StartDate: 2019-08-23 19:02:41+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: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-aiida... success :-) #################### Running Image cp2k-aiida #################### ========== Fetching Git Commit ========== From https://github.com/cp2k/cp2k * branch master -> FETCH_HEAD 5ffd82a..f82b7a7 master -> origin/master HEAD is now at f82b7a7 copyright banner has been risen high CommitSHA: f82b7a745af0562958c234aa647964555df24d59 CommitTime: 2019-08-23 20:34:14 +0200 CommitAuthor: rybkinjr CommitSubject: copyright banner has been risen high ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing CP2K ========== ========== Installing AiiDA-CP2K plugin ========== ========== Configuring AiiDA ========== + reentry scan + ln -s usr.bin.python /home/ubuntu/.config/reentry/data/usr.bin.python2 + sudo service postgresql start * Starting PostgreSQL 10 database server ...done. + sudo -u postgres psql -d template1 -c 'CREATE USER aiida WITH PASSWORD '\''aiida_db_passwd'\'';' CREATE ROLE + sudo -u postgres psql -d template1 -c 'CREATE DATABASE aiidadb OWNER aiida;' CREATE DATABASE + sudo -u postgres psql -d template1 -c 'GRANT ALL PRIVILEGES ON DATABASE aiidadb to aiida;' GRANT + verdi setup --non-interactive --email aiida@localhost --first-name Some --last-name Body --institution XYZ --db-backend django --db-username aiida --db-password aiida_db_passwd --db-name aiidadb --db-host localhost --db-port 5432 --repository /home/ubuntu/aiida_repository --profile default 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. + verdi profile setdefault default Success: default set as default profile + mkdir -p /home/ubuntu/aiida_run + verdi computer setup --non-interactive --label localhost --hostname localhost --transport local --scheduler direct --work-dir /home/ubuntu/aiida_run 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 + verdi computer configure local localhost --non-interactive --safe-interval 0.0 Info: Configuring computer localhost for user aiida@localhost. Success: localhost successfully configured for aiida@localhost + verdi computer test localhost Testing computer for user... > Testing connection... > Checking that no spurious output is present... [OK] > Getting job list... `-> OK, 6 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 tmp3X9MeJ... `-> 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) + verdi code setup --non-interactive --label cp2k --computer localhost --remote-abs-path /usr/bin/cp2k --input-plugin cp2k Success: Code<1> cp2k@localhost created + echo 'eval "$(verdi completioncommand)"' + sudo service postgresql stop * Stopping PostgreSQL 10 database server ...done. ========== 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-0.12.0 rootdir: /opt/aiida-cp2k collected 9 items ../aiida_cp2k/tests/test_input_generator.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 ===================== 9 passed, 2 warnings in 0.06 seconds ===================== * Starting PostgreSQL 10 database server ...done. * Starting RabbitMQ Messaging Server rabbitmq-server ...done. Starting the daemon... starting 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... Computing Band Structure of Si... submitted calculation... OK, got expected kpoints set size. OK, got expected bands set size. Ok, got expected energy levels at GAMMA point. 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 08/23/2019 07:15:56 PM <49134> aiida.orm.nodes.process.calculation.calcjob.CalcJobNode: [REPORT] [50|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 216, 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 397, in parse_results exit_code = parser.parse(**parse_kwargs) File "/usr/local/lib/python2.7/dist-packages/aiida_cp2k/parsers/__init__.py", line 43, in parse self._parse_stdout(out_folder) File "/usr/local/lib/python2.7/dist-packages/aiida_cp2k/parsers/__init__.py", line 82, 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 All tests have passed :-) Summary: aiida-cp2k commit 4ae956b works fine. Status: OK EndDate: 2019-08-23 19:16:10+00:00