@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/schema/models_directory/legacy/ml.json

@@ -1,13 +1,8 @@
 {
     "$id": "models-directory/legacy/ml",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "legacy model regression",
+    "title": "ML model schema",
     "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../model.json"
-        }
-    ],
     "properties": {
         "type": {
             "enum": [
@@ -18,6 +13,14 @@
             "enum": [
                 "re"
             ]
+        },
+        "method": {
+            "$ref": "../../method.json"
         }
-    }
+    },
+    "required": [
+        "type",
+        "subtype",
+        "method"
+    ]
 }

package/schema/models_directory/legacy/unknown.json

@@ -1,13 +1,8 @@
 {
     "$id": "models-directory/legacy/unknown",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "legacy model unknown",
+    "title": "Unknown model schema",
     "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../model.json"
-        }
-    ],
     "properties": {
         "type": {
             "enum": [
@@ -18,6 +13,14 @@
             "enum": [
                 "unknown"
             ]
+        },
+        "method": {
+            "$ref": "../../method.json"
         }
-    }
+    },
+    "required": [
+        "type",
+        "subtype",
+        "method"
+    ]
 }

package/schema/software/application.json

@@ -1,45 +1,14 @@
 {
     "$id": "software/application",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "application schema (base)",
+    "title": "application schema",
     "type": "object",
     "allOf": [
         {
             "$ref": "../in_memory_entity/named_defaultable.json"
-        }
-    ],
-    "properties": {
-        "shortName": {
-            "description": "The short name of the application. e.g. qe",
-            "type": "string"
-        },
-        "summary": {
-            "description": "Application's short description.",
-            "type": "string"
-        },
-        "version": {
-            "description": "Application version. e.g. 5.3.5",
-            "type": "string"
-        },
-        "build": {
-            "description": "Application build. e.g. VTST",
-            "type": "string"
         },
-        "isDefault": {
-            "description": "Whether the build is the default build",
-            "type": "boolean"
-        },
-        "hasAdvancedComputeOptions": {
-            "description": "Whether advanced compute options are present",
-            "type": "boolean"
-        },
-        "isLicensed": {
-            "description": "Whether licensing is present",
-            "type": "boolean"
-        },
-        "isUsingMaterial": {
-            "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
-            "type": "boolean"
+        {
+            "$ref": "application_properties.json"
         }
-    }
+    ]
 }

package/schema/software/application_properties.json

@@ -0,0 +1,68 @@
+{
+    "$id": "software/application-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "application properties schema",
+    "type": "object",
+    "properties": {
+        "shortName": {
+            "description": "The short name of the application. e.g. qe",
+            "type": "string"
+        },
+        "summary": {
+            "description": "Application's short description.",
+            "type": "string"
+        },
+        "version": {
+            "description": "Application version. e.g. 5.3.5",
+            "type": "string"
+        },
+        "build": {
+            "description": "Application build. e.g. VTST",
+            "type": "string"
+        },
+        "isDefault": {
+            "description": "Whether the build is the default build",
+            "type": "boolean"
+        },
+        "isDefaultVersion": {
+            "description": "Whether the version is the default version",
+            "type": "boolean"
+        },
+        "hasAdvancedComputeOptions": {
+            "description": "Whether advanced compute options are present",
+            "type": "boolean"
+        },
+        "isLicensed": {
+            "description": "Whether licensing is present",
+            "type": "boolean"
+        },
+        "isUsingMaterial": {
+            "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
+            "type": "boolean"
+        },
+        "runConfig": {
+            "description": "The run configuration of the application",
+            "type": "object",
+            "properties": {
+                "commandTemplate": {
+                    "description": "The command template of the application",
+                    "type": "string"
+                },
+                "outFileName": {
+                    "description": "The output file name of the application",
+                    "type": "string"
+                }
+            },
+            "required": [
+                "commandTemplate",
+                "outFileName"
+            ]
+        }
+    },
+    "required": [
+        "shortName",
+        "summary",
+        "version",
+        "build"
+    ]
+}

package/schema/software/executable.json

@@ -5,31 +5,13 @@
     "type": "object",
     "allOf": [
         {
-            "$ref": "../in_memory_entity/named_defaultable_runtime_items.json"
-        }
-    ],
-    "properties": {
-        "name": {
-            "description": "The name of the executable. e.g. pw.x",
-            "type": "string"
-        },
-        "applicationId": {
-            "description": "_ids of the application this executable belongs to",
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
+            "$ref": "../in_memory_entity/named_defaultable.json"
         },
-        "applicationName": {
-            "description": "name of the application this executable belongs to",
-            "type": "string"
+        {
+            "$ref": "../system/runtime_items.json"
         },
-        "hasAdvancedComputeOptions": {
-            "description": "Whether advanced compute options are present",
-            "type": "boolean"
+        {
+            "$ref": "executable_properties.json"
         }
-    },
-    "required": [
-        "name"
     ]
 }

package/schema/software/executable_properties.json

@@ -0,0 +1,24 @@
+{
+    "$id": "software/executable-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "executable properties schema",
+    "type": "object",
+    "properties": {
+        "applicationName": {
+            "description": "name of the application this executable belongs to",
+            "type": "string"
+        },
+        "applicationVersion": {
+            "description": "version of the application this executable belongs to",
+            "type": "string"
+        },
+        "hasAdvancedComputeOptions": {
+            "description": "Whether advanced compute options are present",
+            "type": "boolean"
+        }
+    },
+    "required": [
+        "applicationName",
+        "applicationVersion"
+    ]
+}

package/schema/software/flavor.json

@@ -5,35 +5,13 @@
     "type": "object",
     "allOf": [
         {
-            "$ref": "../in_memory_entity/named_defaultable_runtime_items.json"
-        }
-    ],
-    "properties": {
-        "executableId": {
-            "description": "_id of the executable this flavor belongs to",
-            "type": "string"
-        },
-        "executableName": {
-            "description": "name of the executable this flavor belongs to",
-            "type": "string"
-        },
-        "applicationName": {
-            "description": "name of the application this flavor belongs to",
-            "type": "string"
+            "$ref": "../in_memory_entity/named_defaultable.json"
         },
-        "input": {
-            "title": "execution unit input schema",
-            "type": "array",
-            "items": {
-                "$ref": "../workflow/unit/input/_inputItemId.json"
-            }
+        {
+            "$ref": "../system/runtime_items.json"
         },
-        "supportedApplicationVersions": {
-            "description": "list of application versions this flavor supports",
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
+        {
+            "$ref": "flavor_properties.json"
         }
-    }
+    ]
 }

package/schema/software/flavor_properties.json

@@ -0,0 +1,33 @@
+{
+    "$id": "software/flavor-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "flavor properties schema",
+    "type": "object",
+    "properties": {
+        "executableName": {
+            "description": "name of the executable this flavor belongs to",
+            "type": "string"
+        },
+        "applicationName": {
+            "description": "name of the application this flavor belongs to",
+            "type": "string"
+        },
+        "applicationVersion": {
+            "description": "version of the application this flavor belongs to",
+            "type": "string"
+        },
+        "input": {
+            "title": "execution unit input schema",
+            "type": "array",
+            "items": {
+                "$ref": "../workflow/unit/input/_inputItemId.json"
+            }
+        }
+    },
+    "required": [
+        "input",
+        "executableName",
+        "applicationName",
+        "applicationVersion"
+    ]
+}

package/schema/software/template.json

@@ -4,35 +4,11 @@
     "title": "template schema",
     "type": "object",
     "allOf": [
-        {
-            "$ref": "../workflow/unit/input/_inputItem.json"
-        },
         {
             "$ref": "../in_memory_entity/named.json"
-        }
-    ],
-    "properties": {
-        "applicationName": {
-            "type": "string"
-        },
-        "applicationVersion": {
-            "type": "string"
         },
-        "executableName": {
-            "type": "string"
-        },
-        "contextProviders": {
-            "type": "array",
-            "items": {
-                "description": "render context provider names",
-                "$ref": "../workflow/unit/runtime/_runtime_item_name_object.json"
-            }
-        },
-        "isManuallyChanged": {
-            "type": "boolean"
+        {
+            "$ref": "template_properties.json"
         }
-    },
-    "required": [
-        "content"
     ]
 }

package/schema/software/template_properties.json

@@ -0,0 +1,44 @@
+{
+    "$id": "software/template-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "template properties schema",
+    "type": "object",
+    "properties": {
+        "executableName": {
+            "type": "string"
+        },
+        "applicationName": {
+            "type": "string"
+        },
+        "applicationVersion": {
+            "type": "string"
+        },
+        "contextProviders": {
+            "type": "array",
+            "items": {
+                "description": "render context provider names",
+                "type": "object",
+                "properties": {
+                    "name": {
+                        "type": "string",
+                        "tsType": "ContextProviderNameEnum"
+                    }
+                },
+                "required": [
+                    "name"
+                ]
+            }
+        },
+        "content": {
+            "description": "Content of the template. e.g. &CONTROL    calculation='scf' ...",
+            "type": "string"
+        }
+    },
+    "required": [
+        "contextProviders",
+        "content",
+        "executableName",
+        "applicationName",
+        "applicationVersion"
+    ]
+}

package/schema/system/bankable.json

@@ -12,5 +12,9 @@
             "description": "Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.",
             "type": "string"
         }
-    }
+    },
+    "required": [
+        "exabyteId",
+        "hash"
+    ]
 }

package/schema/system/creator.json

@@ -16,5 +16,8 @@
                 "User"
             ]
         }
-    }
+    },
+    "required": [
+        "cls"
+    ]
 }

package/schema/system/creator_account.json

@@ -7,5 +7,8 @@
         "creatorAccount": {
             "$ref": "entity_reference.json"
         }
-    }
+    },
+    "required": [
+        "creatorAccount"
+    ]
 }

package/schema/system/in_set.json

@@ -25,5 +25,8 @@
                 ]
             }
         }
-    }
+    },
+    "required": [
+        "inSet"
+    ]
 }

package/schema/system/name.json

@@ -8,5 +8,8 @@
             "description": "entity name",
             "type": "string"
         }
-    }
+    },
+    "required": [
+        "name"
+    ]
 }

package/schema/system/owner.json

@@ -16,5 +16,8 @@
                 "Account"
             ]
         }
-    }
+    },
+    "required": [
+        "cls"
+    ]
 }

package/schema/system/runtime_item.json

@@ -0,0 +1,17 @@
+{
+    "$id": "system/runtime-item",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "runtime item name object schema",
+    "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+    "type": "object",
+    "properties": {
+        "name": {
+            "description": "The name of this item. e.g. scf_accuracy",
+            "type": "string"
+        }
+    },
+    "required": [
+        "name"
+    ],
+    "additionalProperties": true
+}

package/schema/system/runtime_items.json

@@ -0,0 +1,42 @@
+{
+    "$id": "system/runtime-items",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "runtime items schema",
+    "type": "object",
+    "properties": {
+        "preProcessors": {
+            "description": "names of the pre-processors for this calculation",
+            "type": "array",
+            "items": {
+                "$ref": "runtime_item.json"
+            }
+        },
+        "postProcessors": {
+            "description": "names of the post-processors for this calculation",
+            "type": "array",
+            "items": {
+                "$ref": "runtime_item.json"
+            }
+        },
+        "monitors": {
+            "description": "names of the monitors for this calculation",
+            "type": "array",
+            "items": {
+                "$ref": "runtime_item.json"
+            }
+        },
+        "results": {
+            "description": "names of the results for this calculation",
+            "type": "array",
+            "items": {
+                "$ref": "runtime_item.json"
+            }
+        }
+    },
+    "required": [
+        "preProcessors",
+        "postProcessors",
+        "monitors",
+        "results"
+    ]
+}

package/schema/workflow/base.json

@@ -3,25 +3,13 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "base workflow schema",
     "type": "object",
-    "allOf": [
-        {
-            "$ref": "../in_memory_entity/named_defaultable_has_metadata.json"
-        }
-    ],
     "properties": {
         "properties": {
             "description": "Array of characteristic properties calculated by this workflow (TODO: add enums)",
             "type": "array",
             "items": {
                 "description": "property names, eg. `band_gaps`, `band_structure`",
-                "oneOf": [
-                    {
-                        "type": "string"
-                    },
-                    {
-                        "type": "object"
-                    }
-                ]
+                "type": "string"
             }
         },
         "isUsingDataset": {
@@ -32,11 +20,18 @@
             "description": "Defines whether the workflow is for a multi-material simulation",
             "type": "boolean"
         },
-        "workflows": {
-            "description": "Array of workflows with the same schema as the current one.",
+        "subworkflows": {
+            "description": "Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting",
+            "type": "array",
+            "items": {
+                "$ref": "subworkflow.json"
+            }
+        },
+        "units": {
+            "description": "Contains the Units of the Workflow",
             "type": "array",
             "items": {
-                "type": "object"
+                "$ref": "unit.json"
             }
         },
         "application": {
@@ -56,5 +51,10 @@
                 "type": "string"
             }
         }
-    }
+    },
+    "required": [
+        "properties",
+        "units",
+        "subworkflows"
+    ]
 }

package/schema/workflow/subworkflow/mixin.json

@@ -0,0 +1,48 @@
+{
+    "$id": "workflow/subworkflow/mixin",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Subworkflow Mixin Schema",
+    "type": "object",
+    "properties": {
+        "properties": {
+            "description": "Array of characteristic properties calculated by this subworkflow",
+            "type": "array",
+            "items": {
+                "description": "property names, eg. `band_gaps`, `band_structure`",
+                "type": "string"
+            }
+        },
+        "compute": {
+            "description": "compute parameters",
+            "$ref": "../../job/compute.json"
+        },
+        "units": {
+            "description": "Contains the Units of the subworkflow",
+            "type": "array",
+            "items": {
+                "$ref": "./unit.json"
+            }
+        },
+        "model": {
+            "$ref": "../../models_directory/legacy/any.json"
+        },
+        "application": {
+            "description": "information about the simulation engine/application.",
+            "$ref": "../../software/application.json"
+        },
+        "isMultiMaterial": {
+            "type": "boolean"
+        },
+        "isDraft": {
+            "description": "Defines whether to store the results/properties extracted in this unit to properties collection",
+            "type": "boolean",
+            "default": false
+        }
+    },
+    "required": [
+        "model",
+        "properties",
+        "application",
+        "units"
+    ]
+}

package/schema/workflow/subworkflow/unit.json

@@ -7,9 +7,6 @@
         {
             "$ref": "./../unit/io.json"
         },
-        {
-            "$ref": "./../unit/reduce.json"
-        },
         {
             "$ref": "./../unit/condition.json"
         },
@@ -21,9 +18,6 @@
         },
         {
             "$ref": "./../unit/assignment.json"
-        },
-        {
-            "$ref": "./../unit/processing.json"
         }
     ],
     "discriminator": {