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    • 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
  15. 18 Jan, 2016 1 commit
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  17. 16 Jan, 2016 3 commits