diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json index 6393744870c9f19c04a62348069f84be98b7e9de..9ebc22819d0b4668214fa0ebfdb9fcef795cd1a9 100644 --- a/meta_info/nomad_meta_info/public.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json @@ -1914,6 +1914,14 @@ "superNames": [ "section_method_atom_kind" ] + }, { + "description": "Number of explicit electrons (often called valence).", + "dtypeStr": "f", + "name": "method_atom_kind_explicit_electrons", + "shape": [], + "superNames": [ + "section_method_atom_kind" + ] }, { "description": "String used to identify the atoms of this kind. This should correspond to the atom_labels of the configuration. It is possible for one atom kind to have multiple labels (in order to allow two atoms of the same kind to have two differently defined sets of atom-centered basis functions or two different pseudo-potentials). Atom kind is typically the symbol of the atomic species but it can be also a ghost or pseudo-atom.", "dtypeStr": "C", @@ -1923,6 +1931,23 @@ "superNames": [ "section_method_atom_kind" ] + }, { + "description": "Mass of the kind of this kind of atoms.", + "dtypeStr": "f", + "name": "method_atom_kind_mass", + "shape": [], + "superNames": [ + "section_method_atom_kind" + ], + "units": "u" + }, { + "description": "Name identifying the pseudopotential used.", + "dtypeStr": "C", + "name": "method_atom_kind_pseudopotential_name", + "shape": [], + "superNames": [ + "section_method_atom_kind" + ] }, { "description": "URL used to reference an externally stored section_method. The kind of relationship between the present and the referenced section_method is specified by method_to_method_kind.", "dtypeStr": "C", diff --git a/meta_info/nomad_meta_info/vasp.nomadmetainfo.json b/meta_info/nomad_meta_info/vasp.nomadmetainfo.json index f7f5dbb73d8a90602aad57d8d4f560f4c8041292..c87f57b8e6aeba496c432b7e08d1863b10c72d95 100644 --- a/meta_info/nomad_meta_info/vasp.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/vasp.nomadmetainfo.json @@ -22,6 +22,19 @@ "superNames": [ "program_info" ] + }, { + "description": "reference to the atom kinds of each atom", + "dtypeStr": "r", + "name": "x_vasp_atom_kind_refs", + "referencedSections": [ + "section_method_atom_kind" + ], + "shape": [ + "number_of_atoms" + ], + "superNames": [ + "section_method" + ] }, { "description": "algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS) | Conjugate | All | Damped | Subrot | Eigenval | None | Nothing | Exact | Diag. Value stored in incar.", "dtypeStr": "C",