@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/schema/workflow/unit/context/item.json

@@ -0,0 +1,55 @@
+{
+    "$id": "workflow/unit/context/item",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "context item schema",
+    "oneOf": [
+        {
+            "$ref": "item/input.json"
+        },
+        {
+            "$ref": "item/cutoffs.json"
+        },
+        {
+            "$ref": "item/grid.json"
+        },
+        {
+            "$ref": "item/path.json"
+        },
+        {
+            "$ref": "item/hubbard_j.json"
+        },
+        {
+            "$ref": "item/hubbard_u.json"
+        },
+        {
+            "$ref": "item/hubbard_v.json"
+        },
+        {
+            "$ref": "item/hubbard_legacy.json"
+        },
+        {
+            "$ref": "item/neb.json"
+        },
+        {
+            "$ref": "item/boundaryConditions.json"
+        },
+        {
+            "$ref": "item/mlSettings.json"
+        },
+        {
+            "$ref": "item/mlTrainTestSplit.json"
+        },
+        {
+            "$ref": "item/dynamics.json"
+        },
+        {
+            "$ref": "item/collinearMagnetization.json"
+        },
+        {
+            "$ref": "item/nonCollinearMagnetization.json"
+        }
+    ],
+    "discriminator": {
+        "propertyName": "name"
+    }
+}

package/schema/workflow/unit/execution.json

@@ -1,38 +1,17 @@
 {
     "$id": "workflow/unit/execution",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit schema (base)",
+    "title": "execution unit schema",
     "type": "object",
     "allOf": [
         {
             "$ref": "./base.json"
         },
         {
-            "$ref": "runtime/runtime_items.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "const": "execution"
-        },
-        "application": {
-            "description": "Contains information about the simulation engine/application.",
-            "$ref": "../../software/application.json"
-        },
-        "executable": {
-            "description": "Contains information about the simulation engine/application executable.",
-            "$ref": "../../software/executable.json"
+            "$ref": "../../system/runtime_items.json"
         },
-        "flavor": {
-            "description": "Contains information about the simulation engine/application flavor.",
-            "$ref": "../../software/flavor.json"
-        },
-        "input": {
-            "description": "unit input (type to be specified by the application's execution unit)"
+        {
+            "$ref": "./mixins/execution.json"
         }
-    },
-    "required": [
-        "input",
-        "application"
     ]
 }

package/schema/workflow/unit/input/_input.json

@@ -1,7 +1,7 @@
 {
     "$id": "workflow/unit/input/-input",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit input schema for physics-based simulation engines",
+    "title": "execution unit input schema",
     "type": "object",
     "properties": {
         "input": {

package/schema/workflow/unit/input/_inputItem.json

@@ -1,24 +1,24 @@
 {
     "$id": "workflow/unit/input/-inputItem",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit input item schema for physics-based simulation engines",
+    "title": "execution unit input item schema",
     "type": "object",
     "properties": {
-        "name": {
+        "template": {
             "description": "Input file name. e.g. pw_scf.in",
-            "type": "string"
-        },
-        "content": {
-            "description": "Content of the input file. e.g. &CONTROL    calculation='scf' ...",
-            "type": "string"
+            "$ref": "../../../software/template.json"
         },
         "rendered": {
             "description": "Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...",
             "type": "string"
+        },
+        "isManuallyChanged": {
+            "type": "boolean",
+            "default": false
         }
     },
     "required": [
-        "name",
-        "content"
+        "isManuallyChanged",
+        "template"
     ]
 }

package/schema/workflow/unit/input/_inputItemId.json

@@ -15,5 +15,7 @@
             "type": "string"
         }
     },
-    "additionalProperties": false
+    "required": [
+        "name"
+    ]
 }

package/schema/workflow/unit/io/api.json

@@ -4,6 +4,10 @@
     "title": "data IO rest API input schema",
     "type": "object",
     "properties": {
+        "type": {
+            "type": "string",
+            "const": "api"
+        },
         "endpoint": {
             "description": "rest API endpoint",
             "type": "string"
@@ -18,8 +22,8 @@
         }
     },
     "required": [
+        "type",
         "endpoint",
         "endpoint_options"
-    ],
-    "additionalProperties": true
+    ]
 }

package/schema/workflow/unit/io/db_collection.json

@@ -0,0 +1,24 @@
+{
+    "$id": "workflow/unit/io/db-collection",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "data IO database collection input/output schema (not used)",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "db_collection"
+        },
+        "collection": {
+            "description": "db collection name",
+            "type": "string"
+        },
+        "draft": {
+            "description": "whether the result should be saved as draft",
+            "type": "boolean"
+        }
+    },
+    "required": [
+        "type",
+        "collection",
+        "draft"
+    ]
+}

package/schema/workflow/unit/io/db_ids.json

@@ -0,0 +1,22 @@
+{
+    "$id": "workflow/unit/io/db-ids",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "data IO database ids input/output schema (not used)",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "db_ids"
+        },
+        "ids": {
+            "description": "IDs of item to retrieve from db",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        }
+    },
+    "required": [
+        "type",
+        "ids"
+    ]
+}

package/schema/workflow/unit/io/object_storage.json

@@ -9,6 +9,10 @@
         }
     ],
     "properties": {
+        "type": {
+            "type": "string",
+            "const": "object_storage"
+        },
         "objectData": {
             "$ref": "../../../core/reusable/object_storage_container_data.json"
         },
@@ -18,7 +22,7 @@
         }
     },
     "required": [
+        "type",
         "objectData"
-    ],
-    "additionalProperties": true
+    ]
 }

package/schema/workflow/unit/io.json

@@ -6,46 +6,9 @@
     "allOf": [
         {
             "$ref": "./base.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "const": "io"
-        },
-        "subtype": {
-            "enum": [
-                "input",
-                "output",
-                "dataFrame"
-            ]
         },
-        "source": {
-            "enum": [
-                "api",
-                "db",
-                "object_storage"
-            ]
-        },
-        "input": {
-            "type": "array",
-            "items": {
-                "oneOf": [
-                    {
-                        "$ref": "io/api.json"
-                    },
-                    {
-                        "$ref": "io/db.json"
-                    },
-                    {
-                        "$ref": "io/object_storage.json"
-                    }
-                ]
-            }
+        {
+            "$ref": "./mixins/io.json"
         }
-    },
-    "required": [
-        "subtype",
-        "source",
-        "input"
     ]
 }

package/schema/workflow/unit/map.json

@@ -6,60 +6,9 @@
     "allOf": [
         {
             "$ref": "./base.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "const": "map"
-        },
-        "workflowId": {
-            "description": "Id of workflow to run inside map",
-            "type": "string"
         },
-        "input": {
-            "description": "Input information for map.",
-            "type": "object",
-            "properties": {
-                "target": {
-                    "description": "Name of the target variable to substitute using the values below. e.g. K_POINTS",
-                    "type": "string"
-                },
-                "scope": {
-                    "description": "Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.",
-                    "type": "string"
-                },
-                "name": {
-                    "description": "Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.",
-                    "type": "string"
-                },
-                "values": {
-                    "description": "Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution",
-                    "type": "array",
-                    "items": {
-                        "oneOf": [
-                            {
-                                "type": "string"
-                            },
-                            {
-                                "type": "number"
-                            },
-                            {
-                                "type": "object"
-                            }
-                        ]
-                    }
-                },
-                "useValues": {
-                    "type": "boolean"
-                }
-            },
-            "required": [
-                "target"
-            ]
+        {
+            "$ref": "./mixins/map.json"
         }
-    },
-    "required": [
-        "input",
-        "workflowId"
     ]
 }

package/schema/workflow/unit/mixins/assertion.json

@@ -0,0 +1,23 @@
+{
+    "$id": "workflow/unit/mixins/assertion",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "assertion unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "assertion"
+        },
+        "statement": {
+            "type": "string",
+            "description": "The statement to be evaluated"
+        },
+        "errorMessage": {
+            "type": "string",
+            "description": "The error message to be displayed if the assertion fails"
+        }
+    },
+    "required": [
+        "name",
+        "statement"
+    ]
+}

package/schema/workflow/unit/mixins/assignment.json

@@ -0,0 +1,42 @@
+{
+    "$id": "workflow/unit/mixins/assignment",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "assignment unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "assignment"
+        },
+        "input": {
+            "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
+            "type": "array",
+            "items": {
+                "$ref": "../input/_inputItemScope.json"
+            }
+        },
+        "operand": {
+            "description": "Name of the global variable. e.g. 'x'",
+            "type": "string"
+        },
+        "value": {
+            "description": "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)",
+            "oneOf": [
+                {
+                    "type": "string"
+                },
+                {
+                    "type": "boolean"
+                },
+                {
+                    "type": "number"
+                }
+            ]
+        }
+    },
+    "required": [
+        "name",
+        "operand",
+        "value"
+    ]
+}
+

package/schema/workflow/unit/mixins/base.json

@@ -0,0 +1,50 @@
+{
+    "$id": "workflow/unit/mixins/base",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "workflow base unit mixin schema",
+    "type": "object",
+    "properties": {
+        "isDraft": {
+            "type": "boolean"
+        },
+        "type": {
+            "description": "type of the unit",
+            "type": "string"
+        },
+        "name": {
+            "description": "name of the unit. e.g. pw_scf",
+            "type": "string"
+        },
+        "status": {
+            "description": "Status of the unit.",
+            "type": "string",
+            "enum": [
+                "idle",
+                "active",
+                "warning",
+                "error",
+                "finished"
+            ]
+        },
+        "head": {
+            "description": "Whether this unit is the first one to be executed.",
+            "type": "boolean"
+        },
+        "flowchartId": {
+            "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
+            "type": "string"
+        },
+        "next": {
+            "description": "Next unit's flowchartId. If empty, the current unit is the last.",
+            "type": "string"
+        },
+        "enableRender": {
+            "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
+            "type": "boolean"
+        }
+    },
+    "required": [
+        "type",
+        "flowchartId"
+    ]
+}

package/schema/workflow/unit/mixins/condition.json

@@ -0,0 +1,46 @@
+{
+    "$id": "workflow/unit/mixins/condition",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "condition unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "condition"
+        },
+        "input": {
+            "description": "Input information for condition.",
+            "type": "array",
+            "items": {
+                "$ref": "../input/_inputItemScope.json"
+            }
+        },
+        "statement": {
+            "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'",
+            "type": "string"
+        },
+        "then": {
+            "description": "Flowchart ID reference for `then` part of the condition.",
+            "type": "string"
+        },
+        "else": {
+            "description": "Flowchart ID reference for `else` part of the condition.",
+            "type": "string"
+        },
+        "maxOccurrences": {
+            "description": "Maximum occurrence of the condition, usable for loops.",
+            "type": "integer"
+        },
+        "throwException": {
+            "description": "Throw exception on reaching to maximum occurence.",
+            "type": "boolean"
+        }
+    },
+    "required": [
+        "input",
+        "statement",
+        "then",
+        "else",
+        "maxOccurrences"
+    ]
+}
+

package/schema/workflow/unit/mixins/execution.json

@@ -0,0 +1,49 @@
+{
+    "$id": "workflow/unit/mixins/execution",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "execution unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "execution"
+        },
+        "application": {
+            "description": "Contains information about the simulation engine/application.",
+            "$ref": "../../../software/application.json"
+        },
+        "executable": {
+            "allOf": [
+                {
+                    "$ref": "../../../in_memory_entity/named_defaultable.json"
+                },
+                {
+                    "$ref": "../../../software/executable_properties.json"
+                }
+            ]
+        },
+        "flavor": {
+            "description": "Contains information about the simulation engine/application flavor.",
+            "$ref": "../../../software/flavor.json"
+        },
+        "input": {
+            "type": "array",
+            "items": {
+                "$ref": "../input/_inputItem.json"
+            }
+        },
+        "context": {
+            "type": "array",
+            "items": {
+                "$ref": "../context/item.json"
+            }
+        }
+    },
+    "required": [
+        "type",
+        "input",
+        "application",
+        "executable",
+        "flavor",
+        "context"
+    ]
+}

package/schema/workflow/unit/mixins/io.json

@@ -0,0 +1,46 @@
+{
+    "$id": "workflow/unit/mixins/io",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "data IO unit mixin schema",
+    "type": "object",
+    "properties": {
+        "type": {
+            "const": "io"
+        },
+        "subtype": {
+            "enum": [
+                "input",
+                "output",
+                "dataFrame"
+            ]
+        },
+        "source": {
+            "enum": [
+                "api",
+                "object_storage"
+            ]
+        },
+        "input": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "oneOf": [
+                    {
+                        "$ref": "../io/api.json"
+                    },
+                    {
+                        "$ref": "../io/object_storage.json"
+                    }
+                ],
+                "discriminator": {
+                    "propertyName": "type"
+                }
+            }
+        }
+    },
+    "required": [
+        "subtype",
+        "source",
+        "input"
+    ]
+}