@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/schema/workflow/subworkflow.json

@@ -1,41 +1,14 @@
 {
     "$id": "workflow/subworkflow",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Subworkflow",
+    "title": "Subworkflow Schema",
     "type": "object",
     "allOf": [
         {
-            "$ref": "base_flow.json"
-        }
-    ],
-    "properties": {
-        "units": {
-            "description": "Contains the Units of the subworkflow",
-            "type": "array",
-            "items": {
-                "$ref": "./subworkflow/unit.json"
-            }
-        },
-        "model": {
-            "description": "Model used inside the subworkflow",
-            "$ref": "../model.json"
-        },
-        "application": {
-            "description": "information about the simulation engine/application.",
-            "$ref": "../software/application.json"
+            "$ref": "../in_memory_entity/named.json"
         },
-        "isDraft": {
-            "description": "Defines whether to store the results/properties extracted in this unit to properties collection",
-            "type": "boolean",
-            "default": false
-        },
-        "systemName": {
-            "description": "system name of the subworkflow",
-            "type": "string"
+        {
+            "$ref": "./subworkflow/mixin.json"
         }
-    },
-    "required": [
-        "model",
-        "application"
     ]
 }

package/schema/workflow/unit/assertion.json

@@ -6,23 +6,9 @@
     "allOf": [
         {
             "$ref": "./base.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "const": "assertion"
-        },
-        "statement": {
-            "type": "string",
-            "description": "The statement to be evaluated"
         },
-        "errorMessage": {
-            "type": "string",
-            "description": "The error message to be displayed if the assertion fails"
+        {
+            "$ref": "./mixins/assertion.json"
         }
-    },
-    "required": [
-        "name",
-        "statement"
     ]
 }

package/schema/workflow/unit/assignment.json

@@ -9,41 +9,9 @@
         },
         {
             "$ref": "./../../system/scope.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "const": "assignment"
-        },
-        "input": {
-            "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
-            "type": "array",
-            "items": {
-                "$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"
-                }
-            ]
+        {
+            "$ref": "./mixins/assignment.json"
         }
-    },
-    "required": [
-        "name",
-        "operand",
-        "value"
     ]
 }

package/schema/workflow/unit/base.json

@@ -5,64 +5,19 @@
     "type": "object",
     "allOf": [
         {
-            "$ref": "../../in_memory_entity/named_defaultable_runtime_items.json"
+            "$ref": "../../in_memory_entity/named_defaultable.json"
+        },
+        {
+            "$ref": "../../system/runtime_items.json"
         },
         {
             "$ref": "../../system/tags.json"
         },
         {
             "$ref": "../../system/status.json"
-        }
-    ],
-    "properties": {
-        "_id": {
-            "type": "string"
-        },
-        "isDraft": {
-            "type": "boolean"
-        },
-        "type": {
-            "description": "type of the unit",
-            "type": "string"
-        },
-        "name": {
-            "description": "name of the unit. e.g. pw_scf",
-            "type": "string"
         },
-        "status": {
-            "description": "Status of the unit.",
-            "type": "string",
-            "enum": [
-                "idle",
-                "active",
-                "warning",
-                "error",
-                "finished"
-            ]
-        },
-        "head": {
-            "description": "Whether this unit is the first one to be executed.",
-            "type": "boolean"
-        },
-        "flowchartId": {
-            "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow.",
-            "type": "string"
-        },
-        "next": {
-            "description": "Next unit's flowchartId. If empty, the current unit is the last.",
-            "type": "string"
-        },
-        "enableRender": {
-            "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
-            "type": "boolean"
-        },
-        "context": {
-            "type": "object"
+        {
+            "$ref": "./mixins/base.json"
         }
-    },
-    "additionalProperties": true,
-    "required": [
-        "type",
-        "flowchartId"
     ]
 }

package/schema/workflow/unit/condition.json

@@ -6,45 +6,9 @@
     "allOf": [
         {
             "$ref": "./base.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "const": "condition"
-        },
-        "input": {
-            "description": "Input information for condition.",
-            "type": "array",
-            "items": {
-                "$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"
+        {
+            "$ref": "./mixins/condition.json"
         }
-    },
-    "required": [
-        "input",
-        "statement",
-        "then",
-        "else",
-        "maxOccurrences"
     ]
 }

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/-base",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "base context item schema",
+    "type": "object",
+    "properties": {
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    },
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ]
+}

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

@@ -0,0 +1,14 @@
+{
+    "$id": "workflow/unit/context/-extra-data-material-hash",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "extraData with materialHash schema",
+    "type": "object",
+    "properties": {
+        "materialHash": {
+            "type": "string"
+        }
+    },
+    "required": [
+        "materialHash"
+    ]
+}

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

@@ -0,0 +1,27 @@
+{
+    "$id": "workflow/unit/context/item/boundaryConditions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "boundaryConditions context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "boundaryConditions"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/boundary_conditions_data_provider.json"
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,27 @@
+{
+    "$id": "workflow/unit/context/item/collinearMagnetization",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "collinearMagnetization context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "collinearMagnetization"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/collinear_magnetization_context_provider.json"
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/cutoffs",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "cutoffs context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "cutoffs"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/planewave_cutoffs_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/dynamics",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "dynamics context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "dynamics"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/ion_dynamics_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,31 @@
+{
+    "$id": "workflow/unit/context/item/grid",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "grid context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "enum": [
+                "kgrid",
+                "qgrid",
+                "igrid"
+            ]
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/points_grid_data_provider.json"
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-j",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_j context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_j"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/hubbard_j_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-legacy",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_legacy context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_legacy"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/hubbard_legacy_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,27 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-u",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_u context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_u"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/hubbard_u_context_provider.json"
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/hubbard-v",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "hubbard_v context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "hubbard_v"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/hubbard_v_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,47 @@
+{
+    "$id": "workflow/unit/context/item/input",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "input context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "input"
+        },
+        "data": {
+            "type": "object",
+            "oneOf": [
+                {
+                    "$ref": "../../../../context_providers_directory/by_application/nwchem_total_energy_context_provider.json"
+                },
+                {
+                    "$ref": "../../../../context_providers_directory/by_application/qe_neb_context_provider.json"
+                },
+                {
+                    "$ref": "../../../../context_providers_directory/by_application/qe_pwx_context_provider.json"
+                },
+                {
+                    "$ref": "../../../../context_providers_directory/by_application/vasp_context_provider.json"
+                },
+                {
+                    "$ref": "../../../../context_providers_directory/by_application/vasp_neb_context_provider.json"
+                }
+            ],
+            "discriminator": {
+                "propertyName": "contextProviderName"
+            }
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/mlSettings",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "mlSettings context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "mlSettings"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/ml_settings_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/mlTrainTestSplit",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "mlTrainTestSplit context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "mlTrainTestSplit"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/ml_train_test_split_context_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/context/item/neb",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "neb context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "neb"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/neb_data_provider.json"
+        }
+    }
+}

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

@@ -0,0 +1,27 @@
+{
+    "$id": "workflow/unit/context/item/nonCollinearMagnetization",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "nonCollinearMagnetization context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "nonCollinearMagnetization"
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/non_collinear_magnetization_context_provider.json"
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,33 @@
+{
+    "$id": "workflow/unit/context/item/path",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "path context item schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../_base.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "enum": [
+                "qpath",
+                "ipath",
+                "kpath",
+                "explicitKPath",
+                "explicitKPath2PIBA"
+            ]
+        },
+        "data": {
+            "$ref": "../../../../context_providers_directory/points_path_data_provider.json"
+        },
+        "extraData": {
+            "allOf": [
+                {
+                    "$ref": "../_extra_data_material_hash.json"
+                }
+            ]
+        }
+    }
+}