StartDate: 2019-10-17 11:02:36+00:00 CpuId: 16x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 CommitTime: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitSubject: bug fix in RPA RSE Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-aiida... success :-) #################### Running Image cp2k-aiida #################### ========== Fetching Git Commit ========== CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6 CommitTime: 2019-10-16 23:27:17 +0200 CommitAuthor: rybkinjr CommitSubject: bug fix in RPA RSE ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing AiiDA-CP2K plugin ========== Already up to date. Processing /opt/aiida-cp2k Requirement already satisfied: aiida-core>=1.0.0b5 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: ase==3.17.0 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: pre-commit==1.16.1 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: prospector==1.1.6.2 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: yapf==0.27.0 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: pylint==1.9.4 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: pytest==4.4.1 in /usr/local/lib/python2.7/dist-packages (from aiida-cp2k==1.0.0b3) Requirement already satisfied: python-dateutil==2.8.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: reentry>=1.3.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: mock==2.0.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: django==1.11.20 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: graphviz==0.10.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: psycopg2-binary==2.8 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: wrapt==1.11.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: paramiko==2.6.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: tabulate==0.8.3 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: typing==3.6.6; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: circus==0.15.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: ipython<6.0,>=4.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: singledispatch>=3.4.0.3; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: six==1.12.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pika==1.0.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: tzlocal==1.5.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: aldjemy==0.9.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: SQLAlchemy-Utils==0.33.11 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: uritools==2.2.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: click==7.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: kiwipy[rmq]==0.5.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: enum34==1.1.6; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: ete3==3.1.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: SQLAlchemy==1.3.3 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: psutil==5.5.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: simplejson==3.16.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: tornado<5.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: PyYAML==3.13 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: plumpy==0.14.2 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: alembic==1.0.7 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: numpy==1.16.4 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: click-config-file==0.5.0 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: passlib==1.7.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: click-completion==0.5.1 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pyblake2==1.1.2; python_version < "3.6" in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pytz==2018.9 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: click-spinner==0.1.8 in /usr/local/lib/python2.7/dist-packages (from aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: scipy in /usr/local/lib/python2.7/dist-packages (from ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: flask in /usr/local/lib/python2.7/dist-packages (from ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: matplotlib in /usr/local/lib/python2.7/dist-packages (from ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: aspy.yaml in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: virtualenv>=15.2 in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: importlib-resources; python_version < "3.7" in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: toml in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: cfgv>=1.4.0 in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: futures; python_version < "3.2" in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: identify>=1.0.0 in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: nodeenv>=0.11.1 in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: importlib-metadata in /usr/local/lib/python2.7/dist-packages (from pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: pylint-plugin-utils>=0.2.6 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pylint-flask==0.5 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pep8-naming<=0.4.1,>=0.3.3 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pydocstyle>=2.0.0 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pycodestyle<=2.4.0,>=2.0.0 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: mccabe>=0.5.0 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: requirements-detector>=0.6 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pyflakes<2.0.0,>=0.8.1 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pylint-celery==0.3 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: pylint-django<0.9 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: setoptconf>=0.2.0 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: dodgy>=0.1.9 in /usr/local/lib/python2.7/dist-packages (from prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: isort>=4.2.5 in /usr/local/lib/python2.7/dist-packages (from pylint==1.9.4->aiida-cp2k==1.0.0b3) Requirement already satisfied: astroid<2.0,>=1.6 in /usr/local/lib/python2.7/dist-packages (from pylint==1.9.4->aiida-cp2k==1.0.0b3) Requirement already satisfied: configparser; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from pylint==1.9.4->aiida-cp2k==1.0.0b3) Requirement already satisfied: backports.functools-lru-cache; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from pylint==1.9.4->aiida-cp2k==1.0.0b3) Requirement already satisfied: funcsigs>=1.0; python_version < "3.0" in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: pluggy>=0.9 in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: setuptools in /usr/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: py>=1.5.0 in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: pathlib2>=2.2.0; python_version < "3.6" in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: attrs>=17.4.0 in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: more-itertools<6.0.0,>=4.0.0; python_version <= "2.7" in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: atomicwrites>=1.0 in /usr/local/lib/python2.7/dist-packages (from pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: pbr>=0.11 in /usr/local/lib/python2.7/dist-packages (from mock==2.0.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pynacl>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.6.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: bcrypt>=3.1.3 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.6.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: cryptography>=2.5 in /usr/local/lib/python2.7/dist-packages (from paramiko==2.6.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pyzmq<17.0,>=13.1.0 in /usr/local/lib/python2.7/dist-packages (from circus==0.15.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: simplegeneric>0.8 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pickleshare in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: backports.shutil-get-terminal-size; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pexpect; sys_platform != "win32" in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: traitlets>=4.2 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pygments in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: decorator in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: prompt-toolkit<2.0.0,>=1.0.4 in /usr/local/lib/python2.7/dist-packages (from ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: ipaddress; python_version == "2.7" in /usr/local/lib/python2.7/dist-packages (from uritools==2.2.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: shortuuid in /usr/local/lib/python2.7/dist-packages (from kiwipy[rmq]==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: backports.tempfile; python_version < "3.2" in /usr/local/lib/python2.7/dist-packages (from kiwipy[rmq]==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: topika<0.3.0,>=0.2.0; extra == "rmq" in /usr/local/lib/python2.7/dist-packages (from kiwipy[rmq]==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: certifi in /usr/local/lib/python2.7/dist-packages (from tornado<5.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: backports-abc>=0.4 in /usr/local/lib/python2.7/dist-packages (from tornado<5.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: frozendict in /usr/local/lib/python2.7/dist-packages (from plumpy==0.14.2->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: python-editor>=0.3 in /usr/local/lib/python2.7/dist-packages (from alembic==1.0.7->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: Mako in /usr/local/lib/python2.7/dist-packages (from alembic==1.0.7->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: configobj>=5.0.6 in /usr/local/lib/python2.7/dist-packages (from click-config-file==0.5.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: jinja2 in /usr/local/lib/python2.7/dist-packages (from click-completion==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: shellingham in /usr/local/lib/python2.7/dist-packages (from click-completion==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: Werkzeug>=0.15 in /usr/local/lib/python2.7/dist-packages (from flask->ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: itsdangerous>=0.24 in /usr/local/lib/python2.7/dist-packages (from flask->ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: cycler>=0.10 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: subprocess32 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: kiwisolver>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: pyparsing!=2.0.4,!=2.1.2,!=2.1.6,>=2.0.1 in /usr/local/lib/python2.7/dist-packages (from matplotlib->ase==3.17.0->aiida-cp2k==1.0.0b3) Requirement already satisfied: zipp>=0.5 in /usr/local/lib/python2.7/dist-packages (from importlib-metadata->pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: contextlib2; python_version < "3" in /usr/local/lib/python2.7/dist-packages (from importlib-metadata->pre-commit==1.16.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: snowballstemmer in /usr/local/lib/python2.7/dist-packages (from pydocstyle>=2.0.0->prospector==1.1.6.2->aiida-cp2k==1.0.0b3) Requirement already satisfied: lazy-object-proxy in /usr/local/lib/python2.7/dist-packages (from astroid<2.0,>=1.6->pylint==1.9.4->aiida-cp2k==1.0.0b3) Requirement already satisfied: scandir; python_version < "3.5" in /usr/local/lib/python2.7/dist-packages (from pathlib2>=2.2.0; python_version < "3.6"->pytest==4.4.1->aiida-cp2k==1.0.0b3) Requirement already satisfied: cffi>=1.4.1 in /usr/local/lib/python2.7/dist-packages (from pynacl>=1.0.1->paramiko==2.6.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: asn1crypto>=0.21.0 in /usr/local/lib/python2.7/dist-packages (from cryptography>=2.5->paramiko==2.6.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: ptyprocess>=0.5 in /usr/local/lib/python2.7/dist-packages (from pexpect; sys_platform != "win32"->ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: ipython-genutils in /usr/local/lib/python2.7/dist-packages (from traitlets>=4.2->ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: wcwidth in /usr/local/lib/python2.7/dist-packages (from prompt-toolkit<2.0.0,>=1.0.4->ipython<6.0,>=4.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: backports.weakref in /usr/local/lib/python2.7/dist-packages (from backports.tempfile; python_version < "3.2"->kiwipy[rmq]==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: furl in /usr/local/lib/python2.7/dist-packages (from topika<0.3.0,>=0.2.0; extra == "rmq"->kiwipy[rmq]==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: MarkupSafe>=0.9.2 in /usr/local/lib/python2.7/dist-packages (from Mako->alembic==1.0.7->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: pycparser in /usr/local/lib/python2.7/dist-packages (from cffi>=1.4.1->pynacl>=1.0.1->paramiko==2.6.0->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Requirement already satisfied: orderedmultidict>=1.0.1 in /usr/local/lib/python2.7/dist-packages (from furl->topika<0.3.0,>=0.2.0; extra == "rmq"->kiwipy[rmq]==0.5.1->aiida-core>=1.0.0b5->aiida-cp2k==1.0.0b3) Building wheels for collected packages: aiida-cp2k Running setup.py bdist_wheel for aiida-cp2k: started Running setup.py bdist_wheel for aiida-cp2k: finished with status 'done' Stored in directory: /root/.cache/pip/wheels/11/e5/fd/978265bfb4d2d49f094507d7db0d16373283877dc99e63dadb Successfully built aiida-cp2k Installing collected packages: aiida-cp2k Successfully installed aiida-cp2k-1.0.0b3 ========== Configuring AiiDA ========== * Starting RabbitMQ Messaging Server rabbitmq-server ...done. * Starting PostgreSQL 10 database server ...done. CREATE ROLE CREATE DATABASE GRANT Success: created new profile `default`. Info: migrating the database. Operations to perform: Apply all migrations: auth, contenttypes, db Running migrations: Applying contenttypes.0001_initial... OK Applying contenttypes.0002_remove_content_type_name... OK Applying auth.0001_initial... OK Applying auth.0002_alter_permission_name_max_length... OK Applying auth.0003_alter_user_email_max_length... OK Applying auth.0004_alter_user_username_opts... OK Applying auth.0005_alter_user_last_login_null... OK Applying auth.0006_require_contenttypes_0002... OK Applying auth.0007_alter_validators_add_error_messages... OK Applying auth.0008_alter_user_username_max_length... OK Applying db.0001_initial... OK Applying db.0002_db_state_change... OK Applying db.0003_add_link_type... OK Applying db.0004_add_daemon_and_uuid_indices... OK Applying db.0005_add_cmtime_indices... OK Applying db.0006_delete_dbpath... OK Applying db.0007_update_linktypes... OK Applying db.0008_code_hidden_to_extra... OK Applying db.0009_base_data_plugin_type_string... OK Applying db.0010_process_type... OK Applying db.0011_delete_kombu_tables... OK Applying db.0012_drop_dblock... OK Applying db.0013_django_1_8... OK Applying db.0014_add_node_uuid_unique_constraint... OK Applying db.0015_invalidating_node_hash... OK Applying db.0016_code_sub_class_of_data... OK Applying db.0017_drop_dbcalcstate... OK Applying db.0018_django_1_11... OK Applying db.0019_migrate_builtin_calculations... OK Applying db.0020_provenance_redesign... OK Applying db.0021_dbgroup_name_to_label_type_to_type_string... OK Applying db.0022_dbgroup_type_string_change_content... OK Applying db.0023_calc_job_option_attribute_keys... OK Applying db.0024_dblog_update... OK Applying db.0025_move_data_within_node_module... OK Applying db.0026_trajectory_symbols_to_attribute... OK Applying db.0027_delete_trajectory_symbols_array... OK Applying db.0028_remove_node_prefix... OK Applying db.0029_rename_parameter_data_to_dict... OK Applying db.0030_dbnode_type_to_dbnode_node_type... OK Applying db.0031_remove_dbcomputer_enabled... OK Applying db.0032_remove_legacy_workflows... OK Applying db.0033_replace_text_field_with_json_field... OK Applying db.0034_drop_node_columns_nodeversion_public... OK Applying db.0035_simplify_user_model... OK Applying db.0036_drop_computer_transport_params... OK Applying db.0037_attributes_extras_settings_json... OK Applying db.0038_data_migration_legacy_job_calculations... OK Applying db.0039_reset_hash...Warning: Invalidating all the hashes of all the nodes. Please run verdi rehash OK Applying db.0040_data_migration_legacy_process_attributes... OK Success: database migration completed. Success: default set as default profile Starting the daemon... starting Success: Computer<1> localhost created Info: Note: before the computer can be used, it has to be configured with the command: Info: verdi computer configure local localhost Info: Configuring computer localhost for user aiida@localhost. Success: localhost successfully configured for aiida@localhost Testing computer for user... > Testing connection... > Checking that no spurious output is present... [OK] > Getting job list... `-> OK, 8 jobs found in the queue. > Creating a temporary file in the work directory... `-> Getting the remote user name... [remote username: ubuntu] [Checking/creating work directory: /home/ubuntu/aiida_run] `-> Creating the file tmp3D8mMe... `-> Checking if the file has been created... [OK] `-> Retrieving the file and checking its content... [Retrieved] [Content OK] `-> Removing the file... [Deleted successfully] Test completed (all 4 tests succeeded) Success: Code<1> cp2k@localhost created ========== Running AiiDA-CP2K Tests ========== [INFO] Initializing environment for https://github.com/python-modernize/python-modernize.git. [INFO] Installing environment for https://github.com/python-modernize/python-modernize.git. [INFO] Once installed this environment will be reused. [INFO] This may take a few minutes... python-modernize.........................................................Passed yapf.....................................................................Passed prospector...............................................................Passed ============================= test session starts ============================== platform linux2 -- Python 2.7.15+, pytest-4.4.1, py-1.8.0, pluggy-0.13.0 rootdir: /opt/aiida-cp2k collected 10 items test/test_input_generator.py ......... [ 90%] test/test_version_agreement.py . [100%] =============================== warnings summary =============================== /usr/local/lib/python2.7/dist-packages/_pytest/cacheprovider.py:126 /usr/local/lib/python2.7/dist-packages/_pytest/cacheprovider.py:126: PytestWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/stepwise self.warn("could not create cache path {path}", path=path) /usr/local/lib/python2.7/dist-packages/_pytest/cacheprovider.py:126 /usr/local/lib/python2.7/dist-packages/_pytest/cacheprovider.py:126: PytestWarning: could not create cache path /opt/aiida-cp2k/.pytest_cache/v/cache/nodeids self.warn("could not create cache path {path}", path=path) -- Docs: https://docs.pytest.org/en/latest/warnings.html ==================== 10 passed, 2 warnings in 0.07 seconds ===================== Testing CP2K ENERGY on H2O (MM) ... Submitted calculation... OK, energy has the expected value OK, callgraph file was retrived Testing CP2K ENERGY on H2O (DFT)... Submitted calculation... Testing CP2K ENERGY on H2O (DFT). Water molecule is provided through a file input... Submitted calculation... Testing CP2K GEOP_OPT on Si with different atomic kinds (DFT)... Submitted calculation... Testing CP2K ENERGY on H2O dimer (Mixed: DFT+MM)... Submitted calculation... Testing CP2K GEO_OPT on H2 (DFT)... Submitted calculation... OK, energy has the expected value OK, H-H distance has the expected value Testing CP2K ENERGY on H2 (DFT) without StructureData... submitted calculation... OK, energy has the expected value Testing CP2K restart... submitted calculation 1: OK, walltime exceeded as expected submitted calculation 2 10/17/2019 11:18:03 AM <92119> aiida.orm.nodes.process.calculation.calcjob.CalcJobNode: [REPORT] [62|Cp2kCalculation|on_except]: Traceback (most recent call last): File "/usr/local/lib/python2.7/dist-packages/plumpy/process_states.py", line 220, in execute result = self.run_fn(*self.args, **self.kwargs) File "/usr/local/lib/python2.7/dist-packages/aiida/engine/processes/calcjobs/calcjob.py", line 220, in parse exit_code = execmanager.parse_results(self, retrieved_temporary_folder) File "/usr/local/lib/python2.7/dist-packages/aiida/engine/daemon/execmanager.py", line 406, in parse_results exit_code = parser.parse(**parse_kwargs) File "/opt/aiida-cp2k/aiida_cp2k/parsers/__init__.py", line 34, in parse self._parse_stdout(out_folder) File "/opt/aiida-cp2k/aiida_cp2k/parsers/__init__.py", line 61, in _parse_stdout raise OutputParsingError("CP2K did not finish properly.") OutputParsingError: CP2K did not finish properly. Testing CP2K failure... Submitted calculation... CP2K failure correctly recognized Testing structure roundtrip precision ase->aiida->cp2k->aiida->ase... submitted calculation... OK, zeros in structure were preserved exactly OK, structure preserved with 1.0e-10 Angstrom precision OK, cell preserved with 1.0e-10 Angstrom precision 10/17/2019 11:18:18 AM <93005> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [76|Cp2kBaseWorkChain|run_calculation]: launching Cp2kCalculation<77> iteration #1 10/17/2019 11:18:30 AM <93005> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [76|Cp2kBaseWorkChain|inspect_calculation]: Cp2kCalculation<77> completed successfully 10/17/2019 11:18:30 AM <93005> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [76|Cp2kBaseWorkChain|results]: work chain completed after 1 iterations 10/17/2019 11:18:30 AM <93005> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [76|Cp2kBaseWorkChain|on_terminated]: remote folders will not be cleaned Testing CP2K ENERGY on H2O (DFT) through a workchain... Submitted calculation... All tests have passed :-) Summary: aiida-cp2k commit 68aece7 works fine. Status: OK EndDate: 2019-10-17 11:18:30+00:00