@mat3ra/esse 2026.5.18-3 → 2026.5.27-0

package/dist/js/schema/workflow/unit/condition.json

@@ -8,101 +8,20 @@
         "flowchartId",
         "input",
         "maxOccurrences",
+        "monitors",
+        "name",
+        "postProcessors",
+        "preProcessors",
+        "results",
         "statement",
         "then",
         "type"
     ],
-    "additionalProperties": true,
     "properties": {
-        "type": {
-            "const": "condition",
-            "description": "type of the unit",
-            "type": "string"
-        },
-        "input": {
-            "description": "Input information for condition.",
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "workflow unit input schema",
-                "type": "object",
-                "required": [
-                    "scope",
-                    "name"
-                ],
-                "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"
-                    }
-                }
-            }
-        },
-        "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"
-        },
         "_id": {
-            "type": "string",
-            "description": "entity identity"
-        },
-        "isDraft": {
-            "type": "boolean"
-        },
-        "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.",
+            "description": "entity identity",
             "type": "string"
         },
-        "enableRender": {
-            "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit",
-            "type": "boolean"
-        },
-        "context": {
-            "type": "object"
-        },
         "slug": {
             "description": "entity slug",
             "type": "string"
@@ -115,6 +34,10 @@
             "type": "string",
             "default": "2022.8.16"
         },
+        "name": {
+            "description": "entity name",
+            "type": "string"
+        },
         "isDefault": {
             "description": "Identifies that entity is defaultable",
             "type": "boolean",
@@ -125,30 +48,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "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",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "postProcessors": {
@@ -156,30 +68,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "monitors": {
@@ -187,30 +88,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "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",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "results": {
@@ -218,30 +108,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "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",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "tags": {
@@ -251,6 +130,17 @@
                 "type": "string"
             }
         },
+        "status": {
+            "type": "string",
+            "description": "Status of the unit.",
+            "enum": [
+                "idle",
+                "active",
+                "warning",
+                "error",
+                "finished"
+            ]
+        },
         "statusTrack": {
             "type": "array",
             "items": {
@@ -271,6 +161,73 @@
                     }
                 }
             }
+        },
+        "isDraft": {
+            "type": "boolean"
+        },
+        "type": {
+            "description": "type of the unit",
+            "type": "string",
+            "const": "condition"
+        },
+        "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"
+        },
+        "input": {
+            "description": "Input information for condition.",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "workflow unit input schema",
+                "type": "object",
+                "required": [
+                    "scope",
+                    "name"
+                ],
+                "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"
+                    }
+                }
+            }
+        },
+        "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"
         }
     }
 }

package/dist/js/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",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

package/dist/js/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",
+    "required": [
+        "materialHash"
+    ],
+    "properties": {
+        "materialHash": {
+            "type": "string"
+        }
+    }
+}

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

@@ -0,0 +1,63 @@
+{
+    "$id": "workflow/unit/context/item/boundaryConditions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "boundaryConditions context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "boundaryConditions"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Boundary Conditions Data Provider Schema",
+            "type": "object",
+            "properties": {
+                "type": {
+                    "type": "string",
+                    "enum": [
+                        "pbc",
+                        "bc1",
+                        "bc2",
+                        "bc3"
+                    ],
+                    "default": "pbc",
+                    "description": "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."
+                },
+                "offset": {
+                    "type": "number"
+                },
+                "electricField": {
+                    "type": "number",
+                    "title": "Electric Field (eV/A)"
+                },
+                "targetFermiEnergy": {
+                    "type": "number",
+                    "title": "Target Fermi Energy (eV)"
+                }
+            }
+        },
+        "extraData": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "extraData with materialHash schema",
+            "type": "object",
+            "required": [
+                "materialHash"
+            ],
+            "properties": {
+                "materialHash": {
+                    "type": "string"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        }
+    }
+}

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

@@ -0,0 +1,82 @@
+{
+    "$id": "workflow/unit/context/item/collinearMagnetization",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "collinearMagnetization context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "collinearMagnetization"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Collinear Magnetization Context Provider Schema",
+            "description": "Set starting magnetization, can have values in the range [-1, +1].",
+            "type": "object",
+            "required": [
+                "startingMagnetization",
+                "isTotalMagnetization",
+                "totalMagnetization"
+            ],
+            "properties": {
+                "startingMagnetization": {
+                    "type": "array",
+                    "items": {
+                        "type": "object",
+                        "required": [
+                            "atomicSpecies",
+                            "value",
+                            "index"
+                        ],
+                        "properties": {
+                            "atomicSpecies": {
+                                "type": "string",
+                                "title": "Atomic species"
+                            },
+                            "value": {
+                                "type": "number",
+                                "title": "Starting magnetization",
+                                "minimum": -1,
+                                "maximum": 1
+                            },
+                            "index": {
+                                "type": "integer",
+                                "title": "Index"
+                            }
+                        }
+                    }
+                },
+                "isTotalMagnetization": {
+                    "type": "boolean",
+                    "title": "Set total magnetization instead"
+                },
+                "totalMagnetization": {
+                    "type": "number",
+                    "title": "Total magnetization"
+                }
+            }
+        },
+        "extraData": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "extraData with materialHash schema",
+            "type": "object",
+            "required": [
+                "materialHash"
+            ],
+            "properties": {
+                "materialHash": {
+                    "type": "string"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        }
+    }
+}

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

@@ -0,0 +1,38 @@
+{
+    "$id": "workflow/unit/context/item/cutoffs",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "cutoffs context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "cutoffs"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Planewave Cutoffs Context Provider Schema",
+            "description": "Planewave cutoff parameters for electronic wavefunctions and density. Units are specific to simulation engine.",
+            "type": "object",
+            "properties": {
+                "wavefunction": {
+                    "type": "number"
+                },
+                "density": {
+                    "type": "number"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}

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

@@ -0,0 +1,48 @@
+{
+    "$id": "workflow/unit/context/item/dynamics",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "dynamics context item schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isEdited",
+        "data",
+        "extraData"
+    ],
+    "properties": {
+        "name": {
+            "type": "string",
+            "const": "dynamics"
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Ion Dynamics Context Provider Schema",
+            "description": "Important parameters for molecular dynamics calculation",
+            "type": "object",
+            "properties": {
+                "numberOfSteps": {
+                    "type": "integer",
+                    "title": "numberOfSteps"
+                },
+                "timeStep": {
+                    "type": "number",
+                    "title": "timeStep (Hartree a.u.)"
+                },
+                "electronMass": {
+                    "type": "number",
+                    "title": "Effective electron mass"
+                },
+                "temperature": {
+                    "type": "number",
+                    "title": "Ionic temperature (K)"
+                }
+            }
+        },
+        "isEdited": {
+            "type": "boolean"
+        },
+        "extraData": {
+            "type": "object"
+        }
+    }
+}