Merge pull request #276 from Exabyte-io/fix/SOF-6896

SOF-6896: fix pseudopotential source definition
Exabyte-io · Nov 15, 2023 · 4e6868b · 4e6868b
2 parents ae03944 + ae96ad3
commit 4e6868b
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Showing 3 changed files with 54 additions and 56 deletions.
diff --git a/example/methods_directory/physical/psp.json b/example/methods_directory/physical/psp.json
@@ -1,49 +1,55 @@
 {
-    "name": "PAW Pseudopotential method (VASP)",
+    "name": "PAW Pseudopotential method",
     "path": "/qm/wf/psp/paw",
+    "slug": "pseudopotential",
     "categories": {
         "tier1": "qm",
         "tier2": "wf",
         "type": "psp",
         "subtype": "paw"
     },
-    "data": {
-        "pseudo": [
-            {
-                "hash": "4e058592231fc4e091ac0c92d87797b0",
-                "apps": ["vasp"],
-                "element": "Si",
-                "source": "vasp",
-                "version": "5.2",
-                "path": "/export/share/pseudo/si/gga/pbe/vasp/5.2/paw/default/POTCAR",
-                "type": "paw",
-                "exchangeCorrelation": {
-                    "approximation": "gga",
-                    "functional": "pbe",
-                    "path": "/pb/qm/dft/ksdft/gga?functional=pbe"
+    "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
                 },
-                "filename": "POTCAR",
-                "schemaVersion": "0.2.0",
-                "name": "pseudopotential",
-                "valenceConfiguration": [
-                    {
-                        "orbitalName": "3S",
-                        "orbitalIndex": 1,
-                        "principalNumber": 3,
-                        "angularMomentum": 0,
-                        "occupation": 2
-                    },
-                    {
-                        "orbitalName": "3P",
-                        "orbitalIndex": 2,
-                        "principalNumber": 3,
-                        "angularMomentum": 1,
-                        "occupation": 2
-                    }
-                ],
-                "inSet": [],
-                "tags": []
-            }
-        ]
-    }
+                {
+                    "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"
+        }
+    ]
 }
diff --git a/schema/method/unit_method.json b/schema/method/unit_method.json
@@ -22,13 +22,6 @@
         "precision": {
             "description": "Object showing the actual possible precision based on theory and implementation",
             "type": "object"
-        },
-        "data": {
-            "description": "Additional numerically relevant data specific to method, eg. array of pseudopotentials",
-            "type": "object"
         }
-    },
-    "required": [
-        "categories"
-    ]
+    }
 }
diff --git a/schema/methods_directory/physical/psp.json b/schema/methods_directory/physical/psp.json
@@ -12,16 +12,15 @@
         "categories": {
             "$ref": "../../methods_category/physical/qm/wf/psp.json"
         },
+        "slug": {
+            "type": "string",
+            "description": "pseudopotential"
+        },
         "data": {
-            "type": "object",
-            "properties": {
-                "pseudo": {
-                    "description": "pseudopotential files",
-                    "type": "array",
-                    "items": {
-                        "$ref": "./psp/file.json"
-                    }
-                }
+            "type": "array",
+            "items": {
+                "description": "Specific data based on pseudopotential file.",
+                "$ref": "./psp/file.json"
             }
         }
     },