Skip to content

Trajectory error due to non-Gamma phonons #74

@blokhin

Description

@blokhin
File "/data/.../app/.venv/lib/python3.12/site-packages/aiida/orm/nodes/data/array/trajectory.py", line 202, in set_structurelist
 |     raise ValueError('Symbol lists have to be the same for all of the supplied structures')
 | ValueError: Symbol lists have to be the same for all of the supplied structures
 | 
 | During handling of the above exception, another exception occurred:
 | 
 | Traceback (most recent call last):
 |   File "/data/.../app/.venv/lib/python3.12/site-packages/plumpy/process_states.py", line 228, in execute
 |     result = self.run_fn(*self.args, **self.kwargs)
 |              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 |   File "/data/.../app/.venv/lib/python3.12/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 710, in parse
 |     exit_code_retrieved = self.parse_retrieved_output(retrieved_temporary_folder)
 |                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 |   File "/data/.../app/.venv/lib/python3.12/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 817, in parse_retrieved_output
 |     exit_code = parser.parse(**parse_kwargs)
 |                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 |   File "/data/.../app/.venv/lib/python3.12/site-packages/aiida_crystal_dft/parsers/cry_pycrystal.py", line 125, in parse
 |     self.add_node(self._linkname_trajectory, f, self.parse_out_trajectory)
 |   File "/data/.../app/.venv/lib/python3.12/site-packages/aiida_crystal_dft/parsers/cry_pycrystal.py", line 137, in add_node
 |     parse_result = callback(f)
 |                    ^^^^^^^^^^^
 |   File "/data/.../app/.venv/lib/python3.12/site-packages/aiida_crystal_dft/parsers/cry_pycrystal.py", line 171, in parse_out_trajectory
 |     bz_points = self.stdout_parser.info['phonons'].get(['modes'], {})
 |                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 | TypeError: unhashable type: 'list'

Metadata

Metadata

Assignees

No one assigned

    Labels

    bugSomething isn't workinghelp wantedExtra attention is needed

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions