@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/dist/js/example/workflow/unit/reduce.json

@@ -12,5 +12,9 @@
     "mapFlowchartId": "1",
     "name": "reduce",
     "status": "idle",
-    "type": "reduce"
+    "type": "reduce",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": []
 }

package/dist/js/example/workflow.json

@@ -27,6 +27,7 @@
                 "name": "espresso",
                 "shortName": "qe",
                 "summary": "Quantum Espresso",
+                "build": "GNU",
                 "version": "6.3",
                 "hasAdvancedComputeOptions": true,
                 "isUsingMaterial": true
@@ -40,7 +41,8 @@
                     "type": "pseudopotential"
                 },
                 "subtype": "gga",
-                "type": "dft"
+                "type": "dft",
+                "functional": "pbe"
             },
             "name": "Band Structure",
             "properties": [
@@ -52,23 +54,23 @@
                         "name": "espresso",
                         "shortName": "qe",
                         "summary": "Quantum Espresso",
+                        "build": "GNU",
                         "version": "6.3",
                         "hasAdvancedComputeOptions": true,
                         "isUsingMaterial": true
                     },
                     "compute": null,
                     "executable": {
+                        "name": "pw.x",
+                        "applicationName": "pw.x",
+                        "applicationVersion": "7.0",
                         "advancedComputeOptions": true,
-                        "applicationId": [
-                            "eaJepm4AWfqpaCw59"
-                        ],
                         "isDefault": true,
                         "monitors": [
                             {
                                 "name": "standard_output"
                             }
                         ],
-                        "name": "pw.x",
                         "postProcessors": [],
                         "preProcessors": [],
                         "results": [
@@ -78,20 +80,39 @@
                         ]
                     },
                     "flavor": {
-                        "executableId": "4987JFJ3kKbwvFSG7",
+                        "name": "pw_scf",
+                        "executableName": "pw.x",
+                        "applicationName": "pw.x",
+                        "applicationVersion": "7.0",
                         "input": [
                             {
+                                "name": "in.scf",
                                 "templateId": "dJ7HYz5pQ4AuN5qc9"
                             }
                         ],
-                        "name": "pw_scf"
+                        "postProcessors": [],
+                        "preProcessors": [],
+                        "monitors": [],
+                        "results": []
                     },
                     "flowchartId": "execution",
                     "head": true,
                     "input": [
                         {
-                            "content": "K_POINTS automatic\n2 2 2 0 0 0",
-                            "name": "pw_scf.in"
+                            "template": {
+                                "name": "kpoints_grid",
+                                "executableName": "pw.x",
+                                "applicationName": "pw.x",
+                                "applicationVersion": "7.0",
+                                "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                                "contextProviders": [
+                                    {
+                                        "name": "KGridManagerMixin"
+                                    }
+                                ]
+                            },
+                            "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+                            "isManuallyChanged": false
                         }
                     ],
                     "monitors": [
@@ -112,11 +133,13 @@
                         }
                     ],
                     "status": "idle",
-                    "type": "execution"
+                    "type": "execution",
+                    "context": []
                 }
             ]
         }
     ],
+    "workflows": [],
     "tags": [
         "workflow"
     ],
@@ -125,7 +148,11 @@
             "_id": "LCthJ6E2QabYCZqf4",
             "flowchartId": "05c362dc27ff1bb98d16fd60",
             "type": "subworkflow",
-            "name": "subworkflow unit"
+            "name": "subworkflow unit",
+            "preProcessors": [],
+            "postProcessors": [],
+            "monitors": [],
+            "results": []
         }
     ]
 }

package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x/atomic_species.json

@@ -9,6 +9,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {

package/dist/js/schema/apse/file/applications/espresso/7.2/pw.x.json

@@ -1325,6 +1325,11 @@
                     "type": "array",
                     "items": {
                         "type": "object",
+                        "required": [
+                            "X",
+                            "Mass_X",
+                            "PseudoPot_X"
+                        ],
                         "additionalProperties": false,
                         "properties": {
                             "X": {

package/dist/js/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json

@@ -14,9 +14,15 @@
         "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
         "ATOMIC_SPECIES",
         "FUNCTIONAL",
-        "CARTESIAN"
+        "CARTESIAN",
+        "contextProviderName"
     ],
     "properties": {
+        "contextProviderName": {
+            "type": "string",
+            "const": "nwchem-total-energy",
+            "description": "Descriminator for AJV validator"
+        },
         "CHARGE": {
             "type": "integer",
             "description": "Total charge of the system."

package/dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json

@@ -15,7 +15,8 @@
         "CELL_PARAMETERS",
         "FIRST_IMAGE",
         "LAST_IMAGE",
-        "INTERMEDIATE_IMAGES"
+        "INTERMEDIATE_IMAGES",
+        "contextProviderName"
     ],
     "properties": {
         "IBRAV": {
@@ -33,6 +34,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {
@@ -54,6 +60,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {
@@ -176,19 +187,166 @@
             }
         },
         "FIRST_IMAGE": {
-            "type": "string",
-            "description": "Atomic positions block (ATOMIC_POSITIONS) for the first NEB image."
+            "type": "array",
+            "items": {
+                "type": "object",
+                "required": [
+                    "x",
+                    "y",
+                    "z"
+                ],
+                "additionalProperties": false,
+                "properties": {
+                    "X": {
+                        "type": "string",
+                        "description": "label of the atom as specified in ATOMIC_SPECIES"
+                    },
+                    "x": {
+                        "type": "number",
+                        "description": "atomic positions"
+                    },
+                    "y": {
+                        "type": "number",
+                        "description": "atomic positions"
+                    },
+                    "z": {
+                        "type": "number",
+                        "description": "atomic positions"
+                    },
+                    "if_pos(1)": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer one or zero",
+                        "type": "integer",
+                        "minimum": 0,
+                        "maximum": 1
+                    },
+                    "if_pos(2)": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer one or zero",
+                        "type": "integer",
+                        "minimum": 0,
+                        "maximum": 1
+                    },
+                    "if_pos(3)": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer one or zero",
+                        "type": "integer",
+                        "minimum": 0,
+                        "maximum": 1
+                    }
+                }
+            }
         },
         "LAST_IMAGE": {
-            "type": "string",
-            "description": "Atomic positions block (ATOMIC_POSITIONS) for the last NEB image."
+            "type": "array",
+            "items": {
+                "type": "object",
+                "required": [
+                    "x",
+                    "y",
+                    "z"
+                ],
+                "additionalProperties": false,
+                "properties": {
+                    "X": {
+                        "type": "string",
+                        "description": "label of the atom as specified in ATOMIC_SPECIES"
+                    },
+                    "x": {
+                        "type": "number",
+                        "description": "atomic positions"
+                    },
+                    "y": {
+                        "type": "number",
+                        "description": "atomic positions"
+                    },
+                    "z": {
+                        "type": "number",
+                        "description": "atomic positions"
+                    },
+                    "if_pos(1)": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer one or zero",
+                        "type": "integer",
+                        "minimum": 0,
+                        "maximum": 1
+                    },
+                    "if_pos(2)": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer one or zero",
+                        "type": "integer",
+                        "minimum": 0,
+                        "maximum": 1
+                    },
+                    "if_pos(3)": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "integer one or zero",
+                        "type": "integer",
+                        "minimum": 0,
+                        "maximum": 1
+                    }
+                }
+            }
         },
         "INTERMEDIATE_IMAGES": {
             "type": "array",
             "description": "Atomic positions blocks (ATOMIC_POSITIONS) for all intermediate NEB images.",
             "items": {
-                "type": "string"
+                "type": "array",
+                "items": {
+                    "type": "object",
+                    "required": [
+                        "x",
+                        "y",
+                        "z"
+                    ],
+                    "additionalProperties": false,
+                    "properties": {
+                        "X": {
+                            "type": "string",
+                            "description": "label of the atom as specified in ATOMIC_SPECIES"
+                        },
+                        "x": {
+                            "type": "number",
+                            "description": "atomic positions"
+                        },
+                        "y": {
+                            "type": "number",
+                            "description": "atomic positions"
+                        },
+                        "z": {
+                            "type": "number",
+                            "description": "atomic positions"
+                        },
+                        "if_pos(1)": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "integer one or zero",
+                            "type": "integer",
+                            "minimum": 0,
+                            "maximum": 1
+                        },
+                        "if_pos(2)": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "integer one or zero",
+                            "type": "integer",
+                            "minimum": 0,
+                            "maximum": 1
+                        },
+                        "if_pos(3)": {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "integer one or zero",
+                            "type": "integer",
+                            "minimum": 0,
+                            "maximum": 1
+                        }
+                    }
+                }
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "qe-neb",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

package/dist/js/schema/context_providers_directory/by_application/qe_pwx_base_context_provider.json

@@ -20,6 +20,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {
@@ -41,6 +46,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {

package/dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json

@@ -14,7 +14,8 @@
         "NTYP_WITH_LABELS",
         "ATOMIC_POSITIONS",
         "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
-        "CELL_PARAMETERS"
+        "CELL_PARAMETERS",
+        "contextProviderName"
     ],
     "properties": {
         "IBRAV": {
@@ -32,6 +33,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {
@@ -53,6 +59,11 @@
             "type": "array",
             "items": {
                 "type": "object",
+                "required": [
+                    "X",
+                    "Mass_X",
+                    "PseudoPot_X"
+                ],
                 "additionalProperties": false,
                 "properties": {
                     "X": {
@@ -173,6 +184,11 @@
                     }
                 }
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "qe-pwx",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

package/dist/js/schema/context_providers_directory/by_application/vasp_context_provider.json

@@ -6,7 +6,8 @@
     "type": "object",
     "required": [
         "POSCAR",
-        "POSCAR_WITH_CONSTRAINTS"
+        "POSCAR_WITH_CONSTRAINTS",
+        "contextProviderName"
     ],
     "properties": {
         "POSCAR": {
@@ -16,6 +17,11 @@
         "POSCAR_WITH_CONSTRAINTS": {
             "type": "string",
             "description": "POSCAR content for VASP including lattice, atom types, positions and constraints. May differ in how constraints are represented."
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "vasp",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

package/dist/js/schema/context_providers_directory/by_application/vasp_neb_context_provider.json

@@ -7,7 +7,8 @@
     "required": [
         "FIRST_IMAGE",
         "LAST_IMAGE",
-        "INTERMEDIATE_IMAGES"
+        "INTERMEDIATE_IMAGES",
+        "contextProviderName"
     ],
     "properties": {
         "FIRST_IMAGE": {
@@ -24,6 +25,11 @@
             "items": {
                 "type": "string"
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "vasp-neb",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

package/dist/js/schema/context_providers_directory/collinear_magnetization_context_provider.json

@@ -4,11 +4,21 @@
     "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",
@@ -19,6 +29,10 @@
                         "title": "Starting magnetization",
                         "minimum": -1,
                         "maximum": 1
+                    },
+                    "index": {
+                        "type": "integer",
+                        "title": "Index"
                     }
                 }
             }

package/dist/js/schema/context_providers_directory/non_collinear_magnetization_context_provider.json

@@ -37,6 +37,13 @@
             "type": "boolean",
             "title": "Set arbitrary spin angle"
         },
+        "isArbitrarySpinDirection": {
+            "type": "boolean",
+            "title": "Set arbitrary spin direction"
+        },
+        "lforcet": {
+            "type": "boolean"
+        },
         "spinAngles": {
             "type": "array",
             "items": {

package/dist/js/schema/context_providers_directory/points_grid_data_provider.json

@@ -4,14 +4,31 @@
     "title": "Points Grid Data Provider Schema",
     "description": "3D grid with shifts for k-point or q-point sampling.",
     "type": "object",
+    "required": [
+        "dimensions",
+        "gridMetricType",
+        "gridMetricValue"
+    ],
     "properties": {
         "dimensions": {
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
+            "anyOf": [
+                {
+                    "type": "array",
+                    "items": {
+                        "type": "number"
+                    },
+                    "minItems": 3,
+                    "maxItems": 3
+                },
+                {
+                    "type": "array",
+                    "items": {
+                        "type": "string"
+                    },
+                    "minItems": 3,
+                    "maxItems": 3
+                }
+            ]
         },
         "shifts": {
             "type": "array",

package/dist/js/schema/context_providers_directory/points_path_data_provider.json

@@ -2,17 +2,21 @@
     "$id": "context-providers-directory/points-path-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Points Path Data Provider Schema",
-    "description": "Path in reciprocal space for band structure calculations.",
+    "description": "Path in reciprocal space for band structure calculations. User-editable and persisted fields only (coordinates are derived at render time).",
     "type": "array",
     "minItems": 1,
     "items": {
         "type": "object",
+        "required": [
+            "point",
+            "steps"
+        ],
         "properties": {
             "point": {
                 "type": "string"
             },
             "steps": {
-                "type": "integer"
+                "type": "number"
             }
         }
     }

package/dist/js/schema/context_providers_directory/points_path_data_provider_rendering.json

@@ -0,0 +1,32 @@
+{
+    "$id": "context-providers-directory/points-path-data-provider-rendering",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Points Path Data Provider Rendering Schema",
+    "description": "Path in reciprocal space including derived Cartesian/fractional coordinates for template rendering. Not persisted on the context item.",
+    "type": "array",
+    "minItems": 1,
+    "items": {
+        "type": "object",
+        "required": [
+            "point",
+            "steps",
+            "coordinates"
+        ],
+        "properties": {
+            "point": {
+                "type": "string"
+            },
+            "steps": {
+                "type": "number"
+            },
+            "coordinates": {
+                "type": "array",
+                "items": {
+                    "type": "number",
+                    "minItems": 3,
+                    "maxItems": 3
+                }
+            }
+        }
+    }
+}

package/dist/js/schema/core/primitive/linked_list/named_node.json

@@ -17,7 +17,8 @@
         }
     },
     "required": [
-        "flowchartId"
+        "flowchartId",
+        "name"
     ],
     "properties": {
         "next": {

package/dist/js/schema/core/primitive/linked_list/named_node_in_group.json

@@ -17,7 +17,8 @@
         }
     },
     "required": [
-        "flowchartId"
+        "flowchartId",
+        "name"
     ],
     "properties": {
         "next": {