convert_ezga_soda_xyz_fixed_flags

soda_analyzer.convert_ezga_soda_xyz_fixed_flags(atoms_or_images, output_format='soda', copy=True, strict=True)

Convert native EZGA fixed columns and SODA fixed-atom tags.

Parameters:

  • atoms_or_images (ase.Atoms or sequence of ase.Atoms) – One structure or a sequence of structures to convert.

  • output_format (str, optional) – Destination convention: soda or the native workflow name (native_nebscape or native_ezga, respectively). Default: 'soda'.

  • copy (bool, optional) – Copy each structure before modifying tags and constraints; false modifies the supplied objects. Default: True.

  • strict (bool, optional) – Reject unsupported or inconsistent input rather than accepting a partial conversion. Default: True.

Returns:

ase.Atoms or list of ase.Atoms – Converted structures with matching fixed-atom flags and ASE constraints.

Notes

EZGA/SAGE native XYZ uses a fixed property column with 1 meaning fixed. SODA XYZ uses ASE tags with tag=1 meaning fixed. Unlike the NEBScape converter, this helper does not flip the fixed/mobile meaning.