Merge remote-tracking branch 'origin/master'

meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json

@@ -446,6 +446,110 @@
       "superNames": [
         "section_atomic_data_collection"
       ]
+    },
+    {
+      "name"       : "atomic_ea_by_energy_difference",
+        "description": "Electron affinity for free atom. This EA is defined as the energy difference between the neutral atom and -1 charged atom.",
+        "dtypeStr"   : "f",
+        "units"      : "",
+        "shape"      : [],
+        "shortname"  : "EA_delta",
+        "superNames" : [
+            "section_atomic_property"
+        ],
+        "units": "J"
+    },
+    {
+        "name"       : "atomic_ip_by_energy_difference",
+        "description": "Ionization potential for free atom. This IP is defined as the energy difference between the neutral atom and the +1 charged atom.",
+        "dtypeStr"   : "f",
+        "units"      : "",
+        "shape"      : [],
+        "shortname"  : "IP_delta",
+        "superNames" : [
+            "section_atomic_property"
+        ],
+        "units": "J"
+    },
+    {
+        "name"       : "atomic_ea_by_half_charged_homo",
+        "description": "Electron affinity for free atom. This EA is defined as the HOMO energy of +0.5 charged atom.",
+        "dtypeStr"   : "f",
+        "units"      : "",
+        "shape"      : [],
+        "shortname"  : "EA_half",
+        "superNames" : [
+            "section_atomic_property"
+        ],
+        "units": "J"
+    },
+    {
+        "name"       : "atomic_ip_by_half_charged_homo",
+        "description": "Ionization potential for free atom. This IP is defined as the HOMO energy of -0.5 charged atom.",
+        "dtypeStr"   : "f",
+        "units"      : "",
+        "shape"      : [],
+        "shortname"  : "IP_half",
+        "superNames" : [
+            "section_atomic_property"
+        ],
+        "units": "J"
+    },
+    {
+        "description": "Radius at which $f_{max}$ radial function is maximum for free atom.",
+        "dtypeStr": "f",
+        "name": "atomic_rf_max",
+        "shape": [],
+        "shortname": "r_f",
+        "superNames": [
+          "section_atomic_property"
+        ],
+        "units": "m"
+    },
+    {
+        "description": "The index number of s orbital. This index is used to indicate the index number of s orbital which is used in other properties",
+        "dtypeStr": "i",
+        "name": "atomic_rs_max_orbital_index",
+        "shape": [],
+        "shortname": "index_s",
+        "superNames": [
+          "section_atomic_property"
+        ],
+        "units": ""
+    },
+    {
+        "description": "The index number of p orbital. This index is used to indicate the index number of p orbital which is used in other properties",
+        "dtypeStr": "i",
+        "name": "atomic_rp_max_orbital_index",
+        "shape": [],
+        "shortname": "index_p",
+        "superNames": [
+          "section_atomic_property"
+        ],
+        "units": ""
+    },
+    {
+        "description": "The index number of d orbital. This index is used to indicate the index number of d orbital which is used in other properties",
+        "dtypeStr": "i",
+        "name": "atomic_rd_max_orbital_index",
+        "shape": [],
+        "shortname": "index_d",
+        "superNames": [
+          "section_atomic_property"
+        ],
+        "units": ""
+    },
+    {
+        "description": "The index number of f orbital. This index is used to indicate the index number of f orbital which is used in other properties",
+        "dtypeStr": "i",
+        "name": "atomic_rf_max_orbital_index",
+        "shape": [],
+        "shortname": "index_f",
+        "superNames": [
+          "section_atomic_property"
+        ],
+        "units": ""
     }
+
   ]
 }

meta_info/nomad_meta_info/public.nomadmetainfo.json

@@ -565,6 +565,15 @@
       "kindStr": "type_section",
       "name": "calculation_context",
       "superNames": []
+    }, {
+      "description": "Contains the nomad uri of a raw the data file connected to the current run. There should be an value for the main_file_uri and all ancillary files.",
+      "dtypeStr": "C",
+      "name": "calculation_file_uri",
+      "repeats": true,
+      "shape": [],
+      "superNames": [
+        "section_run"
+      ]
     }, {
       "description": "unique identifier of a calculation.",
       "dtypeStr": "C",
@@ -3588,14 +3597,6 @@
       "superNames": [
         "section_calculation_info"
       ]
-    }, {
-      "description": "Contain the references to the location of the raw the data (e.g., URI).",
-      "dtypeStr": "C",
-      "name": "source_references",
-      "shape": [],
-      "superNames": [
-        "section_run"
-      ]
     }, {
       "derived": true,
       "description": "Specifies the International Union of Crystallography (IUC) number of the 3D space group of this system.",
@@ -4171,19 +4172,19 @@
       "description": "Type of the system ",
       "dtypeStr": "C",
       "name": "system_type",
-      "shape": [],
       "repeats": false,
+      "shape": [],
       "superNames": [
         "section_system"
       ],
       "values": {
+        "1D": "systems with one periodic dimension",
+        "2D": "systems with two periodic dimensions",
         "Atom": "A single atom",
+        "Bulk": "systems with three periodic dimensions",
         "Molecule / Cluster": "A system with no periodic dimensions",
-        "1D": "systems with one periodic dimension",
         "Polymer": "systems with one periodic dimension and a minimum thickness along the other axes",
-        "2D": "systems with two periodic dimensions",
-        "Surface": "systems with two periodic dimensions and a minimum thickness along the third axis",
-        "Bulk": "systems with three periodic dimensions"
+        "Surface": "systems with two periodic dimensions and a minimum thickness along the third axis"
       }
     }, {
       "description": "Method used to calculate the thermodynamic quantities.\n\nValid values:\n\n  * harmonic",