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[jan-janssen]

[jan-janssen]

{1: {'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.05, 0.0, 0.0], [0.0, 4.05, 0.0], [0.0, 0.0, 4.05]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.025, 2.025], [2.025, 0.0, 2.025], [2.025, 2.025, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}'}}
Perqueue key:   2
Code:           /home/jovyan/quantum_espresso/python_workflow_definition/shared.py
User Arguments: {'pseudopotentials': {'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF'}, 'kpts': [3, 3, 3], 'calculation_0': 'vc-relax', 'smearing': 0.02, 'structure': '{"immutable_id": null, "last_modified": null, "elements": ["Al"], "nelements": 1, "elements_ratios": [1.0], "chemical_formula_descriptive": "Al4", "chemical_formula_reduced": "Al", "chemical_formula_hill": null, "chemical_formula_anonymous": "A", "dimension_types": [1, 1, 1], "nperiodic_dimensions": 3, "lattice_vectors": [[4.05, 0.0, 0.0], [0.0, 4.05, 0.0], [0.0, 0.0, 4.05]], "space_group_symmetry_operations_xyz": null, "space_group_symbol_hall": null, "space_group_symbol_hermann_mauguin": null, "space_group_symbol_hermann_mauguin_extended": null, "space_group_it_number": null, "cartesian_site_positions": [[0.0, 0.0, 0.0], [0.0, 2.025, 2.025], [2.025, 0.0, 2.025], [2.025, 2.025, 0.0]], "nsites": 4, "species": [{"name": "Al", "chemical_symbols": ["Al"], "concentration": [1.0], "mass": null, "original_name": null, "attached": null, "nattached": null}], "species_at_sites": ["Al", "Al", "Al", "Al"], "assemblies": null, "structure_features": []}'}
PQ Arguments:   {}
------------------------------------------------------------------------------

not implemented
Running job 3 locally.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "/srv/conda/envs/notebook/lib/python3.12/site-packages/perqueue/runner.py", line 179, in <module>
    _main()
  File "/srv/conda/envs/notebook/lib/python3.12/site-packages/perqueue/runner.py", line 160, in _main
    raise e
  File "/srv/conda/envs/notebook/lib/python3.12/site-packages/perqueue/runner.py", line 142, in _main
    code, args, func = setup_run(inp.key, inp.local_run)
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/srv/conda/envs/notebook/lib/python3.12/site-packages/perqueue/runner.py", line 113, in setup_run
    parent_args = pq.get_parent_data(key)
                  ^^^^^^^^^^^^^^^^^^^^^^^
  File "/srv/conda/envs/notebook/lib/python3.12/site-packages/perqueue/queue.py", line 360, in get_parent_data
    return coord.get_parents_data(self._backend, key)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/srv/conda/envs/notebook/lib/python3.12/site-packages/perqueue/coordinator.py", line 780, in get_parents_data
    data_dicts[p.key] = {t_port : p.data.get(s_port, None) if s_port != str(None) else next(iter(p.data.items()))[1]