Skip to content
  • Mohamed, Fawzi Roberto (fawzi)'s avatar
    common: metadata improvements · d6628ec4
    Mohamed, Fawzi Roberto (fawzi) authored
    ## dimension types -> number_of_*
    
    atom_kind_natoms -> number_of_atom_kinds
    basis_set_atom_centered_nbasis_functions -> number_of_basis_functions_in_basis_set_atom_centered
    basis_set_atom_centered_nkinds -> number_of_kinds_in_basis_set_atom_centered
    eigenvalues_eigenvalues_number -> number_of_eigenvalues
    eigenvalues_kpoints_number -> number_of_eigenvalues_kpoints
    n_k_point_segments -> number_of_k_point_segments
    n_k_points_per_segment -> number_of_k_points_per_segment
    section_basis_nbasis_functions -> number_of_basis_functions
    atom_number -> number_of_atoms
    
    ## all meta info names should contain at least one "_"
    
    energy -> energy_value
    method -> calculation_method
    cell -> simulation_cell
    
    ## uniform handling of method related things
    
    stress_tensor
    van der Waals
    relativity
    
    ## other
    
    * links to public wiki
    * improved section_method and settings_*
    d6628ec4