aiida.tools.data.array package

Tools for manipulating array data classes.

Subpackages

• aiida.tools.data.array.kpoints package
  • Submodules
    • analyze_cell()
    • change_reference()
    • find_bravais_info()
    • get_explicit_kpoints_path()
    • get_kpoints_path()
    • _legacy_get_explicit_kpoints_path()
    • _legacy_get_kpoints_path()
    • _seekpath_get_explicit_kpoints_path()
    • _seekpath_get_kpoints_path()
    • get_explicit_kpoints_path()
    • get_kpoints_path()
    • get_explicit_kpoints_path()
    • get_kpoints_path()

Submodules

Tools to operate on TrajectoryData nodes.

aiida.tools.data.array.trajectory._get_aiida_structure_inline(trajectory, parameters)

CalcFunction to extract a aiida.orm.nodes.data.structure.StructureData from a TrajectoryData.

Parameters:

parameters – A dictionary whose key-value pairs are passed as additional kwargs to the :py:meth:TrajectoryData.get_step_structure method.