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View All on GitHubAiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
AI Summary: The AiiDA plugin for CRYSTAL is encountering a `TypeError` when parsing phonon trajectory data due to an unhashable list in the `phonons` dictionary within the parser's stdout. The task involves debugging the `aiida_crystal_dft/parsers/cry_pycrystal.py` file, specifically lines 125, 137, and 171, to identify why the `phonons['modes']` key is returning a list instead of a hashable type (likely a dictionary or tuple). This likely stems from an issue in how non-Gamma phonons are handled within the CRYSTAL output parsing logic.
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University