@mat3ra/esse 2025.11.25-0 → 2025.11.25-1

package/dist/js/schema/context_providers_directory/{boundary_conditions_provider.json → boundary_conditions_data_provider.json}

@@ -1,16 +1,22 @@
 {
-    "$id": "context-providers-directory/boundary-conditions-provider",
+    "$id": "context-providers-directory/boundary-conditions-data-provider",
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "Boundary Conditions Provider Schema",
     "type": "object",
     "properties": {
         "type": {
             "type": "string",
-            "title": "Type"
+            "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",
-            "title": "Offset (A)"
+            "type": "number"
         },
         "electricField": {
             "type": "number",

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

@@ -0,0 +1,35 @@
+{
+    "$id": "context-providers-directory/collinear-magnetization-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Collinear Magnetization Provider Schema",
+    "description": "Set starting magnetization, can have values in the range [-1, +1].",
+    "type": "object",
+    "properties": {
+        "startingMagnetization": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Atomic species"
+                    },
+                    "value": {
+                        "type": "number",
+                        "title": "Starting magnetization",
+                        "minimum": -1,
+                        "maximum": 1
+                    }
+                }
+            }
+        },
+        "isTotalMagnetization": {
+            "type": "boolean",
+            "title": "Set total magnetization instead"
+        },
+        "totalMagnetization": {
+            "type": "number",
+            "title": "Total magnetization"
+        }
+    }
+}

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

@@ -0,0 +1,36 @@
+{
+    "$id": "context-providers-directory/hubbard-j-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Hubbard J Provider Schema",
+    "description": "Hubbard parameters for DFT+U+J calculation.",
+    "type": "array",
+    "minItems": 1,
+    "items": {
+        "type": "object",
+        "properties": {
+            "paramType": {
+                "type": "string",
+                "title": "Species",
+                "enum": [
+                    "U",
+                    "J",
+                    "B",
+                    "E2",
+                    "E3"
+                ]
+            },
+            "atomicSpecies": {
+                "type": "string",
+                "title": "Species"
+            },
+            "atomicOrbital": {
+                "type": "string",
+                "title": "Orbital"
+            },
+            "value": {
+                "type": "number",
+                "title": "Value (eV)"
+            }
+        }
+    }
+}

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

@@ -0,0 +1,26 @@
+{
+    "$id": "context-providers-directory/hubbard-legacy-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Hubbard Legacy Provider Schema",
+    "description": "Hubbard parameters for DFT+U calculation.",
+    "type": "array",
+    "uniqueItems": true,
+    "minItems": 1,
+    "items": {
+        "type": "object",
+        "properties": {
+            "atomicSpecies": {
+                "type": "string",
+                "title": "Atomic species"
+            },
+            "atomicSpeciesIndex": {
+                "type": "integer",
+                "title": "Species index"
+            },
+            "hubbardUValue": {
+                "type": "number",
+                "title": "Hubbard U (eV)"
+            }
+        }
+    }
+}

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

@@ -0,0 +1,24 @@
+{
+    "$id": "context-providers-directory/hubbard-u-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Hubbard U Provider Schema",
+    "description": "Hubbard U parameters for DFT+U or DFT+U+V calculation.",
+    "type": "array",
+    "items": {
+        "type": "object",
+        "properties": {
+            "atomicSpecies": {
+                "type": "string",
+                "title": "Atomic species"
+            },
+            "atomicOrbital": {
+                "type": "string",
+                "title": "Atomic orbital"
+            },
+            "hubbardUValue": {
+                "type": "number",
+                "title": "Hubbard U (eV)"
+            }
+        }
+    }
+}

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

@@ -0,0 +1,41 @@
+{
+    "$id": "context-providers-directory/hubbard-v-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Hubbard V Provider Schema",
+    "description": "Hubbard V parameters for DFT+U+V calculation.",
+    "type": "array",
+    "minItems": 1,
+    "items": {
+        "type": "object",
+        "properties": {
+            "atomicSpecies": {
+                "type": "string",
+                "title": "Species 1"
+            },
+            "siteIndex": {
+                "type": "integer",
+                "title": "Site no 1"
+            },
+            "atomicOrbital": {
+                "type": "string",
+                "title": "Orbital 1"
+            },
+            "atomicSpecies2": {
+                "type": "string",
+                "title": "Species 2"
+            },
+            "siteIndex2": {
+                "type": "integer",
+                "title": "Site no 2"
+            },
+            "atomicOrbital2": {
+                "type": "string",
+                "title": "Orbital 2"
+            },
+            "hubbardVValue": {
+                "type": "number",
+                "title": "V (eV)"
+            }
+        }
+    }
+}

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

@@ -0,0 +1,25 @@
+{
+    "$id": "context-providers-directory/ion-dynamics-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Ion Dynamics 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)"
+        }
+    }
+}

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

@@ -0,0 +1,20 @@
+{
+    "$id": "context-providers-directory/ml-settings-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "ML Settings Provider Schema",
+    "description": "Settings important to machine learning runs.",
+    "type": "object",
+    "properties": {
+        "target_column_name": {
+            "type": "string"
+        },
+        "problem_category": {
+            "type": "string",
+            "enum": [
+                "regression",
+                "classification",
+                "clustering"
+            ]
+        }
+    }
+}

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

@@ -0,0 +1,14 @@
+{
+    "$id": "context-providers-directory/ml-train-test-split-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "ML Train Test Split Provider Schema",
+    "description": "Fraction held as the test set. For example, a value of 0.2 corresponds to an 80/20 train/test split.",
+    "type": "object",
+    "properties": {
+        "fraction_held_as_test_set": {
+            "type": "number",
+            "minimum": 0,
+            "maximum": 1
+        }
+    }
+}

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

@@ -0,0 +1,12 @@
+{
+    "$id": "context-providers-directory/neb-data-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "NEB Provider Schema",
+    "description": "Number of intermediate NEB images.",
+    "type": "object",
+    "properties": {
+        "nImages": {
+            "type": "number"
+        }
+    }
+}

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

@@ -0,0 +1,110 @@
+{
+    "$id": "context-providers-directory/non-collinear-magnetization-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Non Collinear Magnetization Provider Schema",
+    "description": "Non-collinear magnetization parameters including starting magnetization, spin angles, and constraints.",
+    "type": "object",
+    "properties": {
+        "isExistingChargeDensity": {
+            "type": "boolean",
+            "title": "Use existing charge density"
+        },
+        "isStartingMagnetization": {
+            "type": "boolean",
+            "title": "Set starting magnetization"
+        },
+        "startingMagnetization": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "index": {
+                        "type": "integer",
+                        "title": "Index"
+                    },
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Atomic species"
+                    },
+                    "value": {
+                        "type": "number",
+                        "title": "Starting magnetization"
+                    }
+                }
+            }
+        },
+        "isArbitrarySpinAngle": {
+            "type": "boolean",
+            "title": "Set arbitrary spin angle"
+        },
+        "spinAngles": {
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "index": {
+                        "type": "integer",
+                        "title": "Index"
+                    },
+                    "atomicSpecies": {
+                        "type": "string",
+                        "title": "Atomic species"
+                    },
+                    "angle1": {
+                        "type": "number",
+                        "title": "Angle1 (deg)"
+                    },
+                    "angle2": {
+                        "type": "number",
+                        "title": "Angle2 (deg)"
+                    }
+                }
+            }
+        },
+        "isConstrainedMagnetization": {
+            "type": "boolean",
+            "title": "Set constrained magnetization"
+        },
+        "constrainedMagnetization": {
+            "type": "object",
+            "properties": {
+                "constrainType": {
+                    "type": "string",
+                    "title": "Constrain type",
+                    "enum": [
+                        "none",
+                        "total",
+                        "atomic",
+                        "total direction",
+                        "atomic direction"
+                    ]
+                },
+                "lambda": {
+                    "type": "number",
+                    "title": "lambda"
+                }
+            }
+        },
+        "isFixedMagnetization": {
+            "type": "boolean",
+            "title": "Set Fixed magnetization (only applicable to constrained magnetization of 'total' type)"
+        },
+        "fixedMagnetization": {
+            "type": "object",
+            "properties": {
+                "x": {
+                    "type": "number",
+                    "title": "X-component"
+                },
+                "y": {
+                    "type": "number",
+                    "title": "Y-component"
+                },
+                "z": {
+                    "type": "number",
+                    "title": "Z-component"
+                }
+            }
+        }
+    }
+}

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

@@ -0,0 +1,15 @@
+{
+    "$id": "context-providers-directory/planewave-cutoffs-context-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Planewave Cutoffs 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"
+        }
+    }
+}

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

@@ -0,0 +1,46 @@
+{
+    "$id": "context-providers-directory/points-grid-data-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Points Grid Provider Schema",
+    "description": "3D grid with shifts for k-point or q-point sampling.",
+    "type": "object",
+    "properties": {
+        "dimensions": {
+            "type": "array",
+            "minItems": 3,
+            "maxItems": 3,
+            "items": {
+                "type": "number"
+            }
+        },
+        "shifts": {
+            "type": "array",
+            "minItems": 3,
+            "maxItems": 3,
+            "items": {
+                "type": "number"
+            }
+        },
+        "reciprocalVectorRatios": {
+            "type": "array",
+            "minItems": 3,
+            "maxItems": 3,
+            "items": {
+                "type": "number"
+            }
+        },
+        "gridMetricType": {
+            "type": "string",
+            "enum": [
+                "KPPRA",
+                "spacing"
+            ]
+        },
+        "gridMetricValue": {
+            "type": "number"
+        },
+        "preferGridMetric": {
+            "type": "boolean"
+        }
+    }
+}

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

@@ -0,0 +1,19 @@
+{
+    "$id": "context-providers-directory/points-path-data-provider",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Points Path Provider Schema",
+    "description": "Path in reciprocal space for band structure calculations.",
+    "type": "array",
+    "minItems": 1,
+    "items": {
+        "type": "object",
+        "properties": {
+            "point": {
+                "type": "string"
+            },
+            "steps": {
+                "type": "integer"
+            }
+        }
+    }
+}