mat3ra-esse 2025.8.6.post0__tar.gz → 2025.8.8.post0__tar.gz

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: mat3ra-esse
-Version: 2025.8.6.post0
+Version: 2025.8.8.post0
 Summary: Excellent Source of Schemas and Examples.
 Author-email: "Exabyte Inc." <info@mat3ra.com>
 License: # LICENSE

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/example/software/template.json

@@ -4,6 +4,7 @@
         "6.0"
     ],
     "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+    "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
     "contextProviders": [
         {
             "name": "KGridManagerMixin"

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/example/software_directory/modeling/unit/execution.json

@@ -6,8 +6,7 @@
     "head": true,
     "input": [
         {
-            "content": "K_POINTS automatic\n2 2 2 0 0 0",
-            "name": "pw_scf.in"
+            "...": "include(../../../software/template.json)"
         }
     ],
     "name": "modeling",

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/example/software_directory/scripting/unit/execution.json

@@ -7,8 +7,7 @@
     "head": true,
     "input": [
         {
-            "content": "print('Hello World!')",
-            "name": "script.py"
+            "...": "include(../../../software/template.json)"
         }
     ],
     "name": "scripting",

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/schema/materials_category/manifest.yaml

@@ -63,6 +63,8 @@ materials_category:
       - nanotape
       - slab
       - slab_strained_supercell
+    zero-dimensional:
+      - nanoparticle
 
   compound_pristine_structures:
     two-dimensional:
@@ -81,6 +83,7 @@ materials_category:
         - interstitial
         - substitutional
         - vacancy
+      
 
   processed_structures:
     two-dimensional:

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/schema/materials_category_components/operations/core/combinations/stack.json

@@ -12,18 +12,17 @@
             "$ref": "../../../../core/primitive/axis_3d_names_enum.json"
         },
         "gaps": {
-            "description": "Gap distances between stack components as an array of objects with id and value",
+            "description": "Gap distances between stack components as array of objects with id and value",
             "type": "array",
             "items": {
                 "allOf": [
                     {
-                        "$ref": "../../../../core/primitive/object_with_id.json"
+                        "$ref": "../../../../core/primitive/object_with_id_and_value.json"
                     }
                 ],
                 "properties": {
                     "value": {
-                        "type": "number",
-                        "minimum": 0
+                        "type": "number"
                     }
                 }
             }

{mat3ra_esse-2025.8.6.post0 → mat3ra_esse-2025.8.8.post0}/schema/workflow/unit/input/_inputItem.json

@@ -11,10 +11,15 @@
         "content": {
             "description": "Content of the input file. e.g. &CONTROL    calculation='scf' ...",
             "type": "string"
+        },
+        "rendered": {
+            "description": "Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...",
+            "type": "string"
         }
     },
     "required": [
         "name",
-        "content"
+        "content",
+        "rendered"
     ]
 }