SOF-6896: add example/test schema for pseudopotential file

Exabyte-io · Nov 19, 2023 · caf356a · caf356a
1 parent 820ea14
commit caf356a
Showing 1 changed file with 45 additions and 0 deletions.
diff --git a/example/methods_directory/physical/psp/file.json b/example/methods_directory/physical/psp/file.json
@@ -0,0 +1,45 @@
+{
+    "slug": "pseudopotential",
+    "data": {
+        "element": "Ru",
+        "hash": "3349af97451e04faae570056fb6a110b",
+        "filename": "ru_pbe_dojo-oncv_0.4.upf",
+        "path": "/export/share/pseudo/ru/gga/pbe/dojo-oncv/0.4/nc/ru_pbe_dojo-oncv_0.4.upf",
+        "valenceConfiguration": [
+            {
+                "orbitalName": "4S",
+                "orbitalIndex": 1,
+                "principalNumber": 4,
+                "angularMomentum": 0,
+                "occupation": 2.0
+            },
+            {
+                "orbitalName": "4P",
+                "orbitalIndex": 2,
+                "principalNumber": 4,
+                "angularMomentum": 1,
+                "occupation": 6.0
+            },
+            {
+                "orbitalName": "4D",
+                "orbitalIndex": 3,
+                "principalNumber": 4,
+                "angularMomentum": 2,
+                "occupation": 7.0
+            },
+            {
+                "orbitalName": "5S",
+                "orbitalIndex": 4,
+                "principalNumber": 5,
+                "angularMomentum": 0,
+                "occupation": 1.0
+            }
+        ],
+        "apps": ["espresso"],
+        "exchangeCorrelation": { "functional": "pbe", "approximation": "gga" },
+        "name": "pseudopotential",
+        "source": "dojo-oncv",
+        "type": "nc",
+        "version": "0.4"
+    }
+}