@mat3ra/esse 2025.8.14-0 → 2025.10.8-0

package/dist/js/schema/properties_directory/non_scalar/band_structure.json

@@ -1,9 +1,11 @@
 {
     "$id": "properties-directory/non-scalar/band-structure",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "band structure schema",
+    "title": "Band structure property schema",
     "type": "object",
     "required": [
+        "name",
+        "spin",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -82,14 +84,22 @@
                 ]
             }
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -99,10 +109,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/charge_density_profile.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/charge-density-profile",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "charge density profile schema",
+    "title": "Charge density profile property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -60,14 +61,22 @@
                 "charge_density_profile"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -77,10 +86,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/density_of_states.json

@@ -1,9 +1,11 @@
 {
     "$id": "properties-directory/non-scalar/density-of-states",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "density of states schema",
+    "title": "Density of states property schema",
     "type": "object",
     "required": [
+        "legend",
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -71,8 +73,6 @@
         },
         "legend": {
             "type": "array",
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
             "items": {
                 "type": "object",
                 "properties": {
@@ -102,7 +102,20 @@
         },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -112,10 +125,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/dielectric_tensor.json

@@ -1,11 +1,12 @@
 {
     "$id": "properties-directory/non-scalar/dielectric-tensor",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "dielectric tensor property",
+    "title": "dielectric tensor property schema",
     "description": "The real and imaginary parts of the diagonal elements of the dieletric tensor",
     "type": "object",
     "required": [
-        "name"
+        "name",
+        "values"
     ],
     "properties": {
         "name": {

package/dist/js/schema/properties_directory/non_scalar/file_content.json

@@ -1,10 +1,11 @@
 {
     "$id": "properties-directory/non-scalar/file-content",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "file_content",
+    "title": "File content property schema",
     "type": "object",
     "required": [
         "name",
+        "filetype",
         "objectData"
     ],
     "properties": {

package/dist/js/schema/properties_directory/non_scalar/final_structure.json

@@ -0,0 +1,25 @@
+{
+    "$id": "properties-directory/non-scalar/final-structure",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Final structure property schema",
+    "type": "object",
+    "required": [
+        "name",
+        "isRelaxed",
+        "materialId"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "final_structure"
+            ]
+        },
+        "isRelaxed": {
+            "type": "boolean"
+        },
+        "materialId": {
+            "description": "Material's identity",
+            "type": "string"
+        }
+    }
+}

package/dist/js/schema/properties_directory/non_scalar/hubbard_u.json

@@ -1,11 +1,13 @@
 {
     "$id": "properties-directory/non-scalar/hubbard-u",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard U parameters",
+    "title": "Hubbard U parameters property schema",
     "description": "Hubbard U values in eV corresponding to atomic species, orbital and site number.",
     "type": "object",
     "required": [
-        "name"
+        "name",
+        "values",
+        "units"
     ],
     "properties": {
         "name": {

package/dist/js/schema/properties_directory/non_scalar/hubbard_v.json

@@ -1,17 +1,18 @@
 {
     "$id": "properties-directory/non-scalar/hubbard-v",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard V parameters",
+    "title": "Hubbard V parameters property schema",
     "description": "Hubbard V values corresponding to atomic pairs",
     "type": "object",
     "required": [
-        "name"
+        "name",
+        "units",
+        "values"
     ],
     "properties": {
         "name": {
             "enum": [
-                "hubbard_v",
-                "hubbard_v_nn"
+                "hubbard_v"
             ]
         },
         "units": {

package/dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json

@@ -1,16 +1,17 @@
 {
     "$id": "properties-directory/non-scalar/hubbard-v-nn",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard V parameters for nearest neighbors",
+    "title": "Hubbard V NN parameters property schema",
     "description": "Hubbard V value in eV for nearest neighbors used in hp.x output parsing",
     "type": "object",
     "required": [
-        "name"
+        "name",
+        "units",
+        "values"
     ],
     "properties": {
         "name": {
             "enum": [
-                "hubbard_v",
                 "hubbard_v_nn"
             ]
         },

package/dist/js/schema/properties_directory/non_scalar/is_relaxed.json

@@ -0,0 +1,25 @@
+{
+    "$id": "properties-directory/non-scalar/is-relaxed",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Is relaxed property schema",
+    "type": "object",
+    "required": [
+        "name",
+        "value",
+        "materialId"
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "is_relaxed"
+            ]
+        },
+        "value": {
+            "type": "boolean"
+        },
+        "materialId": {
+            "description": "Material's identity",
+            "type": "string"
+        }
+    }
+}

package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/phonon-dispersions",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "phonon band structure schema",
+    "title": "Phonon band structure property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -67,14 +68,22 @@
                 "phonon_dispersions"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -84,10 +93,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/phonon_dos.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/phonon-dos",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Phonon density of states schema",
+    "title": "Phonon density of states property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -67,14 +68,22 @@
                 "phonon_dos"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -84,10 +93,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/potential_profile.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/potential-profile",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "potential profile schema",
+    "title": "Potential profile property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -66,14 +67,22 @@
                 "potential_profile"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -83,10 +92,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/reaction-energy-profile",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "reaction energy profile schema",
+    "title": "Reaction energy profile property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -66,14 +67,22 @@
                 "reaction_energy_profile"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -83,10 +92,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }

package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json

@@ -1,8 +1,13 @@
 {
     "$id": "properties-directory/non-scalar/stress-tensor",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "stress tensor schema",
+    "title": "Stress tensor property schema",
     "type": "object",
+    "required": [
+        "name",
+        "value",
+        "units"
+    ],
     "properties": {
         "value": {
             "$schema": "http://json-schema.org/draft-07/schema#",

package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json

@@ -1,8 +1,11 @@
 {
     "$id": "properties-directory/non-scalar/total-energy-contributions",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "total energy contributions schema",
+    "title": "Total energy contributions property schema",
     "type": "object",
+    "required": [
+        "name"
+    ],
     "properties": {
         "temperatureEntropy": {
             "description": "product of temperature and configurational entropy",
@@ -23,7 +26,7 @@
                 }
             }
         },
-        "harrisFoulkes": {
+        "harris_foulkes": {
             "description": "non self-consitent energy based on an input charge density",
             "type": "object",
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -42,7 +45,26 @@
                 }
             }
         },
-        "oneElectron": {
+        "smearing": {
+            "description": "smearing energy",
+            "type": "object",
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "scalar schema",
+            "required": [
+                "value"
+            ],
+            "properties": {
+                "name": {
+                    "enum": [
+                        "smearing"
+                    ]
+                },
+                "value": {
+                    "type": "number"
+                }
+            }
+        },
+        "one_electron": {
             "description": "kinetic + pseudopotential energy",
             "type": "object",
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -99,7 +121,7 @@
                 }
             }
         },
-        "exchangeCorrelation": {
+        "exchange_correlation": {
             "description": "exchange and correlation energy per particle",
             "type": "object",
             "$schema": "http://json-schema.org/draft-07/schema#",

package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json

@@ -1,9 +1,10 @@
 {
     "$id": "properties-directory/non-scalar/vibrational-spectrum",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Vibrational spectrum schema",
+    "title": "Vibrational spectrum property schema",
     "type": "object",
     "required": [
+        "name",
         "xAxis",
         "xDataArray",
         "yAxis",
@@ -71,14 +72,22 @@
                 "vibrational_spectrum"
             ]
         },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
         "xDataArray": {
             "description": "array containing values of x Axis",
-            "type": "array"
+            "type": "array",
+            "items": {
+                "oneOf": [
+                    {
+                        "type": "number"
+                    },
+                    {
+                        "type": "array",
+                        "items": {
+                            "type": "number"
+                        }
+                    }
+                ]
+            }
         },
         "yDataSeries": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -88,10 +97,7 @@
                 "type": "array",
                 "minItems": 1,
                 "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
+                    "type": "number"
                 }
             }
         }