Add more "bad" structures for testing validators

Materials-Consortia · Jun 15, 2020 · c5ef5c6 · c5ef5c6
1 parent 589437f
commit c5ef5c6
Showing 1 changed file with 71 additions and 7 deletions.
diff --git a/tests/models/test_bad_structures.json b/tests/models/test_bad_structures.json
@@ -2110,7 +2110,7 @@
     "species_at_sites": [
       "Ac"
     ],
-    "structure_features": [],
+    "structure_features": ["site_attachments"],
     "task_id": "mpf_1",
     "relationships": {
         "references": {
@@ -2178,7 +2178,7 @@
         ],
         "name": "Ac",
         "attached": ["H"],
-        "nattached": null
+        "nattached": [4]
       }
     ],
     "species_at_sites": [
@@ -2213,12 +2213,12 @@
     ],
     "nperiodic_dimensions": 3,
     "elements": [
-      "Ac"
+      "Ac", "Ag"
     ],
     "elements_ratios": [
-      1.0
+      0.5, 0.5
     ],
-    "formula_anonymous": "A",
+    "formula_anonymous": "AB",
     "last_modified": {
       "$date": "2019-06-08T05:13:37.331Z"
     },
@@ -2239,9 +2239,9 @@
         0.2972637673241818
       ]
     ],
-    "nelements": 1,
+    "nelements": 2,
     "nsites": 1,
-    "pretty_formula": "Ac",
+    "pretty_formula": "AcAg",
     "species": [
       {
         "chemical_symbols": [
@@ -2274,5 +2274,69 @@
             ]
         }
     }
+  },
+  {
+    "task_id": "db/1234567",
+    "type": "structure",
+    "last_modified": {
+      "$date": "2019-06-08T05:13:37.331Z"
+    },
+    "band_gap": 1.23456,
+    "chemsys": "Ge-Si",
+    "elements": ["Ge", "Si"],
+    "nsites": 3,
+    "nelements": 2,
+    "elements_ratios": [0.5, 0.5],
+    "pretty_formula": "GeSi",
+    "formula_anonymous": "AB",
+    "dimension_types": [1, 1, 1],
+    "nperiodic_dimensions": 3,
+    "lattice_vectors": [[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]],
+    "cartesian_site_positions": [ [0,0,0], [0,0,0], [0,0,0] ],
+    "species": [
+      {"name": "Si", "chemical_symbols": ["Si"], "concentration": [1.0] },
+      {"name": "Ge", "chemical_symbols": ["Ge"], "concentration": [1.0] },
+      {"name": "vac", "chemical_symbols": ["vacancy"], "concentration": [1.0] }
+    ],
+    "species_at_sites": ["Si", "Ge", "vac"],
+    "assemblies": [
+      {
+        "sites_in_groups": [ [0], [1], [2] ],
+        "group_probabilities": [0.3, 0.5, 0.2]
+      }
+    ],
+    "structure_features": []
+  },
+  {
+    "task_id": "db/1234567",
+    "type": "structure",
+    "last_modified": {
+      "$date": "2019-06-08T05:13:37.331Z"
+    },
+    "band_gap": 1.23456,
+    "chemsys": "Ge-Si",
+    "elements": ["Ge", "Si"],
+    "nsites": 3,
+    "nelements": 2,
+    "elements_ratios": [0.5, 0.5],
+    "pretty_formula": "GeSi",
+    "formula_anonymous": "AB",
+    "dimension_types": [1, 1, 1],
+    "nperiodic_dimensions": null,
+    "lattice_vectors": [[4.0,0.0,0.0],[0.0,4.0,0.0],[0.0,1.0,4.0]],
+    "cartesian_site_positions": [ [0,0,0], [0,0,0], [0,0,0] ],
+    "species": [
+      {"name": "Si", "chemical_symbols": ["Si"], "concentration": [1.0] },
+      {"name": "Ge", "chemical_symbols": ["Ge"], "concentration": [1.0] },
+      {"name": "vac", "chemical_symbols": ["vacancy"], "concentration": [1.0] }
+    ],
+    "species_at_sites": ["Si", "Ge", "vac"],
+    "assemblies": [
+      {
+        "sites_in_groups": [ [0], [1], [2] ],
+        "group_probabilities": [0.3, 0.5, 0.2]
+      }
+    ],
+    "structure_features": ["assemblies"]
   }
 ]