@mat3ra/esse 2023.12.25-2

package/schema/workflow/subworkflow.json

@@ -0,0 +1,37 @@
+{
+    "$id": "workflow/subworkflow",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Subworkflow",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "base_flow.json"
+        }
+    ],
+    "properties": {
+        "units": {
+            "description": "Contains the Units of the subworkflow",
+            "type": "array",
+            "items": {
+                "$ref": "unit.json"
+            }
+        },
+        "model": {
+            "description": "Model used inside the subworkflow",
+            "$ref": "../model.json"
+        },
+        "application": {
+            "description": "information about the simulation engine/application.",
+            "$ref": "../software/application.json"
+        },
+        "isDraft": {
+            "description": "Defines whether to store the results/properties extracted in this unit to properties collection",
+            "type": "boolean",
+            "default": false
+        }
+    },
+    "required": [
+        "model",
+        "application"
+    ]
+}

package/schema/workflow/unit/assertion.json

@@ -0,0 +1,28 @@
+{
+    "$id": "workflow/unit/assertion",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "assertion unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "assertion"
+            ]
+        },
+        "statement": {
+            "type": "string"
+        },
+        "errorMessage": {
+            "type": "string"
+        }
+    },
+    "required": [
+        "name",
+        "statement"
+    ]
+}

package/schema/workflow/unit/assignment.json

@@ -0,0 +1,37 @@
+{
+    "$id": "workflow/unit/assignment",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "assignment unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "assignment"
+            ]
+        },
+        "input": {
+            "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.",
+            "type": "array",
+            "items": {
+                "$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)",
+            "type": "string"
+        }
+    },
+    "required": [
+        "name",
+        "value"
+    ]
+}

package/schema/workflow/unit/condition.json

@@ -0,0 +1,51 @@
+{
+    "$id": "workflow/unit/condition",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "condition unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "condition"
+            ]
+        },
+        "input": {
+            "description": "Input information for condition.",
+            "type": "array",
+            "items": {
+                "$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"
+    ]
+}

package/schema/workflow/unit/execution.json

@@ -0,0 +1,40 @@
+{
+    "$id": "workflow/unit/execution",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "execution unit schema (base)",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        },
+        {
+            "$ref": "runtime/runtime_items.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "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"
+        },
+        "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)"
+        }
+    },
+    "required": [
+        "input",
+        "application"
+    ]
+}

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

@@ -0,0 +1,22 @@
+{
+    "$id": "workflow/unit/input/-input",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "execution unit input schema for physics-based simulation engines",
+    "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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/input/-inputItem",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "execution unit input item schema for physics-based simulation engines",
+    "type": "object",
+    "properties": {
+        "name": {
+            "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"
+        }
+    },
+    "required": [
+        "name",
+        "content"
+    ]
+}

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

@@ -0,0 +1,21 @@
+{
+    "$id": "workflow/unit/input/-inputItemId",
+    "$schema": "http://json-schema.org/draft-04/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": [
+        "templateId"
+    ]
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "workflow/unit/input/-inputItemScope",
+    "$schema": "http://json-schema.org/draft-04/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/io/api.json

@@ -0,0 +1,24 @@
+{
+    "$id": "workflow/unit/io/api",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "data IO rest API input schema",
+    "type": "object",
+    "properties": {
+        "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": [
+        "endpoint",
+        "endpoint_options"
+    ]
+}

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

@@ -0,0 +1,39 @@
+{
+    "$id": "workflow/unit/io/db",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "data IO database input/output schema",
+    "type": "object",
+    "oneOf": [
+        {
+            "properties": {
+                "ids": {
+                    "description": "IDs of item to retrieve from db",
+                    "type": "array",
+                    "items": {
+                        "type": "string"
+                    }
+                }
+            },
+            "required": [
+                "ids"
+            ]
+        },
+        {
+            "properties": {
+                "collection": {
+                    "description": "db collection name",
+                    "type": "string"
+                },
+                "draft": {
+                    "description": "whether the result should be saved as draft",
+                    "type": "boolean",
+                    "default": true
+                }
+            },
+            "required": [
+                "collection",
+                "draft"
+            ]
+        }
+    ]
+}

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

@@ -0,0 +1,25 @@
+{
+    "$id": "workflow/unit/io/object-storage",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "object_storage io schema",
+    "type": "object",
+    "allof": [
+        {
+            "$ref": "../../../core/reusable/file_metadata.json"
+        }
+    ],
+    "properties": {
+        "objectData": {
+            "$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",
+            "default": false
+        }
+    },
+    "required": [
+        "objectData",
+        "basename"
+    ]
+}

package/schema/workflow/unit/io.json

@@ -0,0 +1,53 @@
+{
+    "$id": "workflow/unit/io",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "data IO unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "io"
+            ]
+        },
+        "subtype": {
+            "enum": [
+                "input",
+                "output",
+                "dataFrame"
+            ]
+        },
+        "source": {
+            "enum": [
+                "api",
+                "db",
+                "object_storage"
+            ]
+        },
+        "input": {
+            "type": "array",
+            "items": {
+                "anyOf": [
+                    {
+                        "$ref": "io/api.json"
+                    },
+                    {
+                        "$ref": "io/db.json"
+                    },
+                    {
+                        "$ref": "io/object_storage.json"
+                    }
+                ]
+            }
+        }
+    },
+    "required": [
+        "subtype",
+        "source",
+        "input"
+    ]
+}

package/schema/workflow/unit/map.json

@@ -0,0 +1,67 @@
+{
+    "$id": "workflow/unit/map",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "map unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "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"
+            ]
+        }
+    },
+    "required": [
+        "input",
+        "workflowId"
+    ]
+}

package/schema/workflow/unit/processing.json

@@ -0,0 +1,34 @@
+{
+    "$id": "workflow/unit/processing",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "processing unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "processing"
+            ]
+        },
+        "operation": {
+            "description": "Contains information about the operation used.",
+            "type": "string"
+        },
+        "operationType": {
+            "description": "Contains information about the specific type of the operation used.",
+            "type": "string"
+        },
+        "inputData": {
+            "description": "unit input (type to be specified by the child units)"
+        }
+    },
+    "required": [
+        "operation",
+        "operationType",
+        "inputData"
+    ]
+}

package/schema/workflow/unit/reduce.json

@@ -0,0 +1,50 @@
+{
+    "$id": "workflow/unit/reduce",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "reduce unit schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../unit.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "reduce"
+            ]
+        },
+        "mapFlowchartId": {
+            "description": "corresponding map unit flowchart ID",
+            "type": "string"
+        },
+        "input": {
+            "description": "input information for reduce unit",
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "operation": {
+                        "description": "reduce operation, e.g. aggregate",
+                        "type": "string"
+                    },
+                    "arguments": {
+                        "description": "arguments which are passed to reduce operation function",
+                        "type": "array",
+                        "items": {
+                            "type": "string"
+                        }
+                    }
+                },
+                "required": [
+                    "operation",
+                    "arguments"
+                ]
+            }
+        }
+    },
+    "required": [
+        "mapFlowchartId",
+        "input"
+    ]
+}

package/schema/workflow/unit/runtime/_runtime_item_full_object.json

@@ -0,0 +1,15 @@
+{
+    "$id": "workflow/unit/runtime/-runtime-item-full-object",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "full result schema",
+    "type": "object",
+    "properties": {
+        "name": {
+            "description": "The name of this item. e.g. 'my_custom_property. <OTHER FIELDS TO BE ADDED>'",
+            "type": "string"
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/workflow/unit/runtime/_runtime_item_name_object.json

@@ -0,0 +1,15 @@
+{
+    "$id": "workflow/unit/runtime/-runtime-item-name-object",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "name result schema",
+    "type": "object",
+    "properties": {
+        "name": {
+            "description": "The name of this item. e.g. scf_accuracy",
+            "type": "string"
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/workflow/unit/runtime/_runtime_item_string.json

@@ -0,0 +1,7 @@
+{
+    "$id": "workflow/unit/runtime/-runtime-item-string",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "RuntimeItemString",
+    "description": "name of runtime item in shortened notation",
+    "type": "string"
+}

package/schema/workflow/unit/runtime/runtime_item.json

@@ -0,0 +1,13 @@
+{
+    "$id": "workflow/unit/runtime/runtime-item",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "runtime item schema",
+    "oneOf": [
+        {
+            "$ref": "./_runtime_item_name_object.json"
+        },
+        {
+            "$ref": "./_runtime_item_string.json"
+        }
+    ]
+}