meta_info/nomad_meta_info/exciting.nomadmetainfo.json

@@ -1008,7 +1008,7 @@
       "repeats": true,
       "shape": [],
       "superNames": [
-        "section_system"
+        "x_exciting_section_atoms_group"
       ]
     }, {
       "description": "muffin-tin radius",
@@ -1017,7 +1017,7 @@
       "repeats": true,
       "shape": [],
       "superNames": [
-        "section_system"
+        "x_exciting_section_atoms_group"
       ],
       "units": "m"
     }, {

meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json

@@ -7,6 +7,15 @@
       "relativePath": "meta_types.nomadmetainfo.json"
     }],
   "metaInfos": [
+    {
+      "description": "Extra SCF without electronic history at the end of relaxation. Triggered in magnetic simulations when relax converges to non-magnetic solution",
+      "name": "x_qe_extra_SCF",
+      "dtypeStr": "b",
+      "shape": [],
+      "superNames": [
+        "section_single_configuration_calculation"
+      ]
+    },
     {
       "description": "Name of program from Quantum Espresso suite",
       "name": "x_qe_program_name",

meta_info/nomad_meta_info/vasp.nomadmetainfo.json

@@ -79,5 +79,38 @@
       "superNames": [
         "x_vasp_incar_param"
       ]
-    }]
+    }, {
+      "description": "Boolean array to eiter allow or forbid coordinate modifications during relaxation",
+      "dtypeStr": "b",
+      "name": "x_vasp_selective_dynamics",
+      "shape": ["number_of_atoms", 3],
+      "superNames": [
+        "section_system"
+      ]
+    },  {
+      "description": "Rows of 5 elements. First the weight (symmetry degeneration), then the four corner points of each tetrahedron.",
+      "dtypeStr": "i",
+      "name": "x_vasp_tetrahedrons_list",
+      "shape": ["N", 5],
+      "superNames": [
+        "x_vasp_incar_param"
+      ]
+    }, {
+      "description": "Volume weight of a single tetrahedron (all tetra's must have the same volume)",
+      "dtypeStr": "f",
+      "name": "x_vasp_tetrahedron_volume",
+      "shape": [1],
+      "superNames": [
+        "x_vasp_incar_param"
+      ]
+    }, {
+      "description": "Nose thermostat output",
+      "dtypeStr": "f",
+      "name": "x_vasp_nose_thermostat",
+      "shape": [4],
+      "superNames": [
+        "x_vasp_incar_param"
+      ]
+    }
+  ]
 }