adapt exchange correlation to the current web-app schema

Exabyte-io · Sep 7, 2023 · 286a1cc · 286a1cc
1 parent e82f1f0
commit 286a1cc
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Showing 3 changed files with 20 additions and 3 deletions.
diff --git a/example/methods_directory/physical/psp.json b/example/methods_directory/physical/psp.json
@@ -17,7 +17,10 @@
                 "version": "5.2",
                 "path": "/export/share/pseudo/si/gga/pbe/vasp/5.2/paw/default/POTCAR",
                 "type": "paw",
-                "exchangeCorrelation": "/pb/qm/dft/ksdft/gga?functional=pbe",
+                "exchangeCorrelation": {
+                    "approximation": "gga",
+                    "functional": "pbe"
+                },
                 "filename": "POTCAR",
                 "schemaVersion": "0.2.0",
                 "name": "pseudopotential",

diff --git a/schema/core/reusable/atomic_orbital.json b/schema/core/reusable/atomic_orbital.json
@@ -24,6 +24,7 @@
         },
         "occupation": {
             "type": "number",
+            "description": "Shell occupation",
             "minimum": 0,
             "maximum": 14
         }

diff --git a/schema/methods_directory/physical/psp/file.json b/schema/methods_directory/physical/psp/file.json
@@ -25,8 +25,21 @@
             "description": "explains the version of where this came from"
         },
         "exchangeCorrelation": {
-            "$ref": "../../../core/reusable/category_path.json",
-            "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'"
+            "properties": {
+                "approximation": {
+                    "description": "DFT approximation",
+                    "type": "string"
+                },
+                "functional": {
+                    "description": "Exchange correlation functional",
+                    "type": "string"
+                },
+                "path": {
+                    "description": "DFT model path, e.g. '/pb/qm/dft/ksdft/gga?functional=pbe'",
+                    "$ref": "../../../core/reusable/category_path.json"
+                }
+            }
+
         },
         "valenceConfiguration": {
             "type": "array",