adding stats

meta_info/nomad_meta_info/all.nomadmetainfo.json

@@ -73,6 +73,8 @@
       "relativePath": "phonopy.nomadmetainfo.json"
     }, {
       "relativePath": "atomic_data.nomadmetainfo.json"
+    }, {
+      "relativePath": "stats.nomadmetainfo.json"
     }],
   "metaInfos": [ ]
 }

stats.nomadmetainfo.json

+{
+  "type": "nomad_meta_info_1_0",
+  "description": "meta info describing statistics, i.e. collected info",
+  "dependencies": [ {
+      "relativePath": "common.nomadmetainfo.json"
+    }, {
+      "relativePath": "meta_types.nomadmetainfo.json"
+    }],
+  "metaInfos": [ {
+      "description": "statistics on the calculation data either of a calculation or a group of calculations. All the values here should be collectable by merging various section_stats, to build a common section_stats. Reference to the single entries should normally be avoided. Try to keep the size of this limited, the goal should be that one could cache this in memory.",
+      "kindStr": "type_section",
+      "name": "section_stats",
+      "superNames": [
+      ]
+    }, {
+      "description": "stats by atom number",
+      "kindStr": "type_section",
+      "name": "section_stats_per_atom",
+      "shape": [],
+      "superNames": [
+        "section_stats"
+      ]
+    }, {
+      "description": "atom number of an atom present in the calculations, 0 is an undefined atom X",
+      "dtypeStr": "i",
+      "name": "stats_per_atom_atom_number",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_atom"
+      ]
+    }, {
+      "description": "stats by unreduced composition",
+      "kindStr": "type_section",
+      "name": "section_stats_per_composition",
+      "shape": [],
+      "superNames": [
+        "section_stats"
+      ]
+    }, {
+      "description": "Chemical formula of the composition using chemical atom names in alphabetic order and the amount in the simulation cell if not 1.",
+      "dtypeStr": "C",
+      "name": "stats_per_composition_composition_formula",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_composition"
+      ]
+    }, {
+      "description": "number of section_single_configuration_calculation with the current composition",
+      "dtypeStr": "i64",
+      "name": "stats_per_composition_n_single_configuration_calculations",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_composition"
+      ]
+    }, {
+      "description": "stats by electronic structure value",
+      "kindStr": "type_section",
+      "name": "section_stats_per_electronic_structure_method",
+      "shape": [],
+      "superNames": [
+        "section_stats"
+      ]
+    }, {
+      "description": "value of the electronic structure method",
+      "dtypeStr": "C",
+      "name": "stats_per_electronic_structure_method_value",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_electronic_structure_method"
+      ]
+    }, {
+      "description": "unique geometry ids and related statistics",
+      "kindStr": "type_section",
+      "name": "section_stats_per_geometry",
+      "superNames": [
+        "section_stats_per_composition"
+      ]
+    }, {
+      "description": "geometry id, a checksum calculated using cell, atom position, and labels. This finds geometries that are trivially equivalent, geometries that are effectively equivalent might still have different ids.",
+      "dtypeStr": "i64",
+      "name": "stats_per_geometry_geometry_id",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_geometry"
+      ]
+    }, {
+      "description": "number of section_single_configuration_calculation that have the current geometry",
+      "dtypeStr": "i64",
+      "name": "stats_per_geometry_n_single_configuration_calculations",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_geometry"
+      ]
+    }, {
+      "description": "number of geometries (as defined by stats_per_geometry_geometry_id) with the current composition",
+      "dtypeStr": "i64",
+        "name": "stats_per_composition_n_geometries",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_composition"
+      ]
+    }, {
+      "description": "statistics per parser",
+      "kindStr": "type_section",
+      "name": "section_stats_per_parser",
+      "superNames": [
+        "section_stats"
+      ]
+    }, {
+      "description": "Parser id of the current parser",
+      "dtypeStr": "C",
+      "name": "stats_per_parser_parser_id",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_parser"
+      ]
+    }, {
+      "description": "number of main files assigned to this parser",
+      "dtypeStr": "i64",
+      "name": "stats_per_parser_n_assigned",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_parser"
+      ]
+    }, {
+      "description": "number of main files sucessfully parsed",
+      "dtypeStr": "i64",
+      "name": "stats_per_parser_n_parsed",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_parser"
+      ]
+    }, {
+      "description": "number of main files that failed to be parsed",
+      "dtypeStr": "i64",
+      "name": "stats_per_parser_n_failed",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_parser"
+      ]
+    }, {
+      "description": "statistics per meta info",
+      "kindStr": "type_section",
+      "name": "section_stats_per_meta_info",
+      "superNames": [
+        "section_stats"
+      ]
+    }, {
+      "description": "name of the meta info",
+      "dtypeStr": "C",
+      "name": "stats_per_meta_info_name",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_parser"
+      ]
+    }, {
+      "description": "number of values of that meta info",
+      "dtypeStr": "i64",
+      "name": "stats_per_meta_info_n_values",
+      "shape": [],
+      "superNames": [
+        "section_stats_per_parser"
+      ]
+    }
+  ]
+}