StartDate: 2024-07-26 15:47:17+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 91e7f8608daa2f00eb3dc7b22e3beb1e76dfc542 CommitTime: 2024-07-26 16:46:21 +0200 CommitAuthor: Matthias Krack CommitSubject: Update Alps/Eiger arch files #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=91e7f8608daa2f00eb3dc7b22e3beb1e76dfc542 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 394MB Step 1/16 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 9c704ecd0c69: Pulling fs layer 9c704ecd0c69: Verifying Checksum 9c704ecd0c69: Download complete 9c704ecd0c69: Pull complete Digest: sha256:2e863c44b718727c860746568e1d54afd13b2fa71b160f5cd9058fc436217b30 Status: Downloaded newer image for ubuntu:24.04 ---> 35a88802559d 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 ---> 1940097cb399 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 ---> 434f1f0cc522 Step 4/16 : COPY ./tools/docker/scripts/install_dbcsr.sh ./ ---> Using cache ---> 7f2c72b11bfc Step 5/16 : RUN ./install_dbcsr.sh ---> Using cache ---> 6d20d17bc54c Step 6/16 : WORKDIR /opt/cp2k ---> Using cache ---> 5c26e1158d2d Step 7/16 : COPY ./src ./src ---> cbf1ccdb38d8 Step 8/16 : COPY ./data ./data ---> 6019dbc3f311 Step 9/16 : COPY ./tests ./tests ---> ad7c5704f07a Step 10/16 : COPY ./tools/build_utils ./tools/build_utils ---> f0eded600f11 Step 11/16 : COPY ./cmake ./cmake ---> 061e0a136d30 Step 12/16 : COPY ./CMakeLists.txt . ---> 96a178776d10 Step 13/16 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_aiida.sh ./ ---> 2575b4b99dc2 Step 14/16 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Running in 3bac05b27fe9 ==================== 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 local ssmp -- Configuring done (2.5s) -- Generating done (0.2s) -- Build files have been written to: /opt/cp2k/build Compiling cp2k...done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 31243 files and directories currently installed.) 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 .../libudev1_255.4-1ubuntu8.2_amd64.deb ... Unpacking libudev1:amd64 (255.4-1ubuntu8.2) over (255.4-1ubuntu8.1) ... Setting up libudev1:amd64 (255.4-1ubuntu8.2) ... 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 ... 31252 files and directories currently installed.) Preparing to unpack .../0-libdevmapper1.02.1_2%3a1.02.185-3ubuntu3_amd64.deb ... Unpacking libdevmapper1.02.1:amd64 (2:1.02.185-3ubuntu3) ... Selecting previously unselected package libjson-c5:amd64. Preparing to unpack .../1-libjson-c5_0.17-1build1_amd64.deb ... Unpacking libjson-c5:amd64 (0.17-1build1) ... Selecting previously unselected package libcryptsetup12:amd64. Preparing to unpack .../2-libcryptsetup12_2%3a2.7.0-1ubuntu4_amd64.deb ... Unpacking libcryptsetup12:amd64 (2:2.7.0-1ubuntu4) ... Selecting previously unselected package libfdisk1:amd64. Preparing to unpack .../3-libfdisk1_2.39.3-9ubuntu6_amd64.deb ... Unpacking libfdisk1:amd64 (2.39.3-9ubuntu6) ... Selecting previously unselected package libkmod2:amd64. Preparing to unpack .../4-libkmod2_31+20240202-2ubuntu7_amd64.deb ... Unpacking libkmod2:amd64 (31+20240202-2ubuntu7) ... Selecting previously unselected package libsystemd-shared:amd64. Preparing to unpack .../5-libsystemd-shared_255.4-1ubuntu8.2_amd64.deb ... Unpacking libsystemd-shared:amd64 (255.4-1ubuntu8.2) ... Preparing to unpack .../6-libsystemd0_255.4-1ubuntu8.2_amd64.deb ... Unpacking libsystemd0:amd64 (255.4-1ubuntu8.2) over (255.4-1ubuntu8.1) ... Setting up libsystemd0:amd64 (255.4-1ubuntu8.2) ... 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 ... 31291 files and directories currently installed.) Preparing to unpack .../systemd-dev_255.4-1ubuntu8.2_all.deb ... Unpacking systemd-dev (255.4-1ubuntu8.2) ... Selecting previously unselected package systemd. Preparing to unpack .../systemd_255.4-1ubuntu8.2_amd64.deb ... Unpacking systemd (255.4-1ubuntu8.2) ... 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 ... 32317 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) ... Setting up libjson-c5:amd64 (0.17-1build1) ... Setting up libcryptsetup12:amd64 (2:2.7.0-1ubuntu4) ... Setting up libfdisk1:amd64 (2.39.3-9ubuntu6) ... Setting up libkmod2:amd64 (31+20240202-2ubuntu7) ... Setting up libsystemd-shared:amd64 (255.4-1ubuntu8.2) ... Setting up systemd-dev (255.4-1ubuntu8.2) ... Setting up systemd (255.4-1ubuntu8.2) ... 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 ... 32336 files and directories currently installed.) Preparing to unpack .../00-cron_3.0pl1-184ubuntu2_amd64.deb ... Unpacking cron (3.0pl1-184ubuntu2) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../01-libbsd0_0.12.1-1build1_amd64.deb ... Unpacking libbsd0:amd64 (0.12.1-1build1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../02-libedit2_3.1-20230828-1build1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20230828-1build1) ... Selecting previously unselected package libcbor0.10:amd64. Preparing to unpack .../03-libcbor0.10_0.10.2-1.2ubuntu2_amd64.deb ... Unpacking libcbor0.10:amd64 (0.10.2-1.2ubuntu2) ... Selecting previously unselected package libfido2-1:amd64. Preparing to unpack .../04-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 .../05-openssh-client_1%3a9.6p1-3ubuntu13.4_amd64.deb ... Unpacking openssh-client (1:9.6p1-3ubuntu13.4) ... Selecting previously unselected package openssh-sftp-server. Preparing to unpack .../06-openssh-sftp-server_1%3a9.6p1-3ubuntu13.4_amd64.deb ... Unpacking openssh-sftp-server (1:9.6p1-3ubuntu13.4) ... Selecting previously unselected package ucf. Preparing to unpack .../07-ucf_3.0043+nmu1_all.deb ... Moving old data out of the way Unpacking ucf (3.0043+nmu1) ... Selecting previously unselected package libwrap0:amd64. Preparing to unpack .../08-libwrap0_7.6.q-33_amd64.deb ... Unpacking libwrap0:amd64 (7.6.q-33) ... Selecting previously unselected package openssh-server. Preparing to unpack .../09-openssh-server_1%3a9.6p1-3ubuntu13.4_amd64.deb ... Unpacking openssh-server (1:9.6p1-3ubuntu13.4) ... Selecting previously unselected package perl-modules-5.38. Preparing to unpack .../10-perl-modules-5.38_5.38.2-3.2build2_all.deb ... Unpacking perl-modules-5.38 (5.38.2-3.2build2) ... Selecting previously unselected package libgdbm6t64:amd64. Preparing to unpack .../11-libgdbm6t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm6t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libgdbm-compat4t64:amd64. Preparing to unpack .../12-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 .../13-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 .../14-perl_5.38.2-3.2build2_amd64.deb ... Unpacking perl (5.38.2-3.2build2) ... Selecting previously unselected package libjson-perl. Preparing to unpack .../15-libjson-perl_4.10000-1_all.deb ... Unpacking libjson-perl (4.10000-1) ... Selecting previously unselected package postgresql-client-common. Preparing to unpack .../16-postgresql-client-common_257build1_all.deb ... Unpacking postgresql-client-common (257build1) ... Selecting previously unselected package ssl-cert. Preparing to unpack .../17-ssl-cert_1.1.2ubuntu1_all.deb ... Unpacking ssl-cert (1.1.2ubuntu1) ... Selecting previously unselected package postgresql-common. Preparing to unpack .../18-postgresql-common_257build1_all.deb ... Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' Unpacking postgresql-common (257build1) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../19-libpopt0_1.19+dfsg-1build1_amd64.deb ... Unpacking libpopt0:amd64 (1.19+dfsg-1build1) ... Selecting previously unselected package locales. Preparing to unpack .../20-locales_2.39-0ubuntu8.2_all.deb ... Unpacking locales (2.39-0ubuntu8.2) ... Selecting previously unselected package logrotate. Preparing to unpack .../21-logrotate_3.21.0-2build1_amd64.deb ... Unpacking logrotate (3.21.0-2build1) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../22-python3-pkg-resources_68.1.2-2ubuntu1_all.deb ... Unpacking python3-pkg-resources (68.1.2-2ubuntu1) ... Selecting previously unselected package sudo. Preparing to unpack .../23-sudo_1.9.15p5-3ubuntu5_amd64.deb ... Unpacking sudo (1.9.15p5-3ubuntu5) ... Selecting previously unselected package erlang-base. Preparing to unpack .../24-erlang-base_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-base (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-asn1. Preparing to unpack .../25-erlang-asn1_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-crypto. Preparing to unpack .../26-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 .../27-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 .../28-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 .../29-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 .../30-erlang-ssl_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-eldap. Preparing to unpack .../31-erlang-eldap_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-ftp. Preparing to unpack .../32-erlang-ftp_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-ftp (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-tftp. Preparing to unpack .../33-erlang-tftp_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-inets. Preparing to unpack .../34-erlang-inets_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-inets (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-snmp. Preparing to unpack .../35-erlang-snmp_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-snmp (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-os-mon. Preparing to unpack .../36-erlang-os-mon_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-parsetools. Preparing to unpack .../37-erlang-parsetools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-syntax-tools. Preparing to unpack .../38-erlang-syntax-tools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-tools. Preparing to unpack .../39-erlang-tools_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package erlang-xmerl. Preparing to unpack .../40-erlang-xmerl_1%3a25.3.2.8+dfsg-1ubuntu4_amd64.deb ... Unpacking erlang-xmerl (1:25.3.2.8+dfsg-1ubuntu4) ... Selecting previously unselected package libcurl3t64-gnutls:amd64. Preparing to unpack .../41-libcurl3t64-gnutls_8.5.0-2ubuntu10.1_amd64.deb ... Unpacking libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.1) ... Selecting previously unselected package liberror-perl. Preparing to unpack .../42-liberror-perl_0.17029-2_all.deb ... Unpacking liberror-perl (0.17029-2) ... Selecting previously unselected package git-man. Preparing to unpack .../43-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 .../44-git_1%3a2.43.0-1ubuntu7.1_amd64.deb ... Unpacking git (1:2.43.0-1ubuntu7.1) ... Selecting previously unselected package libexpat1-dev:amd64. Preparing to unpack .../45-libexpat1-dev_2.6.1-2build1_amd64.deb ... Unpacking libexpat1-dev:amd64 (2.6.1-2build1) ... Selecting previously unselected package libjs-jquery. Preparing to unpack .../46-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Selecting previously unselected package libjs-underscore. Preparing to unpack .../47-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Selecting previously unselected package libjs-sphinxdoc. Preparing to unpack .../48-libjs-sphinxdoc_7.2.6-6_all.deb ... Unpacking libjs-sphinxdoc (7.2.6-6) ... Selecting previously unselected package libllvm17t64:amd64. Preparing to unpack .../49-libllvm17t64_1%3a17.0.6-9ubuntu1_amd64.deb ... Unpacking libllvm17t64:amd64 (1:17.0.6-9ubuntu1) ... Selecting previously unselected package libpq5:amd64. Preparing to unpack .../50-libpq5_16.3-0ubuntu0.24.04.1_amd64.deb ... Unpacking libpq5:amd64 (16.3-0ubuntu0.24.04.1) ... Selecting previously unselected package libssl-dev:amd64. Preparing to unpack .../51-libssl-dev_3.0.13-0ubuntu3.1_amd64.deb ... Unpacking libssl-dev:amd64 (3.0.13-0ubuntu3.1) ... Selecting previously unselected package libpq-dev. Preparing to unpack .../52-libpq-dev_16.3-0ubuntu0.24.04.1_amd64.deb ... Unpacking libpq-dev (16.3-0ubuntu0.24.04.1) ... Selecting previously unselected package libpython3.12t64:amd64. Preparing to unpack .../53-libpython3.12t64_3.12.3-1_amd64.deb ... Unpacking libpython3.12t64:amd64 (3.12.3-1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../54-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu2_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2) ... Selecting previously unselected package libpython3.12-dev:amd64. Preparing to unpack .../55-libpython3.12-dev_3.12.3-1_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1) ... Selecting previously unselected package libpython3-dev:amd64. Preparing to unpack .../56-libpython3-dev_3.12.3-0ubuntu1_amd64.deb ... Unpacking libpython3-dev:amd64 (3.12.3-0ubuntu1) ... Selecting previously unselected package libxslt1.1:amd64. Preparing to unpack .../57-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 .../58-postgresql-client-16_16.3-0ubuntu0.24.04.1_amd64.deb ... Unpacking postgresql-client-16 (16.3-0ubuntu0.24.04.1) ... Selecting previously unselected package postgresql-16. Preparing to unpack .../59-postgresql-16_16.3-0ubuntu0.24.04.1_amd64.deb ... Unpacking postgresql-16 (16.3-0ubuntu0.24.04.1) ... Selecting previously unselected package postgresql. Preparing to unpack .../60-postgresql_16+257build1_all.deb ... Unpacking postgresql (16+257build1) ... Selecting previously unselected package python3-colorama. Preparing to unpack .../61-python3-colorama_0.4.6-4_all.deb ... Unpacking python3-colorama (0.4.6-4) ... Selecting previously unselected package python3-click. Preparing to unpack .../62-python3-click_8.1.6-2_all.deb ... Unpacking python3-click (8.1.6-2) ... Selecting previously unselected package python3.12-dev. Preparing to unpack .../63-python3.12-dev_3.12.3-1_amd64.deb ... Unpacking python3.12-dev (3.12.3-1) ... Selecting previously unselected package python3-dev. Preparing to unpack .../64-python3-dev_3.12.3-0ubuntu1_amd64.deb ... Unpacking python3-dev (3.12.3-0ubuntu1) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../65-python3-setuptools_68.1.2-2ubuntu1_all.deb ... Unpacking python3-setuptools (68.1.2-2ubuntu1) ... Selecting previously unselected package python3-wheel. Preparing to unpack .../66-python3-wheel_0.42.0-2_all.deb ... Unpacking python3-wheel (0.42.0-2) ... Selecting previously unselected package python3-pip. Preparing to unpack .../67-python3-pip_24.0+dfsg-1ubuntu1_all.deb ... Unpacking python3-pip (24.0+dfsg-1ubuntu1) ... Selecting previously unselected package python3-pip-whl. Preparing to unpack .../68-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 .../69-python3-six_1.16.0-4_all.deb ... Unpacking python3-six (1.16.0-4) ... Selecting previously unselected package python3-reentry. Preparing to unpack .../70-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 .../71-python3-setuptools-whl_68.1.2-2ubuntu1_all.deb ... Unpacking python3-setuptools-whl (68.1.2-2ubuntu1) ... Selecting previously unselected package python3.12-venv. Preparing to unpack .../72-python3.12-venv_3.12.3-1_amd64.deb ... Unpacking python3.12-venv (3.12.3-1) ... Selecting previously unselected package python3-venv. Preparing to unpack .../73-python3-venv_3.12.3-0ubuntu1_amd64.deb ... Unpacking python3-venv (3.12.3-0ubuntu1) ... Selecting previously unselected package ssh. Preparing to unpack .../74-ssh_1%3a9.6p1-3ubuntu13.4_all.deb ... Unpacking ssh (1:9.6p1-3ubuntu13.4) ... Selecting previously unselected package socat. Preparing to unpack .../75-socat_1.8.0.0-4build3_amd64.deb ... Unpacking socat (1.8.0.0-4build3) ... Selecting previously unselected package rabbitmq-server. Preparing to unpack .../76-rabbitmq-server_3.12.1-1ubuntu1_all.deb ... Unpacking rabbitmq-server (3.12.1-1ubuntu1) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1) ... Setting up libgdbm6t64:amd64 (1.23-5.1build1) ... Setting up python3-setuptools (68.1.2-2ubuntu1) ... Setting up erlang-base (1:25.3.2.8+dfsg-1ubuntu4) ... Created symlink /etc/systemd/system/multi-user.target.wants/epmd.service → /usr/lib/systemd/system/epmd.service. Created symlink /etc/systemd/system/sockets.target.wants/epmd.socket → /usr/lib/systemd/system/epmd.socket. Searching for services which depend on erlang and should be started... none found. Setting up libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Setting up python3-colorama (0.4.6-4) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1) ... 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 (16.3-0ubuntu0.24.04.1) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.1) ... Setting up erlang-syntax-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3-click (8.1.6-2) ... Setting up locales (2.39-0ubuntu8.2) ... Generating locales (this might take a while)... Generation complete. Setting up python3-wheel (0.42.0-2) ... Setting up python3-six (1.16.0-4) ... Setting up libpython3.12t64:amd64 (3.12.3-1) ... Setting up erlang-parsetools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libexpat1-dev:amd64 (2.6.1-2build1) ... Setting up libwrap0:amd64 (7.6.q-33) ... Setting up ssl-cert (1.1.2ubuntu1) ... Created symlink /etc/systemd/system/multi-user.target.wants/ssl-cert.service → /usr/lib/systemd/system/ssl-cert.service. Setting up socat (1.8.0.0-4build3) ... Setting up perl-modules-5.38 (5.38.2-3.2build2) ... Setting up libssl-dev:amd64 (3.0.13-0ubuntu3.1) ... Setting up sudo (1.9.15p5-3ubuntu5) ... Setting up ucf (3.0043+nmu1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1) ... Setting up erlang-asn1 (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up erlang-tftp (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2) ... 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 libbsd0:amd64 (0.12.1-1build1) ... 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 python3-reentry (1.3.2-1) ... Setting up erlang-runtime-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3.12-venv (3.12.3-1) ... Setting up libedit2:amd64 (3.1-20230828-1build1) ... Setting up erlang-tools (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up libpq-dev (16.3-0ubuntu0.24.04.1) ... Setting up libpython3.12-dev:amd64 (3.12.3-1) ... 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 (3.12.3-0ubuntu1) ... Setting up erlang-public-key (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3.12-dev (3.12.3-1) ... Setting up libjs-sphinxdoc (7.2.6-6) ... Setting up libjson-perl (4.10000-1) ... Setting up erlang-ssl (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up postgresql-client-common (257build1) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu1) ... Setting up openssh-client (1:9.6p1-3ubuntu13.4) ... Setting up erlang-os-mon (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up postgresql-client-16 (16.3-0ubuntu0.24.04.1) ... update-alternatives: using /usr/share/postgresql/16/man/man1/psql.1.gz to provide /usr/share/man/man1/psql.1.gz (psql.1.gz) in auto mode Setting up liberror-perl (0.17029-2) ... Setting up erlang-eldap (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up python3-dev (3.12.3-0ubuntu1) ... Setting up postgresql-common (257build1) ... 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 openssh-sftp-server (1:9.6p1-3ubuntu13.4) ... Setting up postgresql-16 (16.3-0ubuntu0.24.04.1) ... Creating new PostgreSQL cluster 16/main ... /usr/lib/postgresql/16/bin/initdb -D /var/lib/postgresql/16/main --auth-local peer --auth-host scram-sha-256 --no-instructions The files belonging to this database system will be owned by user "postgres". This user must also own the server process. The database cluster will be initialized with locale "C.UTF-8". The default database encoding has accordingly been set to "UTF8". The default text search configuration will be set to "english". Data page checksums are disabled. fixing permissions on existing directory /var/lib/postgresql/16/main ... ok creating subdirectories ... ok selecting dynamic shared memory implementation ... posix selecting default max_connections ... 100 selecting default shared_buffers ... 128MB selecting default time zone ... Etc/UTC creating configuration files ... ok running bootstrap script ... ok performing post-bootstrap initialization ... ok syncing data to disk ... ok invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up openssh-server (1:9.6p1-3ubuntu13.4) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:2HTzPef7Vf9klAELElm0jZTivCQGdJg7wTDz5J7UpqY root@3bac05b27fe9 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:eERFkxoNQHq4xLsaeVi/28TKCe+ZlibNNu1tC2MeNOc root@3bac05b27fe9 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:IA9JLDPWuMz1DZRvNum/K5Xho3Rv4E9GVxCTLq/AYSM root@3bac05b27fe9 (ED25519) invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Created symlink /etc/systemd/system/sockets.target.wants/ssh.socket → /usr/lib/systemd/system/ssh.socket. Created symlink /etc/systemd/system/ssh.service.requires/ssh.socket → /usr/lib/systemd/system/ssh.socket. Setting up erlang-inets (1:25.3.2.8+dfsg-1ubuntu4) ... Setting up postgresql (16+257build1) ... 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 ssh (1:9.6p1-3ubuntu13.4) ... Processing triggers for libc-bin (2.39-0ubuntu8.2) ... ./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-2.6.1-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 2.4 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-7.6.0-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (8.2 kB) Collecting pre-commit~=3.6 (from aiida-cp2k==2.1.0b1) Downloading pre_commit-3.7.1-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-71.1.0-py3-none-any.whl.metadata (6.6 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-8.26.0-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 3.9 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-2.8.2-py3-none-any.whl.metadata (125 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 125.2/125.2 kB 5.7 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-6.0.1-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-2.0.31-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-4.66.4-py3-none-any.whl.metadata (57 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 57.6/57.6 kB 7.2 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 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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-1.14.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (60 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 60.8/60.8 kB 6.3 MB/s eta 0:00:00 Collecting matplotlib>=3.3.4 (from ase->aiida-cp2k==2.1.0b1) Downloading matplotlib-3.9.1-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 11.3 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-1.9.4-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (31 kB) Collecting Mako (from alembic~=1.2->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading Mako-1.3.5-py3-none-any.whl.metadata (2.9 kB) Collecting typing-extensions>=4 (from alembic~=1.2->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading typing_extensions-4.12.2-py3-none-any.whl.metadata (3.0 kB) Collecting pyzmq>=17.0 (from circus~=0.18.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pyzmq-26.0.3-cp312-cp312-manylinux_2_28_x86_64.whl.metadata (6.1 kB) Collecting tornado>=5.0.2 (from circus~=0.18.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading tornado-6.4.1-cp38-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (2.5 kB) Collecting Pint<0.24,>=0.15 (from cp2k-input-tools>=0.8.0->aiida-gaussian-datatypes->aiida-cp2k==2.1.0b1) Downloading Pint-0.23-py3-none-any.whl.metadata (8.1 kB) Collecting transitions<0.10,>=0.7 (from cp2k-input-tools>=0.8.0->aiida-gaussian-datatypes->aiida-cp2k==2.1.0b1) Downloading transitions-0.9.1-py2.py3-none-any.whl.metadata (89 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 89.5/89.5 kB 10.0 MB/s eta 0:00:00 Collecting zipp>=0.5 (from importlib-metadata~=6.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading zipp-3.19.2-py3-none-any.whl.metadata (3.6 kB) Collecting decorator (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading decorator-5.1.1-py3-none-any.whl.metadata (4.0 kB) Collecting matplotlib-inline (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading matplotlib_inline-0.1.7-py3-none-any.whl.metadata (3.9 kB) Collecting prompt-toolkit<3.1.0,>=3.0.41 (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading prompt_toolkit-3.0.47-py3-none-any.whl.metadata (6.4 kB) Collecting pygments>=2.4.0 (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pygments-2.18.0-py3-none-any.whl.metadata (2.5 kB) Collecting stack-data (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading stack_data-0.6.3-py3-none-any.whl.metadata (18 kB) Collecting traitlets>=5.13.0 (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading traitlets-5.14.3-py3-none-any.whl.metadata (10 kB) Collecting pexpect>4.3 (from ipython>=7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pexpect-4.9.0-py2.py3-none-any.whl.metadata (2.5 kB) Collecting parso<0.9.0,>=0.8.0 (from jedi<0.19->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading parso-0.8.4-py2.py3-none-any.whl.metadata (7.7 kB) Collecting MarkupSafe>=2.0 (from jinja2~=3.0->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading MarkupSafe-2.1.5-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (3.0 kB) Collecting shortuuid (from kiwipy~=0.7.7->kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading shortuuid-1.0.13-py3-none-any.whl.metadata (5.8 kB) Collecting async-generator (from kiwipy~=0.7.7->kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading async_generator-1.10-py3-none-any.whl.metadata (4.9 kB) Collecting pytray<0.4.0,>=0.2.2 (from kiwipy~=0.7.7->kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pytray-0.3.4-py2.py3-none-any.whl.metadata (1.5 kB) Collecting deprecation (from kiwipy~=0.7.7->kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading deprecation-2.1.0-py2.py3-none-any.whl.metadata (4.6 kB) Collecting aio-pika~=6.6 (from aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading aio_pika-6.8.1-py3-none-any.whl.metadata (9.0 kB) Collecting pamqp~=2.0 (from kiwipy[rmq]~=0.7.7->aiida-core<3.0.0,>=2.0.0->aiida-cp2k==2.1.0b1) Downloading pamqp-2.3.0-py2.py3-none-any.whl.metadata (2.0 kB) Collecting contourpy>=1.0.1 (from matplotlib>=3.3.4->ase->aiida-cp2k==2.1.0b1) Downloading contourpy-1.2.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.metadata (5.8 kB) 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async_generator-1.10-py3-none-any.whl (18 kB) Downloading decorator-5.1.1-py3-none-any.whl (9.1 kB) Downloading deprecation-2.1.0-py2.py3-none-any.whl (11 kB) Downloading Mako-1.3.5-py3-none-any.whl (78 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 78.6/78.6 kB 2.3 MB/s eta 0:00:00 Downloading matplotlib_inline-0.1.7-py3-none-any.whl (9.9 kB) Downloading shortuuid-1.0.13-py3-none-any.whl (10 kB) Downloading stack_data-0.6.3-py3-none-any.whl (24 kB) Downloading yarl-1.9.4-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (322 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 322.4/322.4 kB 1.2 MB/s eta 0:00:00 Downloading asn1crypto-1.5.1-py2.py3-none-any.whl (105 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 105.0/105.0 kB 318.8 kB/s eta 0:00:00 Downloading asttokens-2.4.1-py2.py3-none-any.whl (27 kB) Downloading cffi-1.16.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (477 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 477.6/477.6 kB 3.0 MB/s eta 0:00:00 Downloading executing-2.0.1-py2.py3-none-any.whl (24 kB) Downloading multidict-6.0.5-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (130 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 130.8/130.8 kB 918.3 kB/s eta 0:00:00 Downloading ptyprocess-0.7.0-py2.py3-none-any.whl (13 kB) Downloading pure_eval-0.2.3-py3-none-any.whl (11 kB) Downloading wcwidth-0.2.13-py2.py3-none-any.whl (34 kB) Downloading pycparser-2.22-py3-none-any.whl (117 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 117.6/117.6 kB 317.8 kB/s eta 0:00:00 Building wheels for collected packages: aiida-cp2k, pgsu, regex Building wheel for aiida-cp2k (pyproject.toml): started Building wheel for aiida-cp2k (pyproject.toml): finished with status 'done' Created wheel for aiida-cp2k: filename=aiida_cp2k-2.1.0b1-py3-none-any.whl size=29940 sha256=7b7386e3740a16eaaf9a50bafcc4b6c4d89b1ddbe8d2d0633fc486a4f00dd448 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=8882 sha256=26f9321302df29d01e595ae58447f9cd9743d5601fa93ca0503829cb3b994ca7 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=ff7ec5d21f05bdaac22826e9a4f1ca02585b58315ca99a7a1c9b9f5c81c765e5 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-2.6.1 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-23.2.0 bcrypt-4.2.0 bumpver-2022.1119 certifi-2024.7.4 cffi-1.16.0 cfgv-3.4.0 charset-normalizer-3.3.2 circus-0.18.0 click-8.1.7 click-spinner-0.1.10 colorama-0.4.6 contourpy-1.2.1 coverage-7.6.0 cp2k-input-tools-0.9.1 cp2k-output-tools-0.5.0 cryptography-43.0.0 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-2.0.1 filelock-3.15.4 fonttools-4.53.1 graphviz-0.20.3 greenlet-3.0.3 identify-2.6.0 idna-3.7 importlib-metadata-6.11.0 iniconfig-2.0.0 ipython-8.26.0 jedi-0.18.2 jinja2-3.1.4 kiwipy-0.7.8 kiwisolver-1.4.5 lexid-2021.1006 matplotlib-3.9.1 matplotlib-inline-0.1.7 multidict-6.0.5 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-4.2.2 pluggy-1.5.0 plumpy-0.21.11 pre-commit-3.7.1 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-2.8.2 pydantic-core-2.20.1 pygments-2.18.0 pynacl-1.5.0 pyparsing-3.1.2 pytest-6.2.5 pytest-cov-2.11.1 python-dateutil-2.9.0.post0 pytray-0.3.4 pytz-2021.3 pyyaml-6.0.1 pyzmq-26.0.3 regex-2021.11.10 requests-2.32.3 ruamel.yaml-0.18.6 ruamel.yaml.clib-0.2.8 scipy-1.14.0 scramp-1.4.5 setuptools-71.1.0 shortuuid-1.0.13 six-1.16.0 sqlalchemy-2.0.31 stack-data-0.6.3 tabulate-0.9.0 toml-0.10.2 tornado-6.4.1 tqdm-4.66.4 traitlets-5.14.3 transitions-0.9.1 typing-extensions-4.12.2 upf_to_json-0.9.5 urllib3-2.2.2 virtualenv-20.26.3 wcwidth-0.2.13 wrapt-1.16.0 yarl-1.9.4 zipp-3.19.2 ========== 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 0x7c5def72b1a0> @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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ------------------------------ Captured log setup ------------------------------ DEBUG pgsu:__init__.py:141 Trying to connect via "psycopg2"... ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7c5def706980> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _______________________ ERROR at setup of example_bands ________________________ aiida_local_code_factory = .get_code at 0x7c5def70ade0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7c5dee70f7e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError __________________ ERROR at setup of example_dft_atomic_kinds __________________ aiida_local_code_factory = .get_code at 0x7c5def7565c0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ______________________ ERROR at setup of example_failure _______________________ aiida_local_code_factory = .get_code at 0x7c5dedf3a8e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _______________________ ERROR at setup of example_geopt ________________________ aiida_local_code_factory = .get_code at 0x7c5dede6df80> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7c5deddffb00> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7c5dede94220> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7c5dedcd3ba0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________ ERROR at setup of example_multiple_force_eval _________________ aiida_local_code_factory = .get_code at 0x7c5dedcd0900> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________________ ERROR at setup of example_no_struct ______________________ aiida_local_code_factory = .get_code at 0x7c5dedf55a80> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________________ ERROR at setup of example_precision ______________________ aiida_local_code_factory = .get_code at 0x7c5dee330fe0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ______________________ ERROR at setup of example_restart _______________________ aiida_local_code_factory = .get_code at 0x7c5dee71c9a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _______________ ERROR at setup of example_structure_through_file _______________ aiida_local_code_factory = .get_code at 0x7c5def79efc0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7c5ded731b20> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7c5dee71e340> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7c5dedf39b20> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7c5dedcd2160> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7c5dedbf7e20> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ______________________ ERROR at setup of test_validation _______________________ aiida_local_code_factory = .get_code at 0x7c5dec8154e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ____________________ ERROR at setup of test_validation_fail ____________________ aiida_local_code_factory = .get_code at 0x7c5dec816b60> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________ ERROR at setup of test_validation_unused[multiple_o] _____________ aiida_local_code_factory = .get_code at 0x7c5dee70df80> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _________________ ERROR at setup of test_validation_mfe_noauto _________________ aiida_local_code_factory = .get_code at 0x7c5ded4fb9c0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ____________________ ERROR at setup of test_validation_mfe _____________________ aiida_local_code_factory = .get_code at 0x7c5dec6445e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError _____________________ ERROR at setup of test_without_kinds _____________________ aiida_local_code_factory = .get_code at 0x7c5dec3cf600> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError ____________________ ERROR at setup of test_multiple_kinds _____________________ aiida_local_code_factory = .get_code at 0x7c5def7b9d00> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 $PATH. ../venv/lib/python3.12/site-packages/aiida/manage/tests/pytest_fixtures.py:489: ValueError __________________ ERROR at setup of test_multiple_kinds_auto __________________ aiida_local_code_factory = .get_code at 0x7c5def7b9f80> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(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 17.27s ================= Summary: Something is wrong with aiida-cp2k commit 400fa3d. Status: FAILED Removing intermediate container 3bac05b27fe9 ---> b968ef8c4ae6 Step 15/16 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 74a51b3b30fc Removing intermediate container 74a51b3b30fc ---> 016de2f60316 Step 16/16 : ENTRYPOINT [] ---> Running in 89973bf7ea48 Removing intermediate container 89973bf7ea48 ---> 68f3e3701f29 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 68f3e3701f29 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### EndDate: 2024-07-26 16:02:44+00:00