Merge pull request #288 from Exabyte-io/feat/SOF-7194

SOF-7194: new deepmd application schema
Exabyte-io · Jan 7, 2024 · 835ddbf · 835ddbf
2 parents 041df55 + 9935747
commit 835ddbf
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Showing 6 changed files with 47 additions and 6 deletions.
diff --git a/example/software_directory/modeling/espresso.json b/example/software_directory/modeling/espresso.json
@@ -2,5 +2,5 @@
     "name": "espresso",
     "shortName": "qe",
     "summary": "Quantum Espresso",
-    "version": "5.1.1"
+    "version": "7.2"
 }
diff --git a/package-lock.json b/package-lock.json
diff --git a/schema/software_directory/modeling/deepmd.json b/schema/software_directory/modeling/deepmd.json
@@ -0,0 +1,34 @@
+{
+    "$id": "software-directory/modeling/deepmd",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "DeePMD app schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../software/application.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "deepmd"
+            ]
+        },
+        "summary": {
+            "enum": [
+                "DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics"
+            ]
+        },
+        "version": {
+            "enum": [
+                "2.0.2"
+            ]
+        },
+        "exec": {
+            "enum": [
+                "dp_prepare",
+                "dp_train"
+            ]
+        }
+    }
+}
diff --git a/schema/software_directory/modeling/espresso.json b/schema/software_directory/modeling/espresso.json
@@ -16,10 +16,17 @@
         },
         "version": {
             "enum": [
-                "5.1.1",
                 "5.2.1",
                 "5.4.0",
-                "6.0.0"
+                "6.0.0",
+                "6.3",
+                "6.4.1",
+                "6.5.0",
+                "6.6.0",
+                "6.7.0",
+                "6.8.0",
+                "7.0",
+                "7.2"
             ]
         }
     }

diff --git a/src/py/mat3ra/esse/data/examples.py b/src/py/mat3ra/esse/data/examples.py
diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py