StartDate: 2024-04-26 06:04:31+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 34ef4722c83cb2e23bc45676edada79b16bdb05e CommitTime: 2024-04-25 20:33:34 +0200 CommitAuthor: Hans Pabst CommitSubject: Accept H100 and reuse A100 tuned parameters w/ ARCH_NUMBER=90 #################### Building Image cp2k-aiida #################### Dockerfile: /tools/docker/Dockerfile.test_aiida Build-Path: / Build-Args: GIT_COMMIT_SHA=34ef4722c83cb2e23bc45676edada79b16bdb05e Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 394.2MB Step 1/41 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu e311a697a403: Pulling fs layer e311a697a403: Verifying Checksum e311a697a403: Download complete e311a697a403: Pull complete Digest: sha256:6d7b5d3317a71adb5e175640150e44b8b9a9401a7dd394f44840626aff9fa94d Status: Downloaded newer image for ubuntu:22.04 ---> 437ec753bef3 Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Running in a16cc7e73e71 Removing intermediate container a16cc7e73e71 ---> 59cdf7e37485 Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> 64e0ee94b4e5 Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Running in 916a02824399 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed (Reading database ... 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Setting up libctf-nobfd0:amd64 (2.38-4ubuntu2.6) ... Setting up file (1:5.41-3ubuntu0.1) ... Setting up libgomp1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up perl-modules-5.34 (5.34.0-3ubuntu1.3) ... Setting up bzip2 (1.0.8-5build1) ... Setting up libopts25:amd64 (1:5.18.16-4) ... Setting up xxd (2:8.2.3995-1ubuntu2.16) ... Setting up libasan6:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up autotools-dev (20220109.1) ... Setting up libtirpc-dev:amd64 (1.3.2-2ubuntu0.1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... Setting up make (4.3-4.1build1) ... Setting up libmpfr6:amd64 (4.1.0-3build3) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build4) ... Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... Setting up libquadmath0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libmpc3:amd64 (1.2.1-2build1) ... Setting up libatomic1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up patch (2.7.6-7build2) ... Setting up libgc1:amd64 (1:8.0.6-1.1build1) ... Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up libssh-4:amd64 (0.9.6-2ubuntu0.22.04.3) ... Setting up libgfortran5:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libubsan1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up nano (6.2-1) ... update-alternatives: using /bin/nano to provide /usr/bin/editor (editor) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/editor.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group editor) doesn't exist update-alternatives: using /bin/nano to provide /usr/bin/pico (pico) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/pico.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group pico) doesn't exist Setting up libnsl-dev:amd64 (1.3.0-2build2) ... Setting up libcrypt-dev:amd64 (1:4.4.27-1) ... Setting up libmpdec3:amd64 (2.5.1-2build2) ... Setting up git-man (1:2.34.1-1ubuntu1.10) ... Setting up libbinutils:amd64 (2.38-4ubuntu2.6) ... Setting up libisl23:amd64 (0.24-2build1) ... Setting up libc-dev-bin (2.35-0ubuntu3.7) ... Setting up openssl (3.0.2-0ubuntu1.15) ... Setting up readline-common (8.1.2-1) ... Setting up libcc1-0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up liblsan0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libitm1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libgdbm6:amd64 (1.23-1) ... Setting up libicu70:amd64 (70.1-2) ... Setting up libtsan0:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libctf0:amd64 (2.38-4ubuntu2.6) ... Setting up cpp-11 (11.4.0-1ubuntu1~22.04) ... Setting up libopts25-dev:amd64 (1:5.18.16-4) ... Setting up libreadline8:amd64 (8.1.2-1) ... Setting up m4 (1.4.18-5ubuntu2) ... Setting up libldap-2.5-0:amd64 (2.5.17+dfsg-0ubuntu0.22.04.1) ... Setting up libpython3.10-stdlib:amd64 (3.10.12-1~22.04.3) ... Setting up ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 137 added, 0 removed; done. Setting up libgdbm-compat4:amd64 (1.23-1) ... Setting up libgcc-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up cpp (4:11.2.0-1ubuntu1) ... Setting up libc6-dev:amd64 (2.35-0ubuntu3.7) ... Setting up libxml2:amd64 (2.9.13+dfsg-1ubuntu0.4) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-6build2) ... Setting up libpython3-stdlib:amd64 (3.10.6-1~22.04) ... Setting up binutils-x86-64-linux-gnu (2.38-4ubuntu2.6) ... Setting up libperl5.34:amd64 (5.34.0-3ubuntu1.3) ... Setting up python3.10 (3.10.12-1~22.04.3) ... Setting up libgfortran-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libcurl3-gnutls:amd64 (7.81.0-1ubuntu1.16) ... Setting up python3 (3.10.6-1~22.04) ... Setting up binutils (2.38-4ubuntu2.6) ... Setting up perl (5.34.0-3ubuntu1.3) ... Setting up libdpkg-perl (1.21.1ubuntu2.3) ... Setting up autoconf (2.71-2) ... Setting up libstdc++-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up gcc-11 (11.4.0-1ubuntu1~22.04) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libtool (2.4.6-15build2) ... Setting up g++-11 (11.4.0-1ubuntu1~22.04) ... Setting up gcc (4:11.2.0-1ubuntu1) ... Setting up autogen (1:5.18.16-4) ... Setting up liberror-perl (0.17029-1) ... Setting up pkg-config (0.29.2-1ubuntu3) ... Setting up git (1:2.34.1-1ubuntu1.10) ... Setting up gfortran-11 (11.4.0-1ubuntu1~22.04) ... Setting up g++ (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-15build2) ... Setting up gfortran (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Processing triggers for libc-bin (2.35-0ubuntu3.6) ... Processing triggers for ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 916a02824399 ---> ac6720ecb448 Step 5/41 : RUN mkdir scripts ---> Running in 26547d5d376d Removing intermediate container 26547d5d376d ---> e0859de7b620 Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> 348c00a4d63c Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 0363c5fe8d15 Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Running in fe1ebffef1b9 WARNING: (./install_cp2k_toolchain.sh, line 341) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container fe1ebffef1b9 ---> be72d8b62fd7 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> c4bd309d2de8 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 70ed91042cf9 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.26.tar.gz OpenBLAS-0.3.26.tar.gz: OK Checksum of OpenBLAS-0.3.26.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.29.0-linux-x86_64.sh cmake-3.29.0-linux-x86_64.sh: OK Checksum of cmake-3.29.0-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.29.0 Step cmake took 5.00 seconds. Removing intermediate container 70ed91042cf9 ---> d98dc0f0810e Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 5b944cea51d4 Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 29e8d4bd4479 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.0.3.tar.gz mpich-4.0.3.tar.gz: OK Checksum of mpich-4.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.0.3 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/bin Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/lib Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 533.00 seconds. Removing intermediate container 29e8d4bd4479 ---> 778982c3e8ab Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 652d9fb4e22f Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in ff6177c8bed9 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.26.tar.gz OpenBLAS-0.3.26.tar.gz: OK Checksum of OpenBLAS-0.3.26.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.26 Installing OpenBLAS library for target ZEN Step openblas took 96.00 seconds. Removing intermediate container ff6177c8bed9 ---> 1ecc378b4abd Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> e423b21b2277 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 401915980fec ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 71.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 683.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz libxc-6.2.2.tar.gz: OK Checksum of libxc-6.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.2.2 Step libxc took 65.00 seconds. ==================== Installing LIBGRPP ==================== wget --quiet https://www.cp2k.org/static/downloads/libgrpp-main-20231215.zip libgrpp-main-20231215.zip: OK Checksum of libgrpp-main-20231215.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libgrpp-main-20231215 Step libgrpp took 10.00 seconds. Removing intermediate container 401915980fec ---> ff94a8e59b4f Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 14c9cc8b6797 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 8166dffbda6a ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 11.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 14.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.tar.gz Tiled-MM-v2.3.tar.gz: OK Checksum of Tiled-MM-v2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 21.00 seconds. Removing intermediate container 8166dffbda6a ---> f333333fa99b Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> b36442c53aa5 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 2a0ef9255b0e ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2023.05.001.tar.gz elpa-2023.05.001.tar.gz: OK Checksum of elpa-2023.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2023.05.001/cpu Step elpa took 54.00 seconds. ==================== Installing PT-Scotch ==================== wget --quiet https://www.cp2k.org/static/downloads/scotch_6.0.0.tar.gz scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 6.00 seconds. ==================== Installing SuperLU_DIST ==================== wget --quiet https://www.cp2k.org/static/downloads/superlu_dist_6.1.0.tar.gz superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 8.00 seconds. ==================== Installing PEXSI ==================== wget --quiet https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 60.00 seconds. Removing intermediate container 2a0ef9255b0e ---> e9be5d4e19f7 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> caa1ba75b75b Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 48921beb4e30 ==================== Installing QUIP ==================== wget --quiet https://www.cp2k.org/static/downloads/QUIP-0.9.10.tar.gz QUIP-0.9.10.tar.gz: OK Checksum of QUIP-0.9.10.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz: OK Checksum of fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-0.9.10 Step quip took 210.00 seconds. ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 51.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.0.tgz plumed-src-2.9.0.tgz: OK Checksum of plumed-src-2.9.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.0 Step plumed took 88.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/libdeepmd_c-2.2.7.tar.gz libdeepmd_c-2.2.7.tar.gz: OK Checksum of libdeepmd_c-2.2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libdeepmd_c-2.2.7 Step deepmd took 27.00 seconds. Removing intermediate container 48921beb4e30 ---> 00e2ad6c25e2 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> fbb4727c23e0 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 5dd4330305d5 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 82.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 20.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.3.1.tar.gz spglib-2.3.1.tar.gz: OK Checksum of spglib-2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.3.1 Step spglib took 3.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 17.00 seconds. ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-1.12.1 Step libtorch took 14.00 seconds. Removing intermediate container 5dd4330305d5 ---> a4e6de6d56d7 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a45256301eae Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 959c8144767d ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 6.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.5.5.tar.gz SpLA-1.5.5.tar.gz: OK Checksum of SpLA-1.5.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.5 Step spla took 7.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz SIRIUS-7.5.2.tar.gz: OK Checksum of SIRIUS-7.5.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.5.2 Step sirius took 100.00 seconds. Removing intermediate container 959c8144767d ---> d682ba7f8285 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> d1d89454e69d Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in ab2c96308788 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container ab2c96308788 ---> 54fce1cb2c57 Step 29/41 : WORKDIR /opt/cp2k ---> Running in 72812bd8b30f Removing intermediate container 72812bd8b30f ---> 00adae383966 Step 30/41 : COPY ./Makefile . ---> 08dee6456290 Step 31/41 : COPY ./src ./src ---> 68439ad25fa2 Step 32/41 : COPY ./exts ./exts ---> 74e83e2bd848 Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> 0d729d9a6054 Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/" ---> Running in 007775bfbcbd './arch/local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' Removing intermediate container 007775bfbcbd ---> 100debaafe38 Step 35/41 : COPY ./data ./data ---> 632db149a7b4 Step 36/41 : COPY ./tests ./tests ---> 0162af70e89c Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> edbed2dfc887 Step 38/41 : COPY ./tools/docker/scripts/test_aiida.sh . ---> fa139d5a71c4 Step 39/41 : RUN ./test_aiida.sh 2>&1 | tee report.log ---> Running in 81cc18156573 ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package cron. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13440 files and directories currently installed.) Preparing to unpack .../00-cron_3.0pl1-137ubuntu3_amd64.deb ... Unpacking cron (3.0pl1-137ubuntu3) ... Selecting previously unselected package libmd0:amd64. Preparing to unpack .../01-libmd0_1.0.4-1build1_amd64.deb ... Unpacking libmd0:amd64 (1.0.4-1build1) ... Selecting previously unselected package libbsd0:amd64. Preparing to unpack .../02-libbsd0_0.11.5-1_amd64.deb ... Unpacking libbsd0:amd64 (0.11.5-1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../03-libedit2_3.1-20210910-1build1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20210910-1build1) ... Selecting previously unselected package libcbor0.8:amd64. Preparing to unpack .../04-libcbor0.8_0.8.0-2ubuntu1_amd64.deb ... Unpacking libcbor0.8:amd64 (0.8.0-2ubuntu1) ... Selecting previously unselected package libfido2-1:amd64. Preparing to unpack .../05-libfido2-1_1.10.0-1_amd64.deb ... Unpacking libfido2-1:amd64 (1.10.0-1) ... Selecting previously unselected package openssh-client. Preparing to unpack .../06-openssh-client_1%3a8.9p1-3ubuntu0.7_amd64.deb ... Unpacking openssh-client (1:8.9p1-3ubuntu0.7) ... Selecting previously unselected package openssh-sftp-server. Preparing to unpack .../07-openssh-sftp-server_1%3a8.9p1-3ubuntu0.7_amd64.deb ... Unpacking openssh-sftp-server (1:8.9p1-3ubuntu0.7) ... Selecting previously unselected package ucf. Preparing to unpack .../08-ucf_3.0043_all.deb ... Moving old data out of the way Unpacking ucf (3.0043) ... Selecting previously unselected package libwrap0:amd64. Preparing to unpack .../09-libwrap0_7.6.q-31build2_amd64.deb ... Unpacking libwrap0:amd64 (7.6.q-31build2) ... Selecting previously unselected package openssh-server. Preparing to unpack .../10-openssh-server_1%3a8.9p1-3ubuntu0.7_amd64.deb ... Unpacking openssh-server (1:8.9p1-3ubuntu0.7) ... Selecting previously unselected package ssh. Preparing to unpack .../11-ssh_1%3a8.9p1-3ubuntu0.7_all.deb ... Unpacking ssh (1:8.9p1-3ubuntu0.7) ... Selecting previously unselected package libpopt0:amd64. Preparing to unpack .../12-libpopt0_1.18-3build1_amd64.deb ... Unpacking libpopt0:amd64 (1.18-3build1) ... Selecting previously unselected package locales. Preparing to unpack .../13-locales_2.35-0ubuntu3.7_all.deb ... Unpacking locales (2.35-0ubuntu3.7) ... Selecting previously unselected package logrotate. Preparing to unpack .../14-logrotate_3.19.0-1ubuntu1.1_amd64.deb ... Unpacking logrotate (3.19.0-1ubuntu1.1) ... Selecting previously unselected package netbase. Preparing to unpack .../15-netbase_6.3_all.deb ... Unpacking netbase (6.3) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../16-python3-pkg-resources_59.6.0-1.2ubuntu0.22.04.1_all.deb ... Unpacking python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Selecting previously unselected package sudo. Preparing to unpack .../17-sudo_1.9.9-1ubuntu2.4_amd64.deb ... Unpacking sudo (1.9.9-1ubuntu2.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../18-tzdata_2024a-0ubuntu0.22.04_all.deb ... Unpacking tzdata (2024a-0ubuntu0.22.04) ... Selecting previously unselected package erlang-base. Preparing to unpack .../19-erlang-base_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-base (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package erlang-asn1. 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Preparing to unpack .../25-erlang-ssl_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-ssl (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package erlang-eldap. Preparing to unpack .../26-erlang-eldap_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-eldap (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package erlang-ftp. Preparing to unpack .../27-erlang-ftp_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-ftp (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package erlang-tftp. Preparing to unpack .../28-erlang-tftp_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-tftp (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package erlang-inets. Preparing to unpack .../29-erlang-inets_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-inets (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package erlang-snmp. 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Preparing to unpack .../35-erlang-xmerl_1%3a24.2.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking erlang-xmerl (1:24.2.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package libexpat1-dev:amd64. Preparing to unpack .../36-libexpat1-dev_2.4.7-1ubuntu0.3_amd64.deb ... Unpacking libexpat1-dev:amd64 (2.4.7-1ubuntu0.3) ... Selecting previously unselected package libjs-jquery. Preparing to unpack .../37-libjs-jquery_3.6.0+dfsg+~3.5.13-1_all.deb ... Unpacking libjs-jquery (3.6.0+dfsg+~3.5.13-1) ... Selecting previously unselected package libjs-underscore. Preparing to unpack .../38-libjs-underscore_1.13.2~dfsg-2_all.deb ... Unpacking libjs-underscore (1.13.2~dfsg-2) ... Selecting previously unselected package libjs-sphinxdoc. Preparing to unpack .../39-libjs-sphinxdoc_4.3.2-1_all.deb ... Unpacking libjs-sphinxdoc (4.3.2-1) ... Selecting previously unselected package libjson-perl. Preparing to unpack .../40-libjson-perl_4.04000-1_all.deb ... Unpacking libjson-perl (4.04000-1) ... Selecting previously unselected package libllvm14:amd64. Preparing to unpack .../41-libllvm14_1%3a14.0.0-1ubuntu1.1_amd64.deb ... Unpacking libllvm14:amd64 (1:14.0.0-1ubuntu1.1) ... Selecting previously unselected package libpq5:amd64. Preparing to unpack .../42-libpq5_14.11-0ubuntu0.22.04.1_amd64.deb ... Unpacking libpq5:amd64 (14.11-0ubuntu0.22.04.1) ... Selecting previously unselected package libssl-dev:amd64. Preparing to unpack .../43-libssl-dev_3.0.2-0ubuntu1.15_amd64.deb ... Unpacking libssl-dev:amd64 (3.0.2-0ubuntu1.15) ... Selecting previously unselected package libpq-dev. Preparing to unpack .../44-libpq-dev_14.11-0ubuntu0.22.04.1_amd64.deb ... Unpacking libpq-dev (14.11-0ubuntu0.22.04.1) ... Selecting previously unselected package libpython3.10:amd64. Preparing to unpack .../45-libpython3.10_3.10.12-1~22.04.3_amd64.deb ... Unpacking libpython3.10:amd64 (3.10.12-1~22.04.3) ... Selecting previously unselected package libpython3.10-dev:amd64. Preparing to unpack .../46-libpython3.10-dev_3.10.12-1~22.04.3_amd64.deb ... Unpacking libpython3.10-dev:amd64 (3.10.12-1~22.04.3) ... Selecting previously unselected package libpython3-dev:amd64. Preparing to unpack .../47-libpython3-dev_3.10.6-1~22.04_amd64.deb ... Unpacking libpython3-dev:amd64 (3.10.6-1~22.04) ... Selecting previously unselected package libxslt1.1:amd64. Preparing to unpack .../48-libxslt1.1_1.1.34-4ubuntu0.22.04.1_amd64.deb ... Unpacking libxslt1.1:amd64 (1.1.34-4ubuntu0.22.04.1) ... Selecting previously unselected package postgresql-client-common. Preparing to unpack .../49-postgresql-client-common_238_all.deb ... Unpacking postgresql-client-common (238) ... Selecting previously unselected package postgresql-client-14. Preparing to unpack .../50-postgresql-client-14_14.11-0ubuntu0.22.04.1_amd64.deb ... Unpacking postgresql-client-14 (14.11-0ubuntu0.22.04.1) ... Selecting previously unselected package ssl-cert. Preparing to unpack .../51-ssl-cert_1.1.2_all.deb ... Unpacking ssl-cert (1.1.2) ... Selecting previously unselected package postgresql-common. Preparing to unpack .../52-postgresql-common_238_all.deb ... Adding 'diversion of /usr/bin/pg_config to /usr/bin/pg_config.libpq-dev by postgresql-common' Unpacking postgresql-common (238) ... Selecting previously unselected package postgresql-14. Preparing to unpack .../53-postgresql-14_14.11-0ubuntu0.22.04.1_amd64.deb ... Unpacking postgresql-14 (14.11-0ubuntu0.22.04.1) ... Selecting previously unselected package postgresql. Preparing to unpack .../54-postgresql_14+238_all.deb ... Unpacking postgresql (14+238) ... Selecting previously unselected package python3-colorama. Preparing to unpack .../55-python3-colorama_0.4.4-1_all.deb ... Unpacking python3-colorama (0.4.4-1) ... Selecting previously unselected package python3-click. Preparing to unpack .../56-python3-click_8.0.3-1_all.deb ... Unpacking python3-click (8.0.3-1) ... Selecting previously unselected package python3.10-dev. Preparing to unpack .../57-python3.10-dev_3.10.12-1~22.04.3_amd64.deb ... Unpacking python3.10-dev (3.10.12-1~22.04.3) ... Selecting previously unselected package python3-lib2to3. Preparing to unpack .../58-python3-lib2to3_3.10.8-1~22.04_all.deb ... Unpacking python3-lib2to3 (3.10.8-1~22.04) ... Selecting previously unselected package python3-distutils. Preparing to unpack .../59-python3-distutils_3.10.8-1~22.04_all.deb ... Unpacking python3-distutils (3.10.8-1~22.04) ... Selecting previously unselected package python3-dev. Preparing to unpack .../60-python3-dev_3.10.6-1~22.04_amd64.deb ... Unpacking python3-dev (3.10.6-1~22.04) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../61-python3-setuptools_59.6.0-1.2ubuntu0.22.04.1_all.deb ... Unpacking python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Selecting previously unselected package python3-wheel. Preparing to unpack .../62-python3-wheel_0.37.1-2ubuntu0.22.04.1_all.deb ... Unpacking python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Selecting previously unselected package python3-pip. Preparing to unpack .../63-python3-pip_22.0.2+dfsg-1ubuntu0.4_all.deb ... Unpacking python3-pip (22.0.2+dfsg-1ubuntu0.4) ... Selecting previously unselected package python3-six. Preparing to unpack .../64-python3-six_1.16.0-3ubuntu1_all.deb ... Unpacking python3-six (1.16.0-3ubuntu1) ... Selecting previously unselected package python3-reentry. Preparing to unpack .../65-python3-reentry_1.3.2-1_all.deb ... Unpacking python3-reentry (1.3.2-1) ... Selecting previously unselected package socat. Preparing to unpack .../66-socat_1.7.4.1-3ubuntu4_amd64.deb ... Unpacking socat (1.7.4.1-3ubuntu4) ... Selecting previously unselected package rabbitmq-server. Preparing to unpack .../67-rabbitmq-server_3.9.13-1ubuntu0.22.04.2_all.deb ... Unpacking rabbitmq-server (3.9.13-1ubuntu0.22.04.2) ... Setting up python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Setting up libpython3.10:amd64 (3.10.12-1~22.04.3) ... Setting up erlang-base (1:24.2.1+dfsg-1ubuntu0.1) ... Searching for services which depend on erlang and should be started... none found. Setting up python3-colorama (0.4.4-1) ... Setting up libcbor0.8:amd64 (0.8.0-2ubuntu1) ... Setting up erlang-xmerl (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up cron (3.0pl1-137ubuntu3) ... Adding group `crontab' (GID 102) ... Done. invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up libpq5:amd64 (14.11-0ubuntu0.22.04.1) ... Setting up erlang-syntax-tools (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up python3-click (8.0.3-1) ... Setting up locales (2.35-0ubuntu3.7) ... Generating locales (this might take a while)... Generation complete. Setting up tzdata (2024a-0ubuntu0.22.04) ... Current default time zone: 'Etc/UTC' Local time is now: Fri Apr 26 06:53:18 UTC 2024. Universal Time is now: Fri Apr 26 06:53:18 UTC 2024. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up python3-six (1.16.0-3ubuntu1) ... Setting up erlang-parsetools (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up libexpat1-dev:amd64 (2.4.7-1ubuntu0.3) ... Setting up libwrap0:amd64 (7.6.q-31build2) ... Setting up ssl-cert (1.1.2) ... Setting up socat (1.7.4.1-3ubuntu4) ... Setting up libssl-dev:amd64 (3.0.2-0ubuntu1.15) ... Setting up sudo (1.9.9-1ubuntu2.4) ... Setting up libpython3.10-dev:amd64 (3.10.12-1~22.04.3) ... Setting up ucf (3.0043) ... Setting up erlang-asn1 (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up erlang-tftp (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up python3.10-dev (3.10.12-1~22.04.3) ... Setting up libmd0:amd64 (1.0.4-1build1) ... Setting up libjson-perl (4.04000-1) ... Setting up libxslt1.1:amd64 (1.1.34-4ubuntu0.22.04.1) ... Setting up erlang-mnesia (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up netbase (6.3) ... Setting up libjs-jquery (3.6.0+dfsg+~3.5.13-1) ... Setting up erlang-crypto (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up libfido2-1:amd64 (1.10.0-1) ... Setting up libbsd0:amd64 (0.11.5-1) ... Setting up python3-lib2to3 (3.10.8-1~22.04) ... Setting up libjs-underscore (1.13.2~dfsg-2) ... Setting up libpopt0:amd64 (1.18-3build1) ... Setting up python3-distutils (3.10.8-1~22.04) ... Setting up logrotate (3.19.0-1ubuntu1.1) ... Setting up postgresql-client-common (238) ... Setting up libpython3-dev:amd64 (3.10.6-1~22.04) ... Setting up python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Setting up python3-reentry (1.3.2-1) ... Setting up erlang-runtime-tools (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up libedit2:amd64 (3.1-20210910-1build1) ... Setting up erlang-tools (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up libpq-dev (14.11-0ubuntu0.22.04.1) ... Setting up postgresql-client-14 (14.11-0ubuntu0.22.04.1) ... update-alternatives: using /usr/share/postgresql/14/man/man1/psql.1.gz to provide /usr/share/man/man1/psql.1.gz (psql.1.gz) in auto mode Setting up python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Setting up erlang-snmp (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up erlang-public-key (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up postgresql-common (238) ... Adding user postgres to group ssl-cert Creating config file /etc/postgresql-common/createcluster.conf with new version Building PostgreSQL dictionaries from installed myspell/hunspell packages... Removing obsolete dictionary files: Setting up python3-pip (22.0.2+dfsg-1ubuntu0.4) ... Setting up libjs-sphinxdoc (4.3.2-1) ... Setting up libllvm14:amd64 (1:14.0.0-1ubuntu1.1) ... Setting up erlang-ssl (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up postgresql-14 (14.11-0ubuntu0.22.04.1) ... Creating new PostgreSQL cluster 14/main ... /usr/lib/postgresql/14/bin/initdb -D /var/lib/postgresql/14/main --auth-local peer --auth-host scram-sha-256 --no-instructions The files belonging to this database system will be owned by user "postgres". This user must also own the server process. The database cluster will be initialized with locale "C.UTF-8". The default database encoding has accordingly been set to "UTF8". The default text search configuration will be set to "english". Data page checksums are disabled. fixing permissions on existing directory /var/lib/postgresql/14/main ... ok creating subdirectories ... ok selecting dynamic shared memory implementation ... posix selecting default max_connections ... 100 selecting default shared_buffers ... 128MB selecting default time zone ... Etc/UTC creating configuration files ... ok running bootstrap script ... ok performing post-bootstrap initialization ... ok syncing data to disk ... ok update-alternatives: using /usr/share/postgresql/14/man/man1/postmaster.1.gz to provide /usr/share/man/man1/postmaster.1.gz (postmaster.1.gz) in auto mode invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up openssh-client (1:8.9p1-3ubuntu0.7) ... update-alternatives: using /usr/bin/ssh to provide /usr/bin/rsh (rsh) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/rsh.1.gz because associated file /usr/share/man/man1/ssh.1.gz (of link group rsh) doesn't exist update-alternatives: using /usr/bin/slogin to provide /usr/bin/rlogin (rlogin) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/rlogin.1.gz because associated file /usr/share/man/man1/slogin.1.gz (of link group rlogin) doesn't exist update-alternatives: using /usr/bin/scp to provide /usr/bin/rcp (rcp) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/rcp.1.gz because associated file /usr/share/man/man1/scp.1.gz (of link group rcp) doesn't exist Setting up erlang-os-mon (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up erlang-eldap (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up python3-dev (3.10.6-1~22.04) ... Setting up erlang-ftp (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up postgresql (14+238) ... Setting up openssh-sftp-server (1:8.9p1-3ubuntu0.7) ... Setting up openssh-server (1:8.9p1-3ubuntu0.7) ... Creating config file /etc/ssh/sshd_config with new version Creating SSH2 RSA key; this may take some time ... 3072 SHA256:DIbT39PbGWwQS1q9tQxP06zXBqMh+P+zy3vvVtskQDI root@81cc18156573 (RSA) Creating SSH2 ECDSA key; this may take some time ... 256 SHA256:DCcV7UZ0+z936+I5jfObGLDU7nLpMNdpPl9vP1nk02I root@81cc18156573 (ECDSA) Creating SSH2 ED25519 key; this may take some time ... 256 SHA256:98CQ5qAJv3xW87zjjIC8KoeF0O37ZE15I9DHVv9VV9A root@81cc18156573 (ED25519) invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up erlang-inets (1:24.2.1+dfsg-1ubuntu0.1) ... Setting up rabbitmq-server (3.9.13-1ubuntu0.22.04.2) ... Adding group `rabbitmq' (GID 106) ... Done. Adding system user `rabbitmq' (UID 104) ... Adding new user `rabbitmq' (UID 104) with group `rabbitmq' ... Not creating home directory `/var/lib/rabbitmq'. invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Setting up ssh (1:8.9p1-3ubuntu0.7) ... Processing triggers for libc-bin (2.35-0ubuntu3.6) ... ./test_aiida.sh: line 42: warning: setlocale: LC_ALL: cannot change locale (en_US.UTF-8) /bin/bash: warning: setlocale: LC_ALL: cannot change locale (en_US.UTF-8) Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Adding user `ubuntu' ... Adding new group `ubuntu' (1000) ... Adding new user `ubuntu' (1000) with group `ubuntu' ... Creating home directory `/home/ubuntu' ... Copying files from `/etc/skel' ... ========== Installing AiiDA-CP2K plugin ========== Processing /opt/aiida-cp2k Installing build dependencies: started Installing build dependencies: finished with status 'done' Getting requirements to build wheel: started Getting requirements to build wheel: finished with status 'done' Preparing metadata (pyproject.toml): started Preparing metadata (pyproject.toml): finished with status 'done' Collecting ruamel.yaml>=0.16.5 Downloading ruamel.yaml-0.18.6-py3-none-any.whl (117 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 117.8/117.8 KB 294.2 kB/s eta 0:00:00 Collecting cp2k-output-tools Downloading cp2k_output_tools-0.5.0-py3-none-any.whl (22 kB) Collecting aiida-gaussian-datatypes Downloading aiida_gaussian_datatypes-0.5.1-py3-none-any.whl (25 kB) Collecting aiida-core<3.0.0,>=2.0.0 Downloading aiida_core-2.5.1-py3-none-any.whl (1.3 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.3/1.3 MB 8.6 MB/s eta 0:00:00 Collecting ase Downloading ase-3.22.1-py3-none-any.whl (2.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2.2/2.2 MB 35.1 MB/s eta 0:00:00 Collecting pytest~=6.0 Downloading pytest-6.2.5-py3-none-any.whl (280 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 280.7/280.7 KB 44.1 MB/s eta 0:00:00 Collecting bumpver==2022.1119 Downloading bumpver-2022.1119-py2.py3-none-any.whl (56 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 56.9/56.9 KB 11.5 MB/s eta 0:00:00 Collecting pgtest~=1.3 Downloading pgtest-1.3.2-py2.py3-none-any.whl (9.1 kB) Collecting pytest-cov~=2.11.1 Downloading pytest_cov-2.11.1-py2.py3-none-any.whl (20 kB) Collecting pre-commit~=3.6 Downloading pre_commit-3.7.0-py2.py3-none-any.whl (204 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 204.2/204.2 KB 15.3 MB/s eta 0:00:00 Collecting coverage Downloading coverage-7.5.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (237 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 237.5/237.5 KB 42.6 MB/s eta 0:00:00 Requirement already satisfied: colorama>=0.4 in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (0.4.4) Collecting toml Downloading toml-0.10.2-py2.py3-none-any.whl (16 kB) Collecting pathlib2 Downloading pathlib2-2.3.7.post1-py2.py3-none-any.whl (18 kB) Collecting lexid Downloading lexid-2021.1006-py2.py3-none-any.whl (7.6 kB) Requirement already satisfied: setuptools>=45.0.0 in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (59.6.0) Requirement already satisfied: click in /usr/lib/python3/dist-packages (from bumpver==2022.1119->aiida-cp2k==2.1.0b1) (8.0.3) Collecting disk-objectstore~=1.0 Downloading disk_objectstore-1.1.0-py3-none-any.whl (70 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 70.3/70.3 KB 10.4 MB/s eta 0:00:00 Collecting numpy~=1.21 Downloading numpy-1.26.4-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (18.2 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 18.2/18.2 MB 47.9 MB/s eta 0:00:00 Collecting pyyaml~=6.0 Downloading PyYAML-6.0.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (705 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 705.5/705.5 KB 72.0 MB/s eta 0:00:00 Collecting tabulate~=0.8.5 Downloading tabulate-0.8.10-py3-none-any.whl (29 kB) Collecting alembic~=1.2 Downloading alembic-1.13.1-py3-none-any.whl (233 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 233.4/233.4 KB 43.0 MB/s eta 0:00:00 Collecting requests~=2.0 Downloading requests-2.31.0-py3-none-any.whl (62 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 62.6/62.6 KB 12.8 MB/s eta 0:00:00 Collecting docstring-parser Downloading docstring_parser-0.16-py3-none-any.whl (36 kB) Collecting ipython>=7 Downloading ipython-8.23.0-py3-none-any.whl (814 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 814.2/814.2 KB 69.7 MB/s eta 0:00:00 Collecting circus~=0.18.0 Downloading circus-0.18.0-py3-none-any.whl (200 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 200.6/200.6 KB 38.4 MB/s eta 0:00:00 Collecting sqlalchemy~=2.0 Downloading SQLAlchemy-2.0.29-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.1 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 3.1/3.1 MB 127.9 MB/s eta 0:00:00 Collecting wrapt~=1.11 Downloading wrapt-1.16.0-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (80 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 80.3/80.3 KB 18.5 MB/s eta 0:00:00 Collecting pydantic~=2.4 Downloading pydantic-2.7.1-py3-none-any.whl (409 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 409.3/409.3 KB 52.9 MB/s eta 0:00:00 Collecting pytz~=2021.1 Downloading pytz-2021.3-py2.py3-none-any.whl (503 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 503.5/503.5 KB 45.6 MB/s eta 0:00:00 Collecting kiwipy[rmq]~=0.7.7 Downloading kiwipy-0.7.8-py3-none-any.whl (29 kB) Collecting importlib-metadata~=6.0 Downloading importlib_metadata-6.11.0-py3-none-any.whl (23 kB) Collecting jedi<0.19 Downloading jedi-0.18.2-py2.py3-none-any.whl (1.6 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 1.6/1.6 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psutil~=5.6 Downloading psutil-5.9.8-cp36-abi3-manylinux_2_12_x86_64.manylinux2010_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (288 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 288.2/288.2 KB 44.8 MB/s eta 0:00:00 Collecting click Downloading click-8.1.7-py3-none-any.whl (97 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 97.9/97.9 KB 22.2 MB/s eta 0:00:00 Collecting aio-pika~=6.6 Downloading aio_pika-6.8.2-py3-none-any.whl (42 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 42.3/42.3 KB 9.6 MB/s eta 0:00:00 Collecting graphviz~=0.19 Downloading graphviz-0.20.3-py3-none-any.whl (47 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 47.1/47.1 KB 10.6 MB/s eta 0:00:00 Collecting plumpy~=0.21.6 Downloading plumpy-0.21.10-py3-none-any.whl (74 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 74.4/74.4 KB 18.1 MB/s eta 0:00:00 Collecting psycopg2-binary~=2.8 Downloading psycopg2_binary-2.9.9-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.0 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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sha256=4bd25b9449688af5b0c416d4027622e56d3c77215b62f0b4d0680bdd9d7e0732 Stored in directory: /root/.cache/pip/wheels/05/d5/be/0041e03d4ab4bd55f731a084850a4188a8e832ea4536477fbc Successfully built aiida-cp2k pgsu Installing collected packages: wcwidth, upf_to_json, regex, pytz, pure-eval, ptyprocess, pamqp, distlib, click-spinner, asn1crypto, zipp, wrapt, urllib3, typing-extensions, transitions, traitlets, tqdm, tornado, toml, tabulate, shortuuid, scramp, ruamel.yaml.clib, pyzmq, pyyaml, python-dateutil, pyparsing, pygments, pycparser, py, psycopg2-binary, psutil, prompt-toolkit, pluggy, platformdirs, pillow, pexpect, pathlib2, parso, packaging, numpy, nodeenv, nest_asyncio, multidict, MarkupSafe, lexid, kiwisolver, iniconfig, idna, identify, greenlet, graphviz, fonttools, filelock, executing, exceptiongroup, docstring-parser, decorator, cycler, coverage, click, charset-normalizer, cfgv, certifi, bcrypt, attrs, async-generator, asttokens, archive-path, annotated-types, yarl, virtualenv, stack-data, sqlalchemy, scipy, ruamel.yaml, requests, pytest, pydantic-core, Pint, pgsu, pg8000, matplotlib-inline, Mako, jinja2, jedi, importlib-metadata, deprecation, cp2k-output-tools, contourpy, circus, cffi, bumpver, pytray, pytest-cov, pynacl, pydantic, pre-commit, pgtest, matplotlib, ipython, disk-objectstore, cryptography, alembic, aiormq, paramiko, kiwipy, cp2k-input-tools, ase, aio-pika, plumpy, aiida-core, aiida-gaussian-datatypes, aiida-cp2k Attempting uninstall: click Found existing installation: click 8.0.3 Not uninstalling click at /usr/lib/python3/dist-packages, outside environment /usr Can't uninstall 'click'. No files were found to uninstall. Successfully installed Mako-1.3.3 MarkupSafe-2.1.5 Pint-0.23 aiida-core-2.5.1 aiida-cp2k-2.1.0b1 aiida-gaussian-datatypes-0.5.1 aio-pika-6.8.1 aiormq-3.3.1 alembic-1.13.1 annotated-types-0.6.0 archive-path-0.4.2 ase-3.22.1 asn1crypto-1.5.1 asttokens-2.4.1 async-generator-1.10 attrs-23.2.0 bcrypt-4.1.2 bumpver-2022.1119 certifi-2024.2.2 cffi-1.16.0 cfgv-3.4.0 charset-normalizer-3.3.2 circus-0.18.0 click-8.1.7 click-spinner-0.1.10 contourpy-1.2.1 coverage-7.5.0 cp2k-input-tools-0.9.1 cp2k-output-tools-0.5.0 cryptography-42.0.5 cycler-0.12.1 decorator-5.1.1 deprecation-2.1.0 disk-objectstore-1.1.0 distlib-0.3.8 docstring-parser-0.16 exceptiongroup-1.2.1 executing-2.0.1 filelock-3.13.4 fonttools-4.51.0 graphviz-0.20.3 greenlet-3.0.3 identify-2.5.36 idna-3.7 importlib-metadata-6.11.0 iniconfig-2.0.0 ipython-8.23.0 jedi-0.18.2 jinja2-3.1.3 kiwipy-0.7.8 kiwisolver-1.4.5 lexid-2021.1006 matplotlib-3.8.4 matplotlib-inline-0.1.7 multidict-6.0.5 nest_asyncio-1.6.0 nodeenv-1.8.0 numpy-1.26.4 packaging-24.0 pamqp-2.3.0 paramiko-2.12.0 parso-0.8.4 pathlib2-2.3.7.post1 pexpect-4.9.0 pg8000-1.31.1 pgsu-0.2.4 pgtest-1.3.2 pillow-10.3.0 platformdirs-4.2.1 pluggy-1.5.0 plumpy-0.21.10 pre-commit-3.7.0 prompt-toolkit-3.0.43 psutil-5.9.8 psycopg2-binary-2.9.9 ptyprocess-0.7.0 pure-eval-0.2.2 py-1.11.0 pycparser-2.22 pydantic-2.7.1 pydantic-core-2.18.2 pygments-2.17.2 pynacl-1.5.0 pyparsing-3.1.2 pytest-6.2.5 pytest-cov-2.11.1 python-dateutil-2.9.0.post0 pytray-0.3.4 pytz-2021.3 pyyaml-6.0.1 pyzmq-26.0.2 regex-2021.11.10 requests-2.31.0 ruamel.yaml-0.18.6 ruamel.yaml.clib-0.2.8 scipy-1.13.0 scramp-1.4.5 shortuuid-1.0.13 sqlalchemy-2.0.29 stack-data-0.6.3 tabulate-0.8.10 toml-0.10.2 tornado-6.4 tqdm-4.66.2 traitlets-5.14.3 transitions-0.9.0 typing-extensions-4.11.0 upf_to_json-0.9.5 urllib3-2.2.1 virtualenv-20.26.0 wcwidth-0.2.13 wrapt-1.16.0 yarl-1.9.4 zipp-3.18.1 WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv ========== Configuring AiiDA ========== * Starting RabbitMQ Messaging Server rabbitmq-server ...done. * Starting PostgreSQL 14 database server ...done. ========== Running AiiDA-CP2K Tests ========== ============================= test session starts ============================== platform linux -- Python 3.10.12, pytest-6.2.5, py-1.11.0, pluggy-1.5.0 rootdir: /opt/aiida-cp2k, configfile: pyproject.toml plugins: cov-2.11.1 collected 55 items examples/gaussian_datatypes/example_automatic.py E [ 1%] examples/gaussian_datatypes/example_explicit.py E [ 3%] examples/single_calculations/example_bands.py E [ 5%] examples/single_calculations/example_dft.py E [ 7%] examples/single_calculations/example_dft_atomic_kinds.py E [ 9%] examples/single_calculations/example_failure.py E [ 10%] examples/single_calculations/example_geopt.py E [ 12%] examples/single_calculations/example_max_error.py E [ 14%] examples/single_calculations/example_mm.py E [ 16%] examples/single_calculations/example_mm_md.py E [ 18%] examples/single_calculations/example_multiple_force_eval.py E [ 20%] examples/single_calculations/example_no_struct.py E [ 21%] examples/single_calculations/example_precision.py E [ 23%] examples/single_calculations/example_restart.py E [ 25%] examples/single_calculations/example_structure_through_file.py E [ 27%] examples/workchains/example_base_energy_restart.py E [ 29%] examples/workchains/example_base_failed_restart.py E [ 30%] examples/workchains/example_base_geoopt_restart.py E [ 32%] examples/workchains/example_base_md_reftraj_restart.py E [ 34%] examples/workchains/example_base_md_restart.py E [ 36%] test/test_datatype_helpers.py .... [ 43%] test/test_gaussian_datatypes.py EEEEEEEE [ 58%] test/test_input_generator.py ......... [ 74%] test/test_parser.py ............. [ 98%] test/test_xyz.py . [100%] ==================================== ERRORS ==================================== ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7f401f1a7a30> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ------------------------------ Captured log setup ------------------------------ DEBUG pgsu:__init__.py:141 Trying to connect via "psycopg2"... ________________________ ERROR at setup of example_gdt _________________________ aiida_local_code_factory = .get_code at 0x7f401d5cf2e0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________________ ERROR at setup of example_bands ________________________ aiida_local_code_factory = .get_code at 0x7f401d1f4310> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7f401d5eb400> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError __________________ ERROR at setup of example_dft_atomic_kinds __________________ aiida_local_code_factory = .get_code at 0x7f401cc3de10> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of example_failure _______________________ aiida_local_code_factory = .get_code at 0x7f401ca83010> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________________ ERROR at setup of example_geopt ________________________ aiida_local_code_factory = .get_code at 0x7f401cc3dab0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_dft _________________________ aiida_local_code_factory = .get_code at 0x7f401ca80670> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7f401c96beb0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________________ ERROR at setup of example_mm _________________________ aiida_local_code_factory = .get_code at 0x7f401cc3cd30> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________ ERROR at setup of example_multiple_force_eval _________________ aiida_local_code_factory = .get_code at 0x7f401d5cde10> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of example_no_struct ______________________ aiida_local_code_factory = .get_code at 0x7f401c889510> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of example_precision ______________________ aiida_local_code_factory = .get_code at 0x7f401c6053f0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of example_restart _______________________ aiida_local_code_factory = .get_code at 0x7f401c606830> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _______________ ERROR at setup of example_structure_through_file _______________ aiida_local_code_factory = .get_code at 0x7f401c448e50> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f401c44a290> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f401c7fd090> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f401c88a3b0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f401c448940> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ________________________ ERROR at setup of example_base ________________________ aiida_local_code_factory = .get_code at 0x7f401c104ca0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ______________________ ERROR at setup of test_validation _______________________ aiida_local_code_factory = .get_code at 0x7f401c2b41f0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_validation_fail ____________________ aiida_local_code_factory = .get_code at 0x7f401b621fc0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________ ERROR at setup of test_validation_unused[multiple_o] _____________ aiida_local_code_factory = .get_code at 0x7f401bfa15a0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _________________ ERROR at setup of test_validation_mfe_noauto _________________ aiida_local_code_factory = .get_code at 0x7f401bfa2290> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_validation_mfe _____________________ aiida_local_code_factory = .get_code at 0x7f401bfa2050> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError _____________________ ERROR at setup of test_without_kinds _____________________ aiida_local_code_factory = .get_code at 0x7f401c01e8c0> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError ____________________ ERROR at setup of test_multiple_kinds _____________________ aiida_local_code_factory = .get_code at 0x7f401b4b1480> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError __________________ ERROR at setup of test_multiple_kinds_auto __________________ aiida_local_code_factory = .get_code at 0x7f401b18c700> @pytest.fixture(scope="function") def cp2k_code(aiida_local_code_factory): > return aiida_local_code_factory( entry_point="cp2k", executable="/opt/conda/envs/cp2k/bin/cp2k.psmp", prepend_text='eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n', ) conftest.py:10: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ entry_point = 'cp2k', executable = '/opt/conda/envs/cp2k/bin/cp2k.psmp' computer = label = '/opt/conda/envs/cp2k/bin/cp2k.psmp' kwargs = {'prepend_text': 'eval "$(command conda shell.bash hook 2> /dev/null)"\nconda activate cp2k\n'} exceptions = InstalledCode = QueryBuilder = builder = QueryBuilder(path=[{'entity_type': 'computer', 'orm_base': 'computer', 'tag': 'computer', 'joining_keyword': None, 'jo...er': [], 'InstalledCode_1': [], 'computer--InstalledCode_1': []}, order_by=[], limit=None, offset=None, distinct=False) code = None, executable_path = None def get_code(entry_point, executable, computer=aiida_localhost, label=None, **kwargs): """Get local code. Sets up code for given entry point on given computer. :param entry_point: Entry point of calculation plugin :param executable: name of executable; will be searched for in local system PATH. :param computer: (local) AiiDA computer :param label: Define the label of the code. By default the ``executable`` is taken. This can be useful if multiple codes need to be created in a test which require unique labels. :param kwargs: Additional keyword arguments that are passed to the code's constructor. :return: the `Code` either retrieved from the database or created if it did not yet exist. :rtype: :py:class:`~aiida.orm.Code` """ from aiida.common import exceptions from aiida.orm import InstalledCode, QueryBuilder if label is None: label = executable builder = QueryBuilder().append(Computer, filters={'uuid': computer.uuid}, tag='computer') builder.append( InstalledCode, filters={'label': label, 'attributes.input_plugin': entry_point}, with_computer='computer' ) try: code = builder.one()[0] except (exceptions.MultipleObjectsError, exceptions.NotExistent): code = None else: return code executable_path = shutil.which(executable) if not executable_path: > raise ValueError(f'The executable "{executable}" was not found in the $PATH.') E ValueError: The executable "/opt/conda/envs/cp2k/bin/cp2k.psmp" was not found in the $PATH. /usr/local/lib/python3.10/dist-packages/aiida/manage/tests/pytest_fixtures.py:463: ValueError =============================== warnings summary =============================== ../../usr/local/lib/python3.10/dist-packages/aiida/manage/configuration/settings.py:59 /usr/local/lib/python3.10/dist-packages/aiida/manage/configuration/settings.py:59: UserWarning: Creating AiiDA configuration folder `/home/ubuntu/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') examples/gaussian_datatypes/example_automatic.py::example_gdt /usr/local/lib/python3.10/dist-packages/aiida/manage/configuration/settings.py:59: UserWarning: Creating AiiDA configuration folder `/tmp/pytest-of-ubuntu/pytest-0/config0/.aiida`. warnings.warn(f'Creating AiiDA configuration folder `{path}`.') test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] /usr/local/lib/python3.10/dist-packages/aiida/storage/psql_dos/orm/querybuilder/main.py:139: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation.) result = build.query.count() test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges0] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges1] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges2] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] test/test_datatype_helpers.py::test_merge_trajectory_data[step_ranges3] /usr/local/lib/python3.10/dist-packages/aiida/storage/psql_dos/orm/utils.py:83: SAWarning: Object of type not in session, add operation along 'DbUser.dbnodes' will not proceed (This warning originated from the Session 'autoflush' process, which was invoked automatically in response to a user-initiated operation.) return getattr(self._model, item) ../../usr/local/lib/python3.10/dist-packages/_pytest/cacheprovider.py:428 /usr/local/lib/python3.10/dist-packages/_pytest/cacheprovider.py:428: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/nodeids config.cache.set("cache/nodeids", sorted(self.cached_nodeids)) ../../usr/local/lib/python3.10/dist-packages/_pytest/cacheprovider.py:382 /usr/local/lib/python3.10/dist-packages/_pytest/cacheprovider.py:382: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/lastfailed config.cache.set("cache/lastfailed", self.lastfailed) ../../usr/local/lib/python3.10/dist-packages/_pytest/stepwise.py:49 /usr/local/lib/python3.10/dist-packages/_pytest/stepwise.py:49: PytestCacheWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/stepwise session.config.cache.set(STEPWISE_CACHE_DIR, []) -- Docs: https://docs.pytest.org/en/stable/warnings.html =========================== short test summary info ============================ ERROR examples/gaussian_datatypes/example_automatic.py::example_gdt - ValueEr... ERROR examples/gaussian_datatypes/example_explicit.py::example_gdt - ValueErr... ERROR examples/single_calculations/example_bands.py::example_bands - ValueErr... ERROR examples/single_calculations/example_dft.py::example_dft - ValueError: ... ERROR examples/single_calculations/example_dft_atomic_kinds.py::example_dft_atomic_kinds ERROR examples/single_calculations/example_failure.py::example_failure - Valu... ERROR examples/single_calculations/example_geopt.py::example_geopt - ValueErr... ERROR examples/single_calculations/example_max_error.py::example_dft - ValueE... ERROR examples/single_calculations/example_mm.py::example_mm - ValueError: Th... ERROR examples/single_calculations/example_mm_md.py::example_mm - ValueError:... ERROR examples/single_calculations/example_multiple_force_eval.py::example_multiple_force_eval ERROR examples/single_calculations/example_no_struct.py::example_no_struct - ... ERROR examples/single_calculations/example_precision.py::example_precision - ... ERROR examples/single_calculations/example_restart.py::example_restart - Valu... ERROR examples/single_calculations/example_structure_through_file.py::example_structure_through_file ERROR examples/workchains/example_base_energy_restart.py::example_base - Valu... ERROR examples/workchains/example_base_failed_restart.py::example_base - Valu... ERROR examples/workchains/example_base_geoopt_restart.py::example_base - Valu... ERROR examples/workchains/example_base_md_reftraj_restart.py::example_base - ... ERROR examples/workchains/example_base_md_restart.py::example_base - ValueErr... ERROR test/test_gaussian_datatypes.py::test_validation - ValueError: The exec... ERROR test/test_gaussian_datatypes.py::test_validation_fail - ValueError: The... ERROR test/test_gaussian_datatypes.py::test_validation_unused[multiple_o] - V... ERROR test/test_gaussian_datatypes.py::test_validation_mfe_noauto - ValueErro... ERROR test/test_gaussian_datatypes.py::test_validation_mfe - ValueError: The ... ERROR test/test_gaussian_datatypes.py::test_without_kinds - ValueError: The e... ERROR test/test_gaussian_datatypes.py::test_multiple_kinds - ValueError: The ... ERROR test/test_gaussian_datatypes.py::test_multiple_kinds_auto - ValueError:... ================= 27 passed, 21 warnings, 28 errors in 16.79s ================== Summary: Something is wrong with aiida-cp2k commit 400fa3d. Status: FAILED Removing intermediate container 81cc18156573 ---> 3d03364c6479 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6fab38f40370 Removing intermediate container 6fab38f40370 ---> 8e03f15b61aa Step 41/41 : ENTRYPOINT [] ---> Running in fc4d457eab1a Removing intermediate container fc4d457eab1a ---> 43afa6f41183 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 43afa6f41183 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-aiida:master Pushing new image... done. #################### Running Image cp2k-aiida #################### EndDate: 2024-04-26 06:58:01+00:00