added schema for material fingerprint primary descriptors

example/job.json

@@ -1,9 +1,11 @@
 {
     "status": "pre-submission",
     "mode": "normal",
-    "_material": {
-        "...": "include(job/_material.json)"
-    },
+    "_materials": [
+        {
+            "...": "include(job/_material.json)"
+        }
+    ],
     "compute": {
         "...": "include(job/compute.json)"
     },

example/material/fingerprint.json

@@ -0,0 +1,12 @@
+{
+    "primary": [
+        {
+            "...": "include(fingerprint/primary.json)"
+        }
+    ],
+    "secondary": [
+        {
+            "...": "include(characteristic.json)"
+        }
+    ]
+}

example/material/fingerprint/primary.json

@@ -0,0 +1,7 @@
+{
+    "type": "compound-specific",
+    "subtype": "numeric",
+    "category": "stoichiometric",
+    "name": "p_norms",
+    "...": "include(primary/p_norms.json)"
+}

example/material/fingerprint/primary/compound_specific_array.json

@@ -0,0 +1,21 @@
+{
+    "name": "p_norms",
+    "data": [
+        {
+            "name": "p03",
+            "value": 0.693
+        },
+        {
+            "name": "p05",
+            "value": 0.671
+        },
+        {
+            "name": "p07",
+            "value": 0.667
+        },
+        {
+            "name": "p09",
+            "value": 0.667
+        }
+    ]
+}

example/material/fingerprint/primary/p_norms.json

@@ -0,0 +1,3 @@
+{
+    "...": "include(compound_specific_array.json)"
+}

example/material/structure/elements.json

@@ -0,0 +1,3 @@
+{
+    "...": "include(atomic_data.json)"
+}

example/material/structure/lattice_bravais.json

@@ -1,6 +1,6 @@
 {
-    "name": "lattice_bravais",
     "type": "CUB",
+    "name": "lattice_bravais",
     "a": 5.14,
     "b": 5.14,
     "c": 5.14,

schema/job.json

@@ -73,9 +73,12 @@
             "description": "Subset of the full information about the project that this job belongs to. Included for quick access in search.",
             "$ref": "file:job/_project.json"
         },
-        "_material": {
+        "_materials": {
             "description": "Subset of the full information about the materials used inside this job.",
-            "$ref": "file:job/_material.json"
+            "type": "array",
+            "items": {
+                "$ref": "file:job/_material.json"
+            }
         },
         "version": {
             "description": "Job's schema version. Used to distinct between different schemas.",

schema/material/fingerprint.json

@@ -0,0 +1,25 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "material fingerprint schema",
+    "description": "collection of descriptors with information about materials structure, composition and characteristics required for performing advanced ML tasks",
+    "properties": {
+        "primary": {
+            "type": "array",
+            "description": "descriptors related to structure, stoichiometry and physical reference data of materials. Calculated on-the-fly ",
+            "items": {
+                "$ref": "file:fingerprint/primary.json"
+            }
+        },
+        "secondary": {
+            "type": "array",
+            "description": "characteristic properties",
+            "items": {
+                "$ref": "file:characteristic.json"
+            }
+        }
+    },
+    "required": [
+        "primary",
+        "secondary"
+    ]
+}

schema/material/fingerprint/_primary.json

@@ -0,0 +1,32 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "primary descriptor category schema",
+    "description": "type/subtype each primary descriptor belongs to",
+    "properties": {
+        "type": {
+            "type": "string",
+            "enum": [
+                "element-specific",
+                "compound-specific"
+            ]
+        },
+        "subtype": {
+            "description": "type of descriptor, whether it is a number or category",
+            "type": "string",
+            "enum": [
+                "numeric",
+                "nominal",
+                "ordinal"
+            ]
+        },
+        "category": {
+            "type": "string",
+            "enum": [
+                "chemical",
+                "stoichiometric",
+                "structural",
+                "electronic"
+            ]
+        }
+    }
+}

schema/material/fingerprint/primary.json

@@ -0,0 +1,56 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "primary descriptors schema",
+    "description": "collection of stoichiometric, structural, physical, electronic and chemical",
+    "allOf": [
+        {
+            "$ref": "file:_primary.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "description": "Name of the descriptor",
+            "type": "string",
+            "enum": [
+                "local_environment",
+                "element_spin_state",
+                "valence_orbital_occupancy",
+                "p_norms",
+                "elemental_composition",
+                "crystal_cell_type",
+                "material_type",
+                "is_relaxed",
+                "avg_atom_volume"
+            ]
+        }
+    },
+    "oneOf": [
+        {
+            "$ref": "file:primary/local_environment.json"
+        },
+        {
+            "$ref": "file:primary/element_spin_state.json"
+        },
+        {
+            "$ref": "file:primary/valence_orbital_occupancy.json"
+        },
+        {
+            "$ref": "file:primary/p_norms.json"
+        },
+        {
+            "$ref": "file:primary/elemental_composition.json"
+        },
+        {
+            "$ref": "file:primary/crystal_cell_type.json"
+        },
+        {
+            "$ref": "file:primary/material_type.json"
+        },
+        {
+            "$ref": "file:primary/is_relaxed.json"
+        },
+        {
+            "$ref": "file:primary/avg_atom_volume.json"
+        }
+    ]
+}

schema/material/fingerprint/primary/_compound_specific.json

@@ -0,0 +1,19 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "compound specific descriptors schema",
+    "description": "applicable for nominal/ordinal/numeric value types",
+    "properties": {
+        "name": {
+            "description": "name of the descriptor",
+            "type": "string"
+        },
+        "value": {
+            "description": "value of the descriptor",
+            "type": [
+                "string",
+                "number",
+                "boolean"
+            ]
+        }
+    }
+}

schema/material/fingerprint/primary/_compound_specific_array.json

@@ -0,0 +1,27 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "compound-specific descriptor array schema",
+    "description": "multiple elements related to compound-specific descriptor. Example: p-norms",
+    "properties": {
+        "name": {
+            "description": "name of the descriptor",
+            "type": "string"
+        },
+        "data": {
+            "description": "compound-specific descriptor data in an array",
+            "type": "array",
+            "items": {
+                "properties": {
+                    "name": {
+                        "description": "variable name",
+                        "type": "string"
+                    },
+                    "value": {
+                        "description": "the value for the corresponding elemental property",
+                        "type": "number"
+                    }
+                }
+            }
+        }
+    }
+}

schema/material/fingerprint/primary/_element_specific.json

@@ -0,0 +1,23 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "element specific descriptors schema",
+    "description": "applicable for nominal/ordinal/numeric value types",
+    "properties": {
+        "elements": {
+            "description": "elements in a material and corresponding descriptor value",
+            "type": "array",
+            "items": {
+                "properties": {
+                    "name": {
+                        "description": "element symbol. Eg: Si",
+                        "type": "string"
+                    },
+                    "value": {
+                        "description": "elemental property value",
+                        "type": "string"
+                    }
+                }
+            }
+        }
+    }
+}

schema/material/fingerprint/primary/avg_atom_volume.json

@@ -0,0 +1,23 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Structural descriptor - average volume per atom schema",
+    "description": "Total volume divided by number of atoms. Units: 1/Ang**3 ",
+    "allOf": [
+        {
+            "ref": "_compound_specific.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "avg_atom_volume"
+            ]
+        },
+        "units": {
+            "type": "string",
+            "enum": [
+                "1/angstrom^3"
+            ]
+        }
+    }
+}

schema/material/fingerprint/primary/crystal_cell_type.json

@@ -0,0 +1,25 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Structural descriptor - representation of crsytal lattice",
+    "description": "primitive or conventional or supercell. Representation differentiates between two materials with similiar composition.",
+    "allOf": [
+        {
+            "ref": "_compound_specific.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "crystal_cell_type"
+            ]
+        },
+        "value": {
+            "description": "cell representation",
+            "enum": [
+                "primitive",
+                "supercell",
+                "conventional"
+            ]
+        }
+    }
+}

schema/material/fingerprint/primary/element_spin_state.json

@@ -0,0 +1,29 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "element spin state schema schema",
+    "description": "spin state of each element in the material",
+    "allOf": [
+        {
+            "ref": "_element_specific.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "element_spin_state"
+            ]
+        },
+        "elements": {
+            "items": {
+                "value": {
+                    "description": "high and low spin states correspond to states with max number of unpaired electrons with same spin and maximum number of paired spins respectively.",
+                    "enum": [
+                        "high",
+                        "intermediate",
+                        "low"
+                    ]
+                }
+            }
+        }
+    }
+}

schema/material/fingerprint/primary/elemental_composition.json

@@ -0,0 +1,17 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "stocihiometric descriptor, elemental composition schema",
+    "description": "composition of each element in the material",
+    "allOf": [
+        {
+            "ref": "_compound_specific_array.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "elemental_composition"
+            ]
+        }
+    }
+}

schema/material/fingerprint/primary/is_relaxed.json

@@ -0,0 +1,21 @@
+{
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "Structural descriptor - identifies whether a structure is at equilibrium",
+    "description": "Differentiates structures with similar composition but different characteristics",
+    "allOf": [
+        {
+            "ref": "_compound_specific.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "is_relaxed"
+            ]
+        },
+        "value": {
+            "description": "Identifies a equilibrium structure.",
+            "type": "boolean"
+        }
+    }
+}