@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/schema/context_providers_directory/by_application/vasp_context_provider.json

@@ -12,11 +12,17 @@
         "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"
         }
     },
     "required": [
         "POSCAR",
-        "POSCAR_WITH_CONSTRAINTS"
+        "POSCAR_WITH_CONSTRAINTS",
+        "contextProviderName"
     ]
 }
 

package/schema/context_providers_directory/by_application/vasp_neb_context_provider.json

@@ -19,12 +19,18 @@
             "items": {
                 "type": "string"
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "vasp-neb",
+            "description": "Descriminator for AJV validator"
         }
     },
     "required": [
         "FIRST_IMAGE",
         "LAST_IMAGE",
-        "INTERMEDIATE_IMAGES"
+        "INTERMEDIATE_IMAGES",
+        "contextProviderName"
     ]
 }
 

package/schema/context_providers_directory/collinear_magnetization_context_provider.json

@@ -17,10 +17,19 @@
                     "value": {
                         "type": "number",
                         "title": "Starting magnetization",
-                        "minimum": -1.0,
-                        "maximum": 1.0
+                        "minimum": -1,
+                        "maximum": 1
+                    },
+                    "index": {
+                        "type": "integer",
+                        "title": "Index"
                     }
-                }
+                },
+                "required": [
+                    "atomicSpecies",
+                    "value",
+                    "index"
+                ]
             }
         },
         "isTotalMagnetization": {
@@ -31,5 +40,10 @@
             "type": "number",
             "title": "Total magnetization"
         }
-    }
+    },
+    "required": [
+        "startingMagnetization",
+        "isTotalMagnetization",
+        "totalMagnetization"
+    ]
 }

package/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/schema/context_providers_directory/points_grid_data_provider.json

@@ -6,12 +6,24 @@
     "type": "object",
     "properties": {
         "dimensions": {
-            "type": "array",
-            "items": {
-                "type": "number"
-            },
-            "minItems": 3,
-            "maxItems": 3
+            "anyOf": [
+                {
+                    "type": "array",
+                    "items": {
+                        "type": "number"
+                    },
+                    "minItems": 3,
+                    "maxItems": 3
+                },
+                {
+                    "type": "array",
+                    "items": {
+                        "type": "string"
+                    },
+                    "minItems": 3,
+                    "maxItems": 3
+                }
+            ]
         },
         "shifts": {
             "type": "array",
@@ -42,5 +54,10 @@
         "preferGridMetric": {
             "type": "boolean"
         }
-    }
+    },
+    "required": [
+        "dimensions",
+        "gridMetricType",
+        "gridMetricValue"
+    ]
 }

package/schema/context_providers_directory/points_path_data_provider.json

@@ -2,7 +2,7 @@
     "$id": "context-providers-directory/points-path-data-provider",
     "$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": {
@@ -12,8 +12,12 @@
                 "type": "string"
             },
             "steps": {
-                "type": "integer"
+                "type": "number"
             }
-        }
+        },
+        "required": [
+            "point",
+            "steps"
+        ]
     }
 }

package/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",
+        "properties": {
+            "point": {
+                "type": "string"
+            },
+            "steps": {
+                "type": "number"
+            },
+            "coordinates": {
+                "type": "array",
+                "items": {
+                    "type": "number",
+                    "minItems": 3,
+                    "maxItems": 3
+                }
+            }
+        },
+        "required": [
+            "point",
+            "steps",
+            "coordinates"
+        ]
+    }
+}

package/schema/job/base.json

@@ -7,6 +7,10 @@
         {
             "description": "in-memory entity",
             "$ref": "../in_memory_entity/named_defaultable_has_metadata.json"
+        },
+        {
+            "description": "Compute Property Schema",
+            "$ref": "./compute_property.json"
         }
     ],
     "properties": {
@@ -37,10 +41,6 @@
             "description": "The path to the working directory of this job, when the job originates from command-line",
             "type": "string"
         },
-        "compute": {
-            "description": "Job's compute parameters",
-            "$ref": "./compute.json"
-        },
         "_project": {
             "description": "Subset of the full information about the project that this job belongs to.",
             "$ref": "../system/entity_reference.json"
@@ -75,7 +75,6 @@
     },
     "required": [
         "status",
-        "compute",
         "_project"
     ]
 }

package/schema/job/compute.json

@@ -2,7 +2,7 @@
     "$id": "job/compute",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "compute arguments schema",
-    "description": "Custom keywords prefixed with validate correspond to custom validation methods implemented downstream",
+    "description": "Compute schema",
     "type": "object",
     "properties": {
         "queue": {

package/schema/job/compute_property.json

@@ -0,0 +1,15 @@
+{
+    "$id": "job/compute-property",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Compute Property Schema",
+    "type": "object",
+    "properties": {
+        "compute": {
+            "description": "Job's compute parameters",
+            "$ref": "./compute.json"
+        }
+    },
+    "required": [
+        "compute"
+    ]
+}

package/schema/material/material_properties.json

@@ -0,0 +1,65 @@
+{
+    "$id": "material/material-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material properties schema",
+    "description": "Domain-specific fields of a material entity, kept separate from generic in-memory-entity mixins (name, isDefault, etc.). Full entity schemas compose *_properties.json fragments via allOf (see material.json). The _properties filename suffix marks schemas that serve as the input for generated TypeScript entity mixins — MaterialSchemaMixin in @mat3ra/made, following the same pattern as ApplicationSchemaMixin in @mat3ra/ade (scripts/generate-mixins.ts and generateSchemaMixin in @mat3ra/code).",
+    "type": "object",
+    "properties": {
+        "formula": {
+            "description": "reduced chemical formula",
+            "type": "string"
+        },
+        "unitCellFormula": {
+            "description": "chemical formula based on the number of atoms of each element in the supercell",
+            "type": "string"
+        },
+        "basis": {
+            "description": "object containing an array of elements and coordinates in the supercell",
+            "$ref": "../properties_directory/structural/basis.json"
+        },
+        "lattice": {
+            "description": "object defining the lattice cell size and shape",
+            "$ref": "../properties_directory/structural/lattice.json"
+        },
+        "derivedProperties": {
+            "description": "object defining the lattice cell size and shape",
+            "$ref": "../properties_directory/derived_properties.json"
+        },
+        "external": {
+            "allOf": [
+                {
+                    "$ref": "../system/database_source.json"
+                },
+                {
+                    "$ref": "../apse/db/third_party_sources.json"
+                }
+            ]
+        },
+        "src": {
+            "description": "File information if material was exported from POSCAR, XYZ or UPF file.",
+            "$ref": "../system/file_source.json"
+        },
+        "scaledHash": {
+            "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
+            "type": "string"
+        },
+        "icsdId": {
+            "description": "Corresponding ICSD id of the material",
+            "type": "integer"
+        },
+        "isNonPeriodic": {
+            "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
+            "type": "boolean"
+        },
+        "consistencyChecks": {
+            "type": "array",
+            "items": {
+                "$ref": "consistency_check.json"
+            }
+        }
+    },
+    "required": [
+        "basis",
+        "lattice"
+    ]
+}

package/schema/material/metadata/boundary_conditions.json

@@ -0,0 +1,24 @@
+{
+    "$id": "material/metadata/boundary-conditions",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material metadata boundary conditions",
+    "type": "object",
+    "properties": {
+        "boundaryConditions": {
+            "type": "object",
+            "properties": {
+                "type": {
+                    "$ref": "../../apse/file/applications/espresso/7.2/pw.x/system.json#/properties/esm_bc"
+                },
+                "offset": {
+                    "type": "number"
+                }
+            },
+            "required": [
+                "type",
+                "offset"
+            ]
+        }
+    },
+    "additionalProperties": true
+}

package/schema/material/metadata/bulk_properties.json

@@ -0,0 +1,13 @@
+{
+    "$id": "material/metadata/bulk-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material metadata bulk properties",
+    "type": "object",
+    "properties": {
+        "bulkId": {
+            "description": "Source bulk material id used to generate the slab",
+            "type": "string"
+        }
+    },
+    "additionalProperties": true
+}

package/schema/material/metadata/slab_properties.json

@@ -0,0 +1,41 @@
+{
+    "$id": "material/metadata/slab-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material metadata slab properties",
+    "type": "object",
+    "properties": {
+        "isSlab": {
+            "description": "Whether the material was created as a surface slab",
+            "type": "boolean"
+        },
+        "h": {
+            "description": "Miller index h used to generate the slab",
+            "type": "number"
+        },
+        "k": {
+            "description": "Miller index k used to generate the slab",
+            "type": "number"
+        },
+        "l": {
+            "description": "Miller index l used to generate the slab",
+            "type": "number"
+        },
+        "thickness": {
+            "description": "Slab thickness in number of layers",
+            "type": "number"
+        },
+        "vacuumRatio": {
+            "description": "Vacuum fraction used when scaling the out-of-plane lattice vector",
+            "type": "number"
+        },
+        "vx": {
+            "description": "Termination vector component along a",
+            "type": "number"
+        },
+        "vy": {
+            "description": "Termination vector component along b",
+            "type": "number"
+        }
+    },
+    "additionalProperties": true
+}

package/schema/material/metadata.json

@@ -0,0 +1,27 @@
+{
+    "$id": "material/metadata",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "material metadata schema",
+    "type": "object",
+    "properties": {
+        "metadata": {
+            "type": "object",
+            "default": {},
+            "additionalProperties": true,
+            "anyOf": [
+                {
+                    "$ref": "metadata/boundary_conditions.json"
+                },
+                {
+                    "$ref": "metadata/slab_properties.json"
+                },
+                {
+                    "$ref": "metadata/bulk_properties.json"
+                }
+            ]
+        }
+    },
+    "required": [
+        "metadata"
+    ]
+}

package/schema/material.json

@@ -6,65 +6,13 @@
     "allOf": [
         {
             "description": "in-memory entity",
-            "$ref": "in_memory_entity/named_defaultable_has_metadata.json"
-        }
-    ],
-    "properties": {
-        "formula": {
-            "description": "reduced chemical formula",
-            "type": "string"
-        },
-        "unitCellFormula": {
-            "description": "chemical formula based on the number of atoms of each element in the supercell",
-            "type": "string"
-        },
-        "basis": {
-            "description": "object containing an array of elements and coordinates in the supercell",
-            "$ref": "properties_directory/structural/basis.json"
-        },
-        "lattice": {
-            "description": "object defining the lattice cell size and shape",
-            "$ref": "properties_directory/structural/lattice.json"
-        },
-        "derivedProperties": {
-            "description": "object defining the lattice cell size and shape",
-            "$ref": "properties_directory/derived_properties.json"
-        },
-        "external": {
-            "allOf": [
-                {
-                    "$ref": "system/database_source.json"
-                },
-                {
-                    "$ref": "apse/db/third_party_sources.json"
-                }
-            ]
+            "$ref": "in_memory_entity/named_defaultable.json"
         },
-        "src": {
-            "description": "File information if material was exported from POSCAR, XYZ or UPF file.",
-            "$ref": "system/file_source.json"
-        },
-        "scaledHash": {
-            "description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
-            "type": "string"
-        },
-        "icsdId": {
-            "description": "Corresponding ICSD id of the material",
-            "type": "integer"
-        },
-        "isNonPeriodic": {
-            "description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
-            "type": "boolean"
+        {
+            "$ref": "material/material_properties.json"
         },
-        "consistencyChecks": {
-            "type": "array",
-            "items": {
-                "$ref": "material/consistency_check.json"
-            }
+        {
+            "$ref": "material/metadata.json"
         }
-    },
-    "required": [
-        "basis",
-        "lattice"
     ]
 }

package/schema/method.json

@@ -18,7 +18,13 @@
         },
         "data": {
             "description": "additional data specific to method, eg. array of pseudopotentials",
-            "type": "object"
+            "type": "object",
+            "properties": {
+                "searchText": {
+                    "type": "string"
+                }
+            },
+            "additionalProperties": true
         }
     },
     "required": [

package/schema/model.json

@@ -16,7 +16,6 @@
             "$ref": "method.json"
         }
     },
-    "additionalProperties": true,
     "required": [
         "type",
         "subtype",

package/schema/models_directory/legacy/any.json

@@ -0,0 +1,20 @@
+{
+    "$id": "models-directory/legacy/any",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Any model schema",
+    "type": "object",
+    "oneOf": [
+        {
+            "$ref": "../../models_directory/legacy/dft.json"
+        },
+        {
+            "$ref": "../../models_directory/legacy/ml.json"
+        },
+        {
+            "$ref": "../../models_directory/legacy/unknown.json"
+        }
+    ],
+    "discriminator": {
+        "propertyName": "type"
+    }
+}

package/schema/models_directory/legacy/dft.json

@@ -1,12 +1,9 @@
 {
     "$id": "models-directory/legacy/dft",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "legacy model density functional theory",
+    "title": "DFT model schema",
     "type": "object",
     "allOf": [
-        {
-            "$ref": "../../model.json"
-        },
         {
             "oneOf": [
                 {
@@ -18,17 +15,38 @@
                 {
                     "$ref": "#/definitions/hybrid"
                 }
+            ],
+            "discriminator": {
+                "propertyName": "subtype"
+            }
+        },
+        {
+            "type": "object",
+            "properties": {
+                "type": {
+                    "const": "dft"
+                },
+                "subtype": {
+                    "type": "string"
+                },
+                "functional": {
+                    "type": "string"
+                },
+                "method": {
+                    "type": "object"
+                }
+            },
+            "required": [
+                "type"
             ]
         }
     ],
-    "properties": {
-        "type": {
-            "const": "dft"
-        }
-    },
     "definitions": {
         "lda": {
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "lda"
                 },
@@ -39,11 +57,23 @@
                         "vwn",
                         "other"
                     ]
+                },
+                "method": {
+                    "$ref": "../../method.json"
                 }
-            }
+            },
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ]
         },
         "gga": {
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "gga"
                 },
@@ -54,11 +84,23 @@
                         "pw91",
                         "other"
                     ]
+                },
+                "method": {
+                    "$ref": "../../method.json"
                 }
-            }
+            },
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ]
         },
         "hybrid": {
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "hybrid"
                 },
@@ -67,8 +109,17 @@
                         "b3lyp",
                         "hse06"
                     ]
+                },
+                "method": {
+                    "$ref": "../../method.json"
                 }
-            }
+            },
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ]
         }
     }
 }