@mat3ra/esse 2026.8.17-0 → 2026.8.18-1

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

@@ -1,33 +0,0 @@
-{
-    "$id": "workflow/unit/context/item/path",
-    "$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"
-                }
-            ]
-        }
-    }
-}

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

@@ -1,55 +0,0 @@
-{
-    "$id": "workflow/unit/context/item",
-    "$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/error.json

@@ -1,14 +0,0 @@
-{
-    "$id": "workflow/unit/error",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "error unit schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "./base.json"
-        },
-        {
-            "$ref": "./mixins/error.json"
-        }
-    ]
-}

package/schema/workflow/unit/execution.json

@@ -1,17 +0,0 @@
-{
-    "$id": "workflow/unit/execution",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "./base.json"
-        },
-        {
-            "$ref": "../../system/runtime_items.json"
-        },
-        {
-            "$ref": "./mixins/execution.json"
-        }
-    ]
-}

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

@@ -1,22 +0,0 @@
-{
-    "$id": "workflow/unit/input/-input",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit input schema",
-    "type": "object",
-    "properties": {
-        "input": {
-            "title": "execution unit input schema",
-            "type": "array",
-            "items": {
-                "oneOf": [
-                    {
-                        "$ref": "./_inputItem.json"
-                    },
-                    {
-                        "$ref": "./_inputItemId.json"
-                    }
-                ]
-            }
-        }
-    }
-}

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

@@ -1,24 +0,0 @@
-{
-    "$id": "workflow/unit/input/-inputItem",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit input item schema",
-    "type": "object",
-    "properties": {
-        "template": {
-            "description": "Input file name. e.g. pw_scf.in",
-            "$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": [
-        "isManuallyChanged",
-        "template"
-    ]
-}

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

@@ -1,21 +0,0 @@
-{
-    "$id": "workflow/unit/input/-inputItemId",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "execution unit input id item schema for physics-based simulation engines",
-    "type": "object",
-    "properties": {
-        "templateId": {
-            "type": "string"
-        },
-        "templateName": {
-            "type": "string"
-        },
-        "name": {
-            "description": "name of the resulting input file, if different than template name",
-            "type": "string"
-        }
-    },
-    "required": [
-        "name"
-    ]
-}

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

@@ -1,20 +0,0 @@
-{
-    "$id": "workflow/unit/input/-inputItemScope",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "workflow unit input schema",
-    "type": "object",
-    "properties": {
-        "scope": {
-            "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'",
-            "type": "string"
-        },
-        "name": {
-            "description": "Name of the input data. e.g. total_energy",
-            "type": "string"
-        }
-    },
-    "required": [
-        "scope",
-        "name"
-    ]
-}

package/schema/workflow/unit/input/_map_input/values.json

@@ -1,11 +0,0 @@
-{
-    "$id": "workflow/unit/input/-map-input/values",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Unit values schema",
-    "type": "object",
-    "properties": {
-        "values": {
-            "type": "string"
-        }
-    }
-}

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

@@ -1,36 +0,0 @@
-{
-    "$id": "workflow/unit/input/-map-input",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Unit map input schema",
-    "type": "object",
-    "properties": {
-        "target": {
-            "type": "string"
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "oneOf": [
-                    {
-                        "type": "number"
-                    },
-                    {
-                        "type": "string"
-                    },
-                    {
-                        "type": "object"
-                    }
-                ]
-            }
-        },
-        "useValues": {
-            "type": "boolean"
-        },
-        "scope": {
-            "type": "string"
-        },
-        "name": {
-            "type": "string"
-        }
-    }
-}

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

@@ -1,29 +0,0 @@
-{
-    "$id": "workflow/unit/io/api",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "data IO rest API input schema",
-    "type": "object",
-    "properties": {
-        "type": {
-            "type": "string",
-            "const": "api"
-        },
-        "endpoint": {
-            "description": "rest API endpoint",
-            "type": "string"
-        },
-        "endpoint_options": {
-            "description": "rest API endpoint options",
-            "type": "object"
-        },
-        "name": {
-            "description": "the name of the variable in local scope to save the data under",
-            "type": "string"
-        }
-    },
-    "required": [
-        "type",
-        "endpoint",
-        "endpoint_options"
-    ]
-}

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

@@ -1,24 +0,0 @@
-{
-    "$id": "workflow/unit/io/db-collection",
-    "$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

@@ -1,22 +0,0 @@
-{
-    "$id": "workflow/unit/io/db-ids",
-    "$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

@@ -1,28 +0,0 @@
-{
-    "$id": "workflow/unit/io/object-storage",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "object_storage io schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "../../../core/reusable/file_metadata.json"
-        }
-    ],
-    "properties": {
-        "type": {
-            "type": "string",
-            "const": "object_storage"
-        },
-        "objectData": {
-            "$ref": "../../../core/reusable/object_storage_container_data.json"
-        },
-        "overwrite": {
-            "description": "if a file with the same filename already exists, whether to overwrite the old file",
-            "type": "boolean"
-        }
-    },
-    "required": [
-        "type",
-        "objectData"
-    ]
-}

package/schema/workflow/unit/io.json

@@ -1,14 +0,0 @@
-{
-    "$id": "workflow/unit/io",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "data IO unit schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "./base.json"
-        },
-        {
-            "$ref": "./mixins/io.json"
-        }
-    ]
-}

package/schema/workflow/unit/map.json

@@ -1,14 +0,0 @@
-{
-    "$id": "workflow/unit/map",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "map unit schema",
-    "type": "object",
-    "allOf": [
-        {
-            "$ref": "./base.json"
-        },
-        {
-            "$ref": "./mixins/map.json"
-        }
-    ]
-}

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

@@ -1,23 +0,0 @@
-{
-    "$id": "workflow/unit/mixins/assertion",
-    "$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

@@ -1,42 +0,0 @@
-{
-    "$id": "workflow/unit/mixins/assignment",
-    "$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

@@ -1,41 +0,0 @@
-{
-    "$id": "workflow/unit/mixins/base",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "workflow base unit mixin schema",
-    "type": "object",
-    "properties": {
-        "isDraft": {
-            "type": "boolean"
-        },
-        "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"
-        },
-        "status": {
-            "description": "Status of the unit.",
-            "type": "string",
-            "enum": [
-                "idle",
-                "active",
-                "warning",
-                "error",
-                "finished"
-            ]
-        }
-    },
-    "required": [
-        "flowchartId"
-    ]
-}

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

@@ -1,46 +0,0 @@
-{
-    "$id": "workflow/unit/mixins/condition",
-    "$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/error.json

@@ -1,18 +0,0 @@
-{
-    "$id": "workflow/unit/mixins/error",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "error unit mixin schema",
-    "type": "object",
-    "properties": {
-        "type": {
-            "const": "error"
-        },
-        "reason": {
-            "type": "string",
-            "description": "JSON string with validation/hydration details: { error, json, schema }"
-        }
-    },
-    "required": [
-        "reason"
-    ]
-}

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

@@ -1,50 +0,0 @@
-{
-    "$id": "workflow/unit/mixins/execution",
-    "$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": {
-                "$ref": "../input/_inputItem.json"
-            }
-        },
-        "context": {
-            "type": "array",
-            "default": [],
-            "items": {
-                "$ref": "../context/item.json"
-            }
-        }
-    },
-    "required": [
-        "type",
-        "input",
-        "application",
-        "executable",
-        "flavor",
-        "context"
-    ]
-}