dfdb012b383eb75d022c4a2a 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 396.6MB Step 1/16 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 31e907dcc94a: Pulling fs layer 31e907dcc94a: Verifying Checksum 31e907dcc94a: Pull complete Digest: sha256:8a37d68f4f73ebf3d4efafbcf66379bf3728902a8038616808f04e34a9ab63ee Status: Downloaded newer image for ubuntu:24.04 ---> edbfe74c41f8 Step 2/16 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake less nano make ninja-build wget python3 ca-certificates gcc-13 g++-13 gfortran-13 libfftw3-dev libopenblas-dev libint2-dev libxc-dev libxsmm-dev libspglib-f08-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> cdd57b52875d Step 3/16 : RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran ---> Using cache ---> 8b64ec80d238 Step 4/16 : COPY ./tools/docker/scripts/install_dbcsr.sh ./ ---> Using cache ---> 47d2e432a572 Step 5/16 : RUN ./install_dbcsr.sh ---> Using cache ---> e94086902098 Step 6/16 : WORKDIR /opt/cp2k ---> Using cache ---> 173bc31176da Step 7/16 : COPY ./src ./src ---> Using cache ---> a8f173f048cc Step 8/16 : COPY ./data ./data ---> Using cache ---> 2ce31a060b06 Step 9/16 : COPY ./tests ./tests ---> Using cache ---> 0589f158fafb Step 10/16 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> d185821330f5 Step 11/16 : COPY ./cmake ./cmake ---> Using cache ---> 216c05a574d1 Step 12/16 : COPY ./CMakeLists.txt . ---> Using cache ---> dfdde8cc6305 Step 13/16 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_aiida.sh ./ ---> Using cache ---> 3b2ed77171bf Step 14/16 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Using cache ---> 1ca44b0c78b2 Step 15/16 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Using cache ---> 8791957f6d0c Step 16/16 : ENTRYPOINT [] ---> Using cache ---> 77cf7ae60f6d [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 77cf7ae60f6d Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.2.0 -- The C compiler identification is GNU 13.2.0 -- The CXX compiler identification is GNU 13.2.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/local/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3 (found version "3.12.3") found components: Interpreter -- Checking for module 'openblas' -- Found openblas, version 0.3.26 -- Found OpenBLAS: /usr/include/x86_64-linux-gnu -- Found Blas: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Found Lapack: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /usr/include -- Using libxsmm for Small Matrix Multiplication -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for modules 'libxcf90;libxcf03;libxc>=6' -- Package dependency requirement 'libxc >= 6' could not be satisfied. Package 'libxc' has version '5.2.3', required version is '>= 6' -- Found LibXC: ON (Required is exact version "6") -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /usr/include -- Checking for module 'libint2' -- Found libint2, version 2.7.2 -- Found Libint2: /usr/include;/usr/include/libint2;/usr/include/eigen3 -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS AND LAPACK - vendor : OpenBLAS - include directories : - libraries : /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - LIBXC (note to package managers : libxc can be build with cmake as well) - include directories : /usr/include - libraries : /usr/lib/x86_64-linux-gnu/libxcf03.so;/usr/lib/x86_64-linux-gnu/libxcf90.so;/usr/lib/x86_64-linux-gnu/libxc.so - FFTW3 - include directories : /usr/include - libraries : /usr/lib/x86_64-linux-gnu/libfftw3.so - libxsmm - include directories : /usr/include - libraries : /usr/lib/libxsmmext.a;/usr/lib/libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/usr/lib/libxsmmf.a;/usr/lib/libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - libint2 - include directories : /usr/include;/usr/include/libint2;/usr/include/eigen3 - libraries : /usr/lib/x86_64-linux-gnu/libint2.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - DFTD4 - SIRIUS - SPGLIB - COSMA - SPLA - GPU acceleration is disabled - ELPA - DLAF - PLUMED - QUIP - LIBVORI - PEXSI - SUPERLU - libtorch To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (4.0s) -- Generating done (0.2s) -- Build files have been written to: /opt/cp2k/build Compiling cp2k...done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31243 files and directories currently installed.) Preparing to unpack .../bsdutils_1%3a2.39.3-9ubuntu6.1_amd64.deb ... Unpacking bsdutils (1:2.39.3-9ubuntu6.1) over (1:2.39.3-9ubuntu6) ... Setting up bsdutils (1:2.39.3-9ubuntu6.1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31243 files and directories currently installed.) Preparing to unpack .../util-linux_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking util-linux (2.39.3-9ubuntu6.1) over (2.39.3-9ubuntu6) ... Setting up util-linux (2.39.3-9ubuntu6.1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31243 files and directories currently installed.) Preparing to unpack .../libc6-dev_2.39-0ubuntu8.3_amd64.deb ... Unpacking libc6-dev:amd64 (2.39-0ubuntu8.3) over (2.39-0ubuntu8.2) ... Preparing to unpack .../libc-dev-bin_2.39-0ubuntu8.3_amd64.deb ... Unpacking libc-dev-bin (2.39-0ubuntu8.3) over (2.39-0ubuntu8.2) ... Preparing to unpack .../libc6_2.39-0ubuntu8.3_amd64.deb ... Unpacking libc6:amd64 (2.39-0ubuntu8.3) over (2.39-0ubuntu8.2) ... Setting up libc6:amd64 (2.39-0ubuntu8.3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31246 files and directories currently installed.) Preparing to unpack .../libc-bin_2.39-0ubuntu8.3_amd64.deb ... Unpacking libc-bin (2.39-0ubuntu8.3) over (2.39-0ubuntu8.2) ... Setting up libc-bin (2.39-0ubuntu8.3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31247 files and directories currently installed.) Preparing to unpack .../mount_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking mount (2.39.3-9ubuntu6.1) over (2.39.3-9ubuntu6) ... Preparing to unpack .../python3-minimal_3.12.3-0ubuntu2_amd64.deb ... Unpacking python3-minimal (3.12.3-0ubuntu2) over (3.12.3-0ubuntu1) ... Setting up python3-minimal (3.12.3-0ubuntu2) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31247 files and directories currently installed.) Preparing to unpack .../python3_3.12.3-0ubuntu2_amd64.deb ... Unpacking python3 (3.12.3-0ubuntu2) over (3.12.3-0ubuntu1) ... Preparing to unpack .../libpython3-stdlib_3.12.3-0ubuntu2_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.3-0ubuntu2) over (3.12.3-0ubuntu1) ... Selecting previously unselected package libapparmor1:amd64. Preparing to unpack .../libapparmor1_4.0.1really4.0.0-beta3-0ubuntu0.1_amd64.deb ... Unpacking libapparmor1:amd64 (4.0.1really4.0.0-beta3-0ubuntu0.1) ... Selecting previously unselected package libargon2-1:amd64. Preparing to unpack .../libargon2-1_0~20190702+dfsg-4build1_amd64.deb ... Unpacking libargon2-1:amd64 (0~20190702+dfsg-4build1) ... Preparing to unpack .../libblkid1_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking libblkid1:amd64 (2.39.3-9ubuntu6.1) over (2.39.3-9ubuntu6) ... Setting up libblkid1:amd64 (2.39.3-9ubuntu6.1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31256 files and directories currently installed.) Preparing to unpack .../libudev1_255.4-1ubuntu8.4_amd64.deb ... Unpacking libudev1:amd64 (255.4-1ubuntu8.4) over (255.4-1ubuntu8.2) ... Setting up libudev1:amd64 (255.4-1ubuntu8.4) ... Selecting previously unselected package libdevmapper1.02.1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31256 files and directories currently installed.) Preparing to unpack .../libdevmapper1.02.1_2%3a1.02.185-3ubuntu3.1_amd64.deb ... Unpacking libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3.1) ... Selecting previously unselected package libjson-c5:amd64. Preparing to unpack .../libjson-c5_0.17-1build1_amd64.deb ... Unpacking libjson-c5:amd64 (0.17-1build1) ... Preparing to unpack .../libssl3t64_3.0.13-0ubuntu3.4_amd64.deb ... Unpacking libssl3t64:amd64 (3.0.13-0ubuntu3.4) over (3.0.13-0ubuntu3.2) ... Setting up libssl3t64:amd64 (3.0.13-0ubuntu3.4) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31267 files and directories currently installed.) Preparing to unpack .../libuuid1_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking libuuid1:amd64 (2.39.3-9ubuntu6.1) over (2.39.3-9ubuntu6) ... Setting up libuuid1:amd64 (2.39.3-9ubuntu6.1) ... Selecting previously unselected package libcryptsetup12:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31267 files and directories currently installed.) Preparing to unpack .../libcryptsetup12_2%3a2.7.0-1ubuntu4.1_amd64.deb ... Unpacking libcryptsetup12:amd64 (2:2.7.0-1ubuntu4.1) ... Selecting previously unselected package libfdisk1:amd64. Preparing to unpack .../libfdisk1_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking libfdisk1:amd64 (2.39.3-9ubuntu6.1) ... Selecting previously unselected package libkmod2:amd64. Preparing to unpack .../libkmod2_31+20240202-2ubuntu7_amd64.deb ... Unpacking libkmod2:amd64 (31+20240202-2ubuntu7) ... Preparing to unpack .../libmount1_2.39.3-9ubuntu6.1_amd64.deb ... Unpacking libmount1:amd64 (2.39.3-9ubuntu6.1) over (2.39.3-9ubuntu6) ... Setting up libmount1:amd64 (2.39.3-9ubuntu6.1) ... Selecting previously unselected package libsystemd-shared:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31287 files and directories currently installed.) Preparing to unpack .../libsystemd-shared_255.4-1ubuntu8.4_amd64.deb ... Unpacking libsystemd-shared:amd64 (255.4-1ubuntu8.4) ... Preparing to unpack .../libsystemd0_255.4-1ubuntu8.4_amd64.deb ... Unpacking libsystemd0:amd64 (255.4-1ubuntu8.4) over (255.4-1ubuntu8.2) ... Setting up libsystemd0:amd64 (255.4-1ubuntu8.4) ... Selecting previously unselected package systemd-dev. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31295 files and directories currently installed.) Preparing to unpack .../systemd-dev_255.4-1ubuntu8.4_all.deb ... Unpacking systemd-dev (255.4-1ubuntu8.4) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_255.4-1ubuntu8.4_amd64.deb ... Unpacking systemd (255.4-1ubuntu8.4) ... Selecting previously unselected package adduser. Preparing to unpack .../adduser_3.137ubuntu1_all.deb ... Unpacking adduser (3.137ubuntu1) ... Setting up adduser (3.137ubuntu1) ... Selecting previously unselected package cron-daemon-common. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 32321 files and directories currently installed.) Preparing to unpack .../cron-daemon-common_3.0pl1-184ubuntu2_all.deb ... Unpacking cron-daemon-common (3.0pl1-184ubuntu2) ... Setting up libapparmor1:amd64 (4.0.1really4.0.0-beta3-0ubuntu0.1) ... Setting up libargon2-1:amd64 (0~20190702+dfsg-4build1) ... Setting up libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3.1) ... Setting up libjson-c5:amd64 (0.17-1build1) ... Setting up libcryptsetup12:amd64 (2:2.7.0-1ubuntu4.1) ... Setting up libfdisk1:amd64 (2.39.3-9ubuntu6.1) ... Setting up libkmod2:amd64 (31+20240202-2ubuntu7) ... Setting up libsystemd-shared:amd64 (255.4-1ubuntu8.4) ... Setting up systemd-dev (255.4-1ubuntu8.4) ... Setting up mount (2.39.3-9ubuntu6.1) ... Setting up systemd (255.4-1ubuntu8.4) ... Created symlink /etc/systemd/system/getty.target.wants/getty@tty1.service → /usr/lib/systemd/system/getty@.service. Created symlink /etc/systemd/system/multi-user.target.wants/remote-fs.target → /usr/lib/systemd/system/remote-fs.target. Created symlink /etc/systemd/system/sysinit.target.wants/systemd-pstore.service → /usr/lib/systemd/system/systemd-pstore.service. Initializing machine ID from random generator. /usr/lib/tmpfiles.d/cron-daemon-common.conf:1: Failed to resolve group 'crontab': No such process /usr/lib/tmpfiles.d/systemd-network.conf:10: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd-network.conf:11: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd-network.conf:12: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd-network.conf:13: Failed to resolve user 'systemd-network': No such process /usr/lib/tmpfiles.d/systemd.conf:22: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:23: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:28: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:29: Failed to resolve group 'systemd-journal': No such process /usr/lib/tmpfiles.d/systemd.conf:30: Failed to resolve group 'systemd-journal': No such process Creating group 'systemd-journal' with GID 999. Creating group 'systemd-network' with GID 998. Creating user 'systemd-network' (systemd Network Management) with UID 998 and GID 998. Setting up cron-daemon-common (3.0pl1-184ubuntu2) ... Creating group 'crontab' with GID 997. Selecting previously unselected package cron. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 32340 files and directories currently installed.) Preparing to unpack .../cron_3.0pl1-184ubuntu2_amd64.deb ... Unpacking cron (3.0pl1-184ubuntu2) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../libbsd0_0.12.1-1build1_amd64.deb ... Unpacking libbsd0:amd64 (0.12.1-1build1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../libedit2_3.1-20230828-1build1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20230828-1build1) ... Selecting previously unselected package libcbor0.10:amd64. Preparing to unpack .../libcbor0.10_0.10.2-1.2ubuntu2_amd64.deb ... Unpacking libcbor0.10:amd64 (0.10.2-1.2ubuntu2) ... Preparing to unpack .../zlib1g_1%3a1.3.dfsg-3.1ubuntu2.1_amd64.deb ... Unpacking zlib1g:amd64 (1:1.3.dfsg-3.1ubuntu2.1) over (1:1.3.dfsg-3.1ubuntu2) ... Setting up zlib1g:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Selecting previously unselected package libfido2-1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 32390 files and directories currently installed.) Preparing to unpack .../00-libfido2-1_1.14.0-1build3_amd64.deb ... Unpacking libfido2-1:amd64 (1.14.0-1build3) ... Selecting previously unselected package openssh-client. Preparing to unpack .../01-openssh-client_1%3a9.6p1-3ubuntu13.5_amd64.deb ... Unpacking openssh-client (1:9.6p1-3ubuntu13.5) ... Selecting previously unselected package openssh-sftp-server. 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Unpacking libgdbm6t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libgdbm-compat4t64:amd64. Preparing to unpack .../08-libgdbm-compat4t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libperl5.38t64:amd64. Preparing to unpack .../09-libperl5.38t64_5.38.2-3.2build2_amd64.deb ... Unpacking libperl5.38t64:amd64 (5.38.2-3.2build2) ... Selecting previously unselected package perl. Preparing to unpack .../10-perl_5.38.2-3.2build2_amd64.deb ... Unpacking perl (5.38.2-3.2build2) ... Selecting previously unselected package libjson-perl. Preparing to unpack .../11-libjson-perl_4.10000-1_all.deb ... Unpacking libjson-perl (4.10000-1) ... Selecting previously unselected package postgresql-client-common. Preparing to unpack .../12-postgresql-client-common_257build1.1_all.deb ... Unpacking postgresql-client-common (257build1.1) ... Preparing to unpack .../13-openssl_3.0.13-0ubuntu3.4_amd64.deb ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 34743 files and directories currently installed.) Preparing to unpack .../00-libexpat1_2.6.1-2ubuntu0.1_amd64.deb ... Unpacking libexpat1:amd64 (2.6.1-2ubuntu0.1) over (2.6.1-2build1) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../01-libpopt0_1.19+dfsg-1build1_amd64.deb ... Unpacking libpopt0:amd64 (1.19+dfsg-1build1) ... Selecting previously unselected package locales. 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Selecting previously unselected package erlang-crypto. Preparing to unpack .../08-erlang-crypto_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-crypto (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-public-key. Preparing to unpack .../09-erlang-public-key_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-mnesia. Preparing to unpack .../10-erlang-mnesia_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-mnesia (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-runtime-tools. Preparing to unpack .../11-erlang-runtime-tools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-ssl. Preparing to unpack .../12-erlang-ssl_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4) ... 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Preparing to unpack .../23-libcurl3t64-gnutls_8.5.0-2ubuntu10.3_amd64.deb ... Unpacking libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.3) ... Selecting previously unselected package liberror-perl. Preparing to unpack .../24-liberror-perl_0.17029-2_all.deb ... Unpacking liberror-perl (0.17029-2) ... Selecting previously unselected package git-man. Preparing to unpack .../25-git-man_1%3a2.43.0-1ubuntu7.1_all.deb ... Unpacking git-man (1:2.43.0-1ubuntu7.1) ... Selecting previously unselected package git. Preparing to unpack .../26-git_1%3a2.43.0-1ubuntu7.1_amd64.deb ... Unpacking git (1:2.43.0-1ubuntu7.1) ... Preparing to unpack .../27-libcurl4t64_8.5.0-2ubuntu10.3_amd64.deb ... Unpacking libcurl4t64:amd64 (8.5.0-2ubuntu10.3) over (8.5.0-2ubuntu10.2) ... Selecting previously unselected package libexpat1-dev:amd64. Preparing to unpack .../28-libexpat1-dev_2.6.1-2ubuntu0.1_amd64.deb ... Unpacking libexpat1-dev:amd64 (2.6.1-2ubuntu0.1) ... Selecting previously unselected package libjs-jquery. 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Unpacking libssl-dev:amd64 (3.0.13-0ubuntu3.4) ... Selecting previously unselected package libpq-dev. Preparing to unpack .../35-libpq-dev_16.4-0ubuntu0.24.04.2_amd64.deb ... Unpacking libpq-dev (16.4-0ubuntu0.24.04.2) ... Selecting previously unselected package libpython3.12t64:amd64. Preparing to unpack .../36-libpython3.12t64_3.12.3-1ubuntu0.1_amd64.deb ... Unpacking libpython3.12t64:amd64 (3.12.3-1ubuntu0.1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../37-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu2.1_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Selecting previously unselected package libpython3.12-dev:amd64. Preparing to unpack .../38-libpython3.12-dev_3.12.3-1ubuntu0.1_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1ubuntu0.1) ... Selecting previously unselected package libpython3-dev:amd64. Preparing to unpack .../39-libpython3-dev_3.12.3-0ubuntu2_amd64.deb ... Unpacking libpython3-dev:amd64 (3.12.3-0ubuntu2) ... Selecting previously unselected package libxslt1.1:amd64. Preparing to unpack .../40-libxslt1.1_1.1.39-0exp1build1_amd64.deb ... Unpacking libxslt1.1:amd64 (1.1.39-0exp1build1) ... Selecting previously unselected package postgresql-client-16. Preparing to unpack .../41-postgresql-client-16_16.4-0ubuntu0.24.04.2_amd64.deb ... Unpacking postgresql-client-16 (16.4-0ubuntu0.24.04.2) ... Selecting previously unselected package postgresql-16. Preparing to unpack .../42-postgresql-16_16.4-0ubuntu0.24.04.2_amd64.deb ... Unpacking postgresql-16 (16.4-0ubuntu0.24.04.2) ... Selecting previously unselected package postgresql. Preparing to unpack .../43-postgresql_16+257build1.1_all.deb ... Unpacking postgresql (16+257build1.1) ... Selecting previously unselected package python3-colorama. Preparing to unpack .../44-python3-colorama_0.4.6-4_all.deb ... Unpacking python3-colorama (0.4.6-4) ... Selecting previously unselected package python3-click. 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Selecting previously unselected package python3-pip-whl. Preparing to unpack .../51-python3-pip-whl_24.0+dfsg-1ubuntu1_all.deb ... Unpacking python3-pip-whl (24.0+dfsg-1ubuntu1) ... Selecting previously unselected package python3-six. Preparing to unpack .../52-python3-six_1.16.0-4_all.deb ... Unpacking python3-six (1.16.0-4) ... Selecting previously unselected package python3-reentry. Preparing to unpack .../53-python3-reentry_1.3.2-1_all.deb ... Unpacking python3-reentry (1.3.2-1) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../54-python3-setuptools-whl_68.1.2-2ubuntu1.1_all.deb ... Unpacking python3-setuptools-whl (68.1.2-2ubuntu1.1) ... Selecting previously unselected package python3.12-venv. Preparing to unpack .../55-python3.12-venv_3.12.3-1ubuntu0.1_amd64.deb ... Unpacking python3.12-venv (3.12.3-1ubuntu0.1) ... Selecting previously unselected package python3-venv. Preparing to unpack .../56-python3-venv_3.12.3-0ubuntu2_amd64.deb ... Unpacking python3-venv (3.12.3-0ubuntu2) ... Selecting previously unselected package ssh. Preparing to unpack .../57-ssh_1%3a9.6p1-3ubuntu13.5_all.deb ... Unpacking ssh (1:9.6p1-3ubuntu13.5) ... Selecting previously unselected package socat. Preparing to unpack .../58-socat_1.8.0.0-4build3_amd64.deb ... Unpacking socat (1.8.0.0-4build3) ... Selecting previously unselected package rabbitmq-server. Preparing to unpack .../59-rabbitmq-server_3.12.1-1ubuntu1_all.deb ... Unpacking rabbitmq-server (3.12.1-1ubuntu1) ... Setting up libexpat1:amd64 (2.6.1-2ubuntu0.1) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1.1) ... Setting up libgdbm6t64:amd64 (1.23-5.1build1) ... Setting up erlang-base (1:25.3.2.8+dfsg-1ubuntu4) ... Created symlink /etc/systemd/system/multi-user.target.wants/epmd.service → /usr/lib/systemd/system/epmd.service. Created symlink /etc/systemd/system/sockets.target.wants/epmd.socket → /usr/lib/systemd/system/epmd.socket. Searching for services which depend on erlang and should be started... none found. Setting up libcurl4t64:amd64 (8.5.0-2ubuntu10.3) ... Setting up libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1) ... Setting up libcbor0.10:amd64 (0.10.2-1.2ubuntu2) ... Setting up erlang-xmerl (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up cron (3.0pl1-184ubuntu2) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/multi-user.target.wants/cron.service → /usr/lib/systemd/system/cron.service. Setting up libpq5:amd64 (16.4-0ubuntu0.24.04.2) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.3) ... Setting up erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up locales (2.39-0ubuntu8.3) ... Generating locales (this might take a while)... Generation complete. Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.1) ... Setting up erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libwrap0:amd64 (7.6.q-33) ... Setting up socat (1.8.0.0-4build3) ... Setting up perl-modules-5.38 (5.38.2-3.2build2) ... Setting up libssl-dev:amd64 (3.0.13-0ubuntu3.4) ... Setting up sudo (1.9.15p5-3ubuntu5) ... Setting up ucf (3.0043+nmu1) ... Setting up erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libxslt1.1:amd64 (1.1.39-0exp1build1) ... Setting up erlang-mnesia (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up git-man (1:2.43.0-1ubuntu7.1) ... Setting up libperl5.38t64:amd64 (5.38.2-3.2build2) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up erlang-crypto (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libfido2-1:amd64 (1.14.0-1build3) ... Setting up libc-dev-bin (2.39-0ubuntu8.3) ... Setting up openssl (3.0.13-0ubuntu3.4) ... Setting up libbsd0:amd64 (0.12.1-1build1) ... Setting up libpython3-stdlib:amd64 (3.12.3-0ubuntu2) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up libpopt0:amd64 (1.19+dfsg-1build1) ... Setting up logrotate (3.21.0-2build1) ... Created symlink /etc/systemd/system/timers.target.wants/logrotate.timer → /usr/lib/systemd/system/logrotate.timer. Setting up erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3.12-venv (3.12.3-1ubuntu0.1) ... Setting up libedit2:amd64 (3.1-20230828-1build1) ... Setting up erlang-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libpq-dev (16.4-0ubuntu0.24.04.2) ... Setting up python3 (3.12.3-0ubuntu2) ... Setting up python3-wheel (0.42.0-2) ... Setting up python3-six (1.16.0-4) ... Setting up erlang-snmp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up perl (5.38.2-3.2build2) ... Setting up libllvm17t64:amd64 (1:17.0.6-9ubuntu1) ... Setting up python3-venv (3.12.3-0ubuntu2) ... Setting up ssl-cert (1.1.2ubuntu1) ... Created symlink /etc/systemd/system/multi-user.target.wants/ssl-cert.service → /usr/lib/systemd/system/ssl-cert.service. Setting up erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libjs-sphinxdoc (7.2.6-6) ... Setting up libjson-perl (4.10000-1) ... Setting up libc6-dev:amd64 (2.39-0ubuntu8.3) ... Setting up erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1.1) ... Setting up postgresql-client-common (257build1.1) ... Setting up python3-setuptools (68.1.2-2ubuntu1.1) ... Setting up python3-colorama (0.4.6-4) ... Setting up openssh-client (1:9.6p1-3ubuntu13.5) ... Setting up erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up postgresql-client-16 (16.4-0ubuntu0.24.04.2) ... update-alternatives: using /usr/share/postgresql/16/man/man1/psql.1.gz to provide /usr/share/man/man1/psql.1.gz (psql.1.gz) in auto mode Setting up python3-click (8.1.6-2) ... Setting up liberror-perl (0.17029-2) ... Setting up erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libexpat1-dev:amd64 (2.6.1-2ubuntu0.1) ... Setting up postgresql-common (257build1.1) ... Creating config file /etc/postgresql-common/createcluster.conf with new version Building PostgreSQL dictionaries from installed myspell/hunspell packages... Removing obsolete dictionary files: invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/multi-user.target.wants/postgresql.service → /usr/lib/systemd/system/postgresql.service. Setting up erlang-ftp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up git (1:2.43.0-1ubuntu7.1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Setting up openssh-sftp-server (1:9.6p1-3ubuntu13.5) ... Setting up postgresql-16 (16.4-0ubuntu0.24.04.2) ... Creating new PostgreSQL cluster 16/main ... /usr/lib/postgresql/16/bin/initdb -D /var/lib/postgresql/16/main --auth-local peer --auth-host scram-sha-256 --no-instructions The files belonging to this database system will be owned by user "postgres". This user must also own the server process. The database cluster will be initialized with locale "C.UTF-8". The default database encoding has accordingly been set to "UTF8". The default text search configuration will be set to "english". Data page checksums are disabled. fixing permissions on existing directory /var/lib/postgresql/16/main ... ok creating subdirectories ... ok selecting dynamic shared memory implementation ... posix selecting default max_connections ... 100 selecting default shared_buffers ... 128MB selecting default time zone ... Etc/UTC creating configuration files ... ok running bootstrap script ... ok performing post-bootstrap initialization ... ok syncing data to disk ... ok invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up openssh-server (1:9.6p1-3ubuntu13.5) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:Xc5znQc/A4nNj9gFFLwJGqEAU5Rpv65vKLzsz0b+Bw4 root@27e4dc2596d0 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:jTch58gcdLIHUzvuWsSjerBDCczLHnuyYRRgGD2ogMA root@27e4dc2596d0 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:H/kTr1aYWeX5Kic5Xmz4RD85Z/q60AjArEm1NgmGxWM root@27e4dc2596d0 (ED25519) invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/sockets.target.wants/ssh.socket → /usr/lib/systemd/system/ssh.socket. Created symlink /etc/systemd/system/ssh.service.requires/ssh.socket → /usr/lib/systemd/system/ssh.socket. Setting up python3-reentry (1.3.2-1) ... Setting up erlang-inets (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.1) ... Setting up python3.12-dev (3.12.3-1ubuntu0.1) ... Setting up postgresql (16+257build1.1) ... Setting up rabbitmq-server (3.12.1-1ubuntu1) ... info: Selecting GID from range 100 to 999 ... info: Adding group `rabbitmq' (GID 105) ... info: Selecting UID from range 100 to 999 ... info: Adding system user `rabbitmq' (UID 103) ... info: Adding new user `rabbitmq' (UID 103) with group `rabbitmq' ... info: Not creating home directory `/var/lib/rabbitmq'. Created symlink /etc/systemd/system/multi-user.target.wants/rabbitmq-server.service → /usr/lib/systemd/system/rabbitmq-server.service. invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2) ... Setting up ssh (1:9.6p1-3ubuntu13.5) ... Setting up python3-dev (3.12.3-0ubuntu2) ... Processing triggers for libc-bin (2.39-0ubuntu8.3) ... ./test_aiida.sh: line 33: warning: setlocale: LC_ALL: cannot change locale (en_US.UTF-8) /bin/bash: warning: setlocale: LC_ALL: cannot change locale (en_US.UTF-8) Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. ========== Installing AiiDA-CP2K plugin ========== Processing /opt/aiida-cp2k Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting aiida-core<3.0.0,>=2.0.0 (from aiida-cp2k==2.1.0b1) Downloading aiida_core-2.6.2-py3-none-any.whl.metadata (11 kB) Collecting aiida-gaussian-datatypes (from aiida-cp2k==2.1.0b1) Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl.metadata (8.1 kB) Collecting ase (from aiida-cp2k==2.1.0b1) Downloading ase-3.23.0-py3-none-any.whl.metadata (3.8 kB) Collecting ruamel.yaml>=0.16.5 (from aiida-cp2k==2.1.0b1) Downloading ruamel.yaml-0.18.6-py3-none-any.whl.metadata (23 kB) Collecting cp2k-output-tools (from aiida-cp2k==2.1.0b1) Downloading cp2k_output_tools-0.5.0-py3-none-any.whl.metadata (15 kB) Collecting bumpver==2022.1119 (from aiida-cp2k==2.1.0b1) Downloading bumpver-2022.1119-py2.py3-none-any.whl.metadata (49 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 50.0/50.0 kB 2.1 MB/s eta 0:00:00 Collecting pgtest~=1.3 (from aiida-cp2k==2.1.0b1) Downloading pgtest-1.3.2-py2.py3-none-any.whl.metadata (3.3 kB) Collecting pytest~=6.0 (from aiida-cp2k==2.1.0b1) Downloading pytest-6.2.5-py3-none-any.whl.metadata (7.5 kB) Collecting pytest-cov~=2.11.1 (from aiida-cp2k==2.1.0b1) Downloading pytest_cov-2.11.1-py2.py3-none-any.whl.metadata (21 kB) Collecting coverage (from aiida-cp2k==2.1.0b1) Downloading coverage-7.6.1-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (8.3 kB) Collecting pre-commit~=3.6 (from aiida-cp2k==2.1.0b1) Downloading pre_commit-3.8.0-py2.py3-none-any.whl.metadata (1.3 kB) Collecting pathlib2 (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl.metadata (3.5 kB) Collecting toml (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading toml-0.10.2-py2.py3-none-any.whl.metadata (7.1 kB) Collecting lexid (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading lexid-2021.1006-py2.py3-none-any.whl.metadata (7.0 kB) Collecting colorama>=0.4 (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading colorama-0.4.6-py2.py3-none-any.whl.metadata (17 kB) Collecting setuptools>=45.0.0 (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading setuptools-74.1.2-py3-none-any.whl.metadata (6.7 kB) Collecting click (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) Downloading click-8.1.7-py3-none-any.whl.metadata (3.0 kB) Collecting alembic~=1.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading alembic-1.13.2-py3-none-any.whl.metadata (7.4 kB) Collecting archive-path~=0.4.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading archive_path-0.4.2-py3-none-any.whl.metadata (3.7 kB) Collecting aio-pika~=6.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading aio_pika-6.8.2-py3-none-any.whl.metadata (9.0 kB) Collecting circus~=0.18.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading circus-0.18.0-py3-none-any.whl.metadata (2.0 kB) Collecting click-spinner~=0.1.8 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading click_spinner-0.1.10-py2.py3-none-any.whl.metadata (1.5 kB) Collecting disk-objectstore~=1.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading disk_objectstore-1.1.0-py3-none-any.whl.metadata (4.7 kB) Collecting docstring-parser (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading docstring_parser-0.16-py3-none-any.whl.metadata (3.0 kB) Collecting graphviz~=0.19 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading graphviz-0.20.3-py3-none-any.whl.metadata (12 kB) Collecting ipython>=7 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading ipython-8.27.0-py3-none-any.whl.metadata (5.0 kB) Collecting jedi<0.19 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading jedi-0.18.2-py2.py3-none-any.whl.metadata (22 kB) Collecting jinja2~=3.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading jinja2-3.1.4-py3-none-any.whl.metadata (2.6 kB) Collecting kiwipy~=0.7.7 (from kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading kiwipy-0.7.8-py3-none-any.whl.metadata (7.7 kB) Collecting importlib-metadata~=6.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading importlib_metadata-6.11.0-py3-none-any.whl.metadata (4.9 kB) Collecting numpy~=1.21 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading numpy-1.26.4-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (61 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 61.0/61.0 kB 3.5 MB/s eta 0:00:00 Collecting paramiko>=2.7.2,~=2.7 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading paramiko-2.12.0-py2.py3-none-any.whl.metadata (4.6 kB) Collecting plumpy~=0.21.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading plumpy-0.21.11-py3-none-any.whl.metadata (5.0 kB) Collecting pgsu~=0.2.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pgsu-0.2.4.tar.gz (9.9 kB) Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting psutil~=5.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading psutil-5.9.8-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (21 kB) Collecting psycopg2-binary~=2.8 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading psycopg2_binary-2.9.9-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (4.4 kB) Collecting pydantic~=2.4 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pydantic-2.9.1-py3-none-any.whl.metadata (146 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 147.0/147.0 kB 3.1 MB/s eta 0:00:00 Collecting pytz~=2021.1 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pytz-2021.3-py2.py3-none-any.whl.metadata (21 kB) Collecting pyyaml~=6.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading PyYAML-6.0.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.1 kB) Collecting requests~=2.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading requests-2.32.3-py3-none-any.whl.metadata (4.6 kB) Collecting sqlalchemy~=2.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading SQLAlchemy-2.0.34-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (9.6 kB) Collecting tabulate<0.10.0,>=0.8.0 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading tabulate-0.9.0-py3-none-any.whl.metadata (34 kB) Collecting tqdm~=4.45 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading tqdm-4.66.5-py3-none-any.whl.metadata (57 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 57.6/57.6 kB 6.3 MB/s eta 0:00:00 Collecting upf_to_json~=0.9.2 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading upf_to_json-0.9.5-py3-none-any.whl.metadata (1.3 kB) Collecting wrapt~=1.11 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading wrapt-1.16.0-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (6.6 kB) Collecting pg8000>=1.10 (from pgtest~=1.3->aiida-cp2k==2.1.0b1) Downloading pg8000-1.31.2-py3-none-any.whl.metadata (74 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.7/74.7 kB 6.6 MB/s eta 0:00:00 Collecting cfgv>=2.0.0 (from pre-commit~=3.6->aiida-cp2k==2.1.0b1) Downloading cfgv-3.4.0-py2.py3-none-any.whl.metadata (8.5 kB) Collecting identify>=1.0.0 (from pre-commit~=3.6->aiida-cp2k==2.1.0b1) Downloading identify-2.6.0-py2.py3-none-any.whl.metadata (4.4 kB) Collecting nodeenv>=0.11.1 (from pre-commit~=3.6->aiida-cp2k==2.1.0b1) Downloading nodeenv-1.9.1-py2.py3-none-any.whl.metadata (21 kB) Collecting virtualenv>=20.10.0 (from pre-commit~=3.6->aiida-cp2k==2.1.0b1) Downloading virtualenv-20.26.4-py3-none-any.whl.metadata (4.5 kB) Collecting attrs>=19.2.0 (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading attrs-24.2.0-py3-none-any.whl.metadata (11 kB) Collecting iniconfig (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading iniconfig-2.0.0-py3-none-any.whl.metadata (2.6 kB) Collecting packaging (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading packaging-24.1-py3-none-any.whl.metadata (3.2 kB) Collecting pluggy<2.0,>=0.12 (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading pluggy-1.5.0-py3-none-any.whl.metadata (4.8 kB) Collecting py>=1.8.2 (from pytest~=6.0->aiida-cp2k==2.1.0b1) Downloading py-1.11.0-py2.py3-none-any.whl.metadata (2.8 kB) Collecting ruamel.yaml.clib>=0.2.7 (from ruamel.yaml>=0.16.5->aiida-cp2k==2.1.0b1) Downloading ruamel.yaml.clib-0.2.8-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.manylinux_2_28_x86_64.whl.metadata (2.2 kB) Collecting cp2k-input-tools>=0.8.0 (from aiida-gaussian-datatypes->aiida-cp2k==2.1.0b1) Downloading cp2k_input_tools-0.9.1-py3-none-any.whl.metadata (16 kB) Collecting scipy>=1.6.0 (from ase->aiida-cp2k==2.1.0b1) Downloading scipy-1.14.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (60 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 60.8/60.8 kB 5.9 MB/s eta 0:00:00 Collecting matplotlib>=3.3.4 (from ase->aiida-cp2k==2.1.0b1) Downloading matplotlib-3.9.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (11 kB) Collecting regex<2022.0,>=2021.4 (from cp2k-output-tools->aiida-cp2k==2.1.0b1) Downloading regex-2021.11.10.tar.gz (702 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 702.8/702.8 kB 9.0 MB/s eta 0:00:00 Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting aiormq<4,>=3.2.3 (from aio-pika~=6.6->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading aiormq-3.3.1-py3-none-any.whl.metadata (18 kB) Collecting yarl (from aio-pika~=6.6->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading yarl-1.11.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (48 kB) 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sha256=1fedd75c355e46151ad35e2967c014ab7295b7f2dd7ccd55d389280a3cc2d019 Stored in directory: /root/.cache/pip/wheels/4e/24/a0/7a0581c360f9d500508c9c633c14cdc863134021e033029eef Building wheel for pgsu (pyproject.toml): started Building wheel for pgsu (pyproject.toml): finished with status 'done' Created wheel for pgsu: filename=pgsu-0.2.4-py3-none-any.whl size=8876 sha256=d9babd773ef1f87f2b52b3db9e2f378973dda90c78bf83e5e17b3c5972aee59a Stored in directory: /root/.cache/pip/wheels/65/19/4f/c42b816f786077c249184fb2db88475fece5c54ca917cdb1c0 Building wheel for regex (pyproject.toml): started Building wheel for regex (pyproject.toml): finished with status 'done' Created wheel for regex: filename=regex-2021.11.10-cp312-cp312-linux_x86_64.whl size=740197 sha256=087dcb23c9b63fbec5b78eb5772e5a014dce2182a264d3910e074c53f5380c2a Stored in directory: /root/.cache/pip/wheels/44/c1/d0/0ca63734c59075565608e726a561ed36b95b201cc00a9634dd Successfully built aiida-cp2k pgsu regex Installing collected packages: wcwidth, upf_to_json, regex, pytz, pure-eval, ptyprocess, pamqp, distlib, click-spinner, asn1crypto, zipp, wrapt, urllib3, typing-extensions, traitlets, tqdm, tornado, toml, tabulate, six, shortuuid, setuptools, scramp, ruamel.yaml.clib, pyzmq, pyyaml, pyparsing, pygments, pycparser, py, psycopg2-binary, psutil, prompt-toolkit, pluggy, platformdirs, pillow, pexpect, parso, packaging, numpy, nodeenv, nest_asyncio, multidict, MarkupSafe, lexid, kiwisolver, iniconfig, idna, identify, greenlet, graphviz, fonttools, filelock, executing, docstring-parser, decorator, cycler, coverage, colorama, click, charset-normalizer, cfgv, certifi, bcrypt, attrs, async-generator, archive-path, annotated-types, yarl, virtualenv, transitions, sqlalchemy, scipy, ruamel.yaml, requests, python-dateutil, pytest, pydantic-core, Pint, pgsu, pathlib2, matplotlib-inline, Mako, jinja2, jedi, importlib-metadata, deprecation, cp2k-output-tools, contourpy, circus, cffi, asttokens, stack-data, pytray, pytest-cov, pynacl, pydantic, pre-commit, pg8000, matplotlib, disk-objectstore, cryptography, bumpver, alembic, aiormq, pgtest, paramiko, kiwipy, ipython, cp2k-input-tools, ase, aio-pika, plumpy, aiida-core, aiida-gaussian-datatypes, aiida-cp2k Successfully installed Mako-1.3.5 MarkupSafe-2.1.5 Pint-0.23 aiida-core-2.6.2 aiida-cp2k-2.1.0b1 aiida-gaussian-datatypes-0.5.1 aio-pika-6.8.1 aiormq-3.3.1 alembic-1.13.2 annotated-types-0.7.0 archive-path-0.4.2 ase-3.23.0 asn1crypto-1.5.1 asttokens-2.4.1 async-generator-1.10 attrs-24.2.0 bcrypt-4.2.0 bumpver-2022.1119 certifi-2024.8.30 cffi-1.17.1 cfgv-3.4.0 charset-normalizer-3.3.2 circus-0.18.0 click-8.1.7 click-spinner-0.1.10 colorama-0.4.6 contourpy-1.3.0 coverage-7.6.1 cp2k-input-tools-0.9.1 cp2k-output-tools-0.5.0 cryptography-43.0.1 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 executing-2.1.0 filelock-3.16.0 fonttools-4.53.1 graphviz-0.20.3 greenlet-3.1.0 identify-2.6.0 idna-3.8 importlib-metadata-6.11.0 iniconfig-2.0.0 ipython-8.27.0 jedi-0.18.2 jinja2-3.1.4 kiwipy-0.7.8 kiwisolver-1.4.7 lexid-2021.1006 matplotlib-3.9.2 matplotlib-inline-0.1.7 multidict-6.1.0 nest_asyncio-1.6.0 nodeenv-1.9.1 numpy-1.26.4 packaging-24.1 pamqp-2.3.0 paramiko-2.12.0 parso-0.8.4 pathlib2-2.3.7.post1 pexpect-4.9.0 pg8000-1.31.2 pgsu-0.2.4 pgtest-1.3.2 pillow-10.4.0 platformdirs-4.3.2 pluggy-1.5.0 plumpy-0.21.11 pre-commit-3.8.0 prompt-toolkit-3.0.47 psutil-5.9.8 psycopg2-binary-2.9.9 ptyprocess-0.7.0 pure-eval-0.2.3 py-1.11.0 pycparser-2.22 pydantic-2.9.1 pydantic-core-2.23.3 pygments-2.18.0 pynacl-1.5.0 pyparsing-3.1.4 pytest-6.2.5 pytest-cov-2.11.1 python-dateutil-2.9.0.post0 pytray-0.3.4 pytz-2021.3 pyyaml-6.0.2 pyzmq-26.2.0 regex-2021.11.10 requests-2.32.3 ruamel.yaml-0.18.6 ruamel.yaml.clib-0.2.8 scipy-1.14.1 scramp-1.4.5 setuptools-74.1.2 shortuuid-1.0.13 six-1.16.0 sqlalchemy-2.0.34 stack-data-0.6.3 tabulate-0.9.0 toml-0.10.2 tornado-6.4.1 tqdm-4.66.5 traitlets-5.14.3 transitions-0.9.2 typing-extensions-4.12.2 upf_to_json-0.9.5 urllib3-2.2.3 virtualenv-20.26.4 wcwidth-0.2.13 wrapt-1.16.0 yarl-1.11.1 zipp-3.20.1 ========== Configuring AiiDA ========== * Starting RabbitMQ Messaging Server rabbitmq-server ...done. * Starting PostgreSQL 16 database server ...done. ========== Running AiiDA-CP2K Tests ========== ============================= test session starts ============================== platform linux -- Python 3.12.3, pytest-6.2.5, py-1.11.0, pluggy-1.5.0 rootdir: /opt/aiida-cp2k, configfile: pyproject.toml plugins: cov-2.11.1 collected 55 items examples/gaussian_datatypes/example_automatic.py 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 0x7b3be6976980> @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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ------------------------------ Captured log setup ------------------------------ DEBUG pgsu:__init__.py:141 Trying to connect via "psycopg2"... ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7b3be59f2ac0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _______________________ ERROR at setup of example_bands ________________________ aiida_local_code_factory = .get_code at 0x7b3be6548cc0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7b3be654a980> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError __________________ ERROR at setup of example_dft_atomic_kinds __________________ aiida_local_code_factory = .get_code at 0x7b3be6153ec0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ______________________ ERROR at setup of example_failure _______________________ aiida_local_code_factory = .get_code at 0x7b3be4cb5e40> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _______________________ ERROR at setup of example_geopt ________________________ aiida_local_code_factory = .get_code at 0x7b3be4cb6340> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7b3be4bdf6a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7b3be69a9260> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7b3be69a8a40> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________ ERROR at setup of example_multiple_force_eval _________________ aiida_local_code_factory = .get_code at 0x7b3be4ba2980> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________________ ERROR at setup of example_no_struct ______________________ aiida_local_code_factory = .get_code at 0x7b3be4d6d8a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________________ ERROR at setup of example_precision ______________________ aiida_local_code_factory = .get_code at 0x7b3be514f740> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ______________________ ERROR at setup of example_restart _______________________ aiida_local_code_factory = .get_code at 0x7b3be59f31a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _______________ ERROR at setup of example_structure_through_file _______________ aiida_local_code_factory = .get_code at 0x7b3be456d260> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7b3be59f3600> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7b3be59f0860> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7b3be516fec0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7b3be4ace7a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7b3be491cfe0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ______________________ ERROR at setup of test_validation _______________________ aiida_local_code_factory = .get_code at 0x7b3be3545260> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ____________________ ERROR at setup of test_validation_fail ____________________ aiida_local_code_factory = .get_code at 0x7b3be3624680> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________ ERROR at setup of test_validation_unused[multiple_o] _____________ aiida_local_code_factory = .get_code at 0x7b3be4bdd620> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _________________ ERROR at setup of test_validation_mfe_noauto _________________ aiida_local_code_factory = .get_code at 0x7b3be37f9b20> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ____________________ ERROR at setup of test_validation_mfe _____________________ aiida_local_code_factory = .get_code at 0x7b3be306fec0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________________ ERROR at setup of test_without_kinds _____________________ aiida_local_code_factory = .get_code at 0x7b3be514c720> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ____________________ ERROR at setup of test_multiple_kinds _____________________ aiida_local_code_factory = .get_code at 0x7b3be37fa980> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError __________________ ERROR at setup of test_multiple_kinds_auto __________________ aiida_local_code_factory = .get_code at 0x7b3be3700d60> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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...ledCode_1': [], 'computer--InstalledCode_1': []}, project_map={}, 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. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError =============================== warnings summary =============================== ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:689: 26 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:689: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead and isinstance(item.value, ast.Str) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:691: 26 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:691: DeprecationWarning: Attribute s is deprecated and will be removed in Python 3.14; use value instead doc = item.value.s ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:958: 67 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:958: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead inlocs = ast.Compare(ast.Str(name.id), [ast.In()], [locs]) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:961: 67 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:961: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead expr = ast.IfExp(test, self.display(name), ast.Str(name.id)) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:933: 37 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:933: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead assertmsg = ast.Str("") ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:935: 55 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:935: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead template = ast.BinOp(assertmsg, ast.Add(), ast.Str(explanation)) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:823: 256 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:823: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead keys = [ast.Str(key) for key in current.keys()] ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:947: 55 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:947: DeprecationWarning: ast.NameConstant is deprecated and will be removed in Python 3.14; use ast.Constant instead clear = ast.Assign(variables, ast.NameConstant(None)) ../venv/lib/python3.12/site-packages/aio_pika/message.py:67 /opt/venv/lib/python3.12/site-packages/aio_pika/message.py:67: DeprecationWarning: datetime.datetime.utcfromtimestamp() is deprecated and scheduled for removal in a future version. Use timezone-aware objects to represent datetimes in UTC: datetime.datetime.fromtimestamp(timestamp, datetime.UTC). ZERO_TIME = datetime.utcfromtimestamp(0) ../venv/lib/python3.12/site-packages/aiida/manage/configuration/settings.py:60 /opt/venv/lib/python3.12/site-packages/aiida/manage/configuration/settings.py:60: UserWarning: Creating AiiDA configuration folder `/home/ubuntu/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:54 /opt/venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:54: AiidaDeprecationWarning: The module `aiida.manage.tests.pytest_fixtures` is deprecated, please use `aiida.tools.pytest_fixtures` instead. (this will be removed in v3) warn_deprecation( ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1071: 47 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1071: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead syms.append(ast.Str(sym)) ../venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1073: 47 warnings /opt/venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:1073: DeprecationWarning: ast.Str is deprecated and will be removed in Python 3.14; use ast.Constant instead expls.append(ast.Str(expl)) examples/gaussian_datatypes/example_automatic.py::example_gdt /opt/venv/lib/python3.12/site-packages/aiida/manage/configuration/settings.py:60: UserWarning: Creating AiiDA configuration folder `/tmp/pytest-of-ubuntu/pytest-0/config0/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') examples/gaussian_datatypes/example_automatic.py::example_gdt /opt/venv/lib/python3.12/site-packages/pgtest/pgtest.py:559: DeprecationWarning: datetime.datetime.utcnow() is deprecated and scheduled for removal in a future version. Use timezone-aware objects to represent datetimes in UTC: datetime.datetime.now(datetime.UTC). endtime = datetime.datetime.utcnow() + datetime.timedelta(seconds=wait) examples/gaussian_datatypes/example_automatic.py::example_gdt /opt/venv/lib/python3.12/site-packages/pgtest/pgtest.py:562: DeprecationWarning: datetime.datetime.utcnow() is deprecated and scheduled for removal in a future version. Use timezone-aware objects to represent datetimes in UTC: datetime.datetime.now(datetime.UTC). if datetime.datetime.utcnow() > endtime: 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] /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/querybuilder/main.py:182: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation.) result = build.query.count() 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] /opt/venv/lib/python3.12/site-packages/aiida/storage/psql_dos/orm/utils.py:84: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation.) return getattr(self._model, item) ../venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:428 /opt/venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:428: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/nodeids config.cache.set("cache/nodeids", sorted(self.cached_nodeids)) ../venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:382 /opt/venv/lib/python3.12/site-packages/_pytest/cacheprovider.py:382: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/lastfailed config.cache.set("cache/lastfailed", self.lastfailed) ../venv/lib/python3.12/site-packages/_pytest/stepwise.py:49 /opt/venv/lib/python3.12/site-packages/_pytest/stepwise.py:49: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/stepwise session.config.cache.set(STEPWISE_CACHE_DIR, []) -- Docs: https://docs.pytest.org/en/stable/warnings.html =========================== short test summary info ============================ 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, 708 warnings, 28 errors in 15.91s ================= Summary: Something is wrong with aiida-cp2k commit 400fa3d. (cached) Status: FAILED EndDate: 2024-09-13 19:12:30+00:00