@mat3ra/esse 2023.12.25-2

package/schema/models_directory/lda.json

@@ -0,0 +1,42 @@
+{
+    "$id": "models-directory/lda",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "model local density approximation",
+    "allOf": [
+        {
+            "$ref": "../model/model_without_method.json"
+        }
+    ],
+    "properties": {
+        "categories": {
+            "$ref": "../models_category/pb/qm/dft/ksdft/lda.json"
+        },
+        "parameters": {
+            "allOf": [
+                {
+                    "$ref": "../model/mixins/dft/lda_functional.json"
+                },
+                {
+                    "anyOf": [
+                        {
+                            "$ref": "../model/mixins/spin_orbit_coupling.json"
+                        },
+                        {
+                            "$ref": "../model/mixins/dispersion_correction.json"
+                        },
+                        {
+                            "$ref": "../model/mixins/spin_polarization.json"
+                        },
+                        {
+                            "$ref": "../model/mixins/hubbard.json"
+                        }
+                    ]
+                }
+            ]
+        }
+    },
+    "required": [
+        "categories",
+        "parameters"
+    ]
+}

package/schema/models_directory/legacy/dft.json

@@ -0,0 +1,81 @@
+{
+    "$id": "models-directory/legacy/dft",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "legacy model density functional theory",
+    "allOf": [
+        {
+            "$ref": "../../model.json"
+        },
+        {
+            "oneOf": [
+                {
+                    "$ref": "#/definitions/lda"
+                },
+                {
+                    "$ref": "#/definitions/gga"
+                },
+                {
+                    "$ref": "#/definitions/hybrid"
+                }
+            ]
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "dft"
+            ]
+        }
+    },
+    "definitions": {
+        "lda": {
+            "properties": {
+                "subtype": {
+                    "enum": [
+                        "lda"
+                    ]
+                },
+                "functional": {
+                    "enum": [
+                        "pz",
+                        "pw",
+                        "vwn",
+                        "other"
+                    ]
+                }
+            }
+        },
+        "gga": {
+            "properties": {
+                "subtype": {
+                    "enum": [
+                        "gga"
+                    ]
+                },
+                "functional": {
+                    "enum": [
+                        "pbe",
+                        "pbesol",
+                        "pw91",
+                        "other"
+                    ]
+                }
+            }
+        },
+        "hybrid": {
+            "properties": {
+                "subtype": {
+                    "enum": [
+                        "hybrid"
+                    ]
+                },
+                "functional": {
+                    "enum": [
+                        "b3lyp",
+                        "hse06"
+                    ]
+                }
+            }
+        }
+    }
+}

package/schema/models_directory/legacy/ml.json

@@ -0,0 +1,22 @@
+{
+    "$id": "models-directory/legacy/ml",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "legacy model regression",
+    "allOf": [
+        {
+            "$ref": "../../model.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "ml"
+            ]
+        },
+        "subtype": {
+            "enum": [
+                "re"
+            ]
+        }
+    }
+}

package/schema/models_directory/legacy/unknown.json

@@ -0,0 +1,22 @@
+{
+    "$id": "models-directory/legacy/unknown",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "legacy model unknown",
+    "allOf": [
+        {
+            "$ref": "../../model.json"
+        }
+    ],
+    "properties": {
+        "type": {
+            "enum": [
+                "unknown"
+            ]
+        },
+        "subtype": {
+            "enum": [
+                "unknown"
+            ]
+        }
+    }
+}

package/schema/models_directory/mgga.json

@@ -0,0 +1,42 @@
+{
+    "$id": "models-directory/mgga",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "model meta generalized gradient approximation",
+    "allOf": [
+        {
+            "$ref": "../model/model_without_method.json"
+        }
+    ],
+    "properties": {
+        "categories": {
+            "$ref": "../models_category/pb/qm/dft/ksdft/mgga.json"
+        },
+        "parameters": {
+            "allOf": [
+                {
+                    "$ref": "../model/mixins/dft/mgga_functional.json"
+                },
+                {
+                    "anyOf": [
+                        {
+                            "$ref": "../model/mixins/spin_orbit_coupling.json"
+                        },
+                        {
+                            "$ref": "../model/mixins/dispersion_correction.json"
+                        },
+                        {
+                            "$ref": "../model/mixins/spin_polarization.json"
+                        },
+                        {
+                            "$ref": "../model/mixins/hubbard.json"
+                        }
+                    ]
+                }
+            ]
+        }
+    },
+    "required": [
+        "categories",
+        "parameters"
+    ]
+}

package/schema/models_directory/re.json

@@ -0,0 +1,23 @@
+{
+    "$id": "models-directory/re",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "model regression",
+    "description": "machine learning model type/subtype schema",
+    "allOf": [
+        {
+            "$ref": "../model/model_without_method.json"
+        }
+    ],
+    "properties": {
+        "categories": {
+            "$ref": "../models_category/st/det/ml/re.json"
+        },
+        "parameters": {
+            "type": "object"
+        }
+    },
+    "required": [
+        "categories",
+        "parameters"
+    ]
+}

package/schema/project.json

@@ -0,0 +1,40 @@
+{
+    "$id": "project",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "project schema",
+    "type": "object",
+    "allOf": [
+        {
+            "description": "in-memory entity",
+            "$ref": "in_memory_entity/named_defaultable_has_metadata.json"
+        }
+    ],
+    "properties": {
+        "gid": {
+            "description": "project GID",
+            "type": "number"
+        },
+        "clusterBasedChargeRates": {
+            "description": "charge rates info for project",
+            "type": "array",
+            "items": {
+                "type": "object",
+                "properties": {
+                    "rate": {
+                        "type": "number"
+                    },
+                    "timestamp": {
+                        "type": "number"
+                    },
+                    "hostname": {
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "isExternal": {
+            "type": "boolean",
+            "default": false
+        }
+    }
+}

package/schema/properties_directory/derived_properties.json

@@ -0,0 +1,31 @@
+{
+    "$id": "properties-directory/derived-properties",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "derived properties schema",
+    "type": "array",
+    "items": {
+        "anyOf": [
+            {
+                "$ref": "structural/volume.json"
+            },
+            {
+                "$ref": "structural/density.json"
+            },
+            {
+                "$ref": "structural/symmetry.json"
+            },
+            {
+                "$ref": "structural/elemental_ratio.json"
+            },
+            {
+                "$ref": "structural/p-norm.json"
+            },
+            {
+                "$ref": "structural/inchi.json"
+            },
+            {
+                "$ref": "structural/inchi_key.json"
+            }
+        ]
+    }
+}

package/schema/properties_directory/electronic_configuration.json

@@ -0,0 +1,16 @@
+{
+    "$id": "properties-directory/electronic-configuration",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "electronic configuration schema",
+    "type": "object",
+    "properties": {
+        "charge": {
+            "description": "total charge of the molecular system",
+            "type": "integer"
+        },
+        "multiplicity": {
+            "description": "calculated as 2S+1, with S is the total spin angular momentum",
+            "type": "integer"
+        }
+    }
+}

package/schema/properties_directory/elemental/atomic_radius.json

@@ -0,0 +1,21 @@
+{
+    "$id": "properties-directory/elemental/atomic-radius",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "atomic radius",
+    "description": "atomic radius",
+    "allOf": [
+        {
+            "$ref": "../../core/primitive/scalar.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "atomic_radius"
+            ]
+        },
+        "units": {
+            "$ref": "../../definitions/units.json#/length"
+        }
+    }
+}

package/schema/properties_directory/elemental/electronegativity.json

@@ -0,0 +1,18 @@
+{
+    "$id": "properties-directory/elemental/electronegativity",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "electronegativity",
+    "description": "electronegativity for the element (Pauling scale)",
+    "allOf": [
+        {
+            "$ref": "../../core/primitive/scalar.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "electronegativity"
+            ]
+        }
+    }
+}

package/schema/properties_directory/elemental/ionization_potential.json

@@ -0,0 +1,21 @@
+{
+    "$id": "properties-directory/elemental/ionization-potential",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "ionization potential",
+    "description": "ionization potential for the element",
+    "allOf": [
+        {
+            "$ref": "../../core/primitive/scalar.json"
+        }
+    ],
+    "properties": {
+        "name": {
+            "enum": [
+                "ionization_potential"
+            ]
+        },
+        "units": {
+            "$ref": "../../definitions/units.json#/energy"
+        }
+    }
+}

package/schema/properties_directory/non-scalar/average_potential_profile.json

@@ -0,0 +1,41 @@
+{
+    "$id": "properties-directory/non-scalar/average-potential-profile",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "average potential profile schema",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "z coordinate"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/length"
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/energy"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "average_potential_profile"
+            ]
+        }
+    }
+}

package/schema/properties_directory/non-scalar/band_gaps.json

@@ -0,0 +1,51 @@
+{
+    "$id": "properties-directory/non-scalar/band-gaps",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "band gaps schema",
+    "description": "contains band gap values",
+    "properties": {
+        "name": {
+            "enum": [
+                "band_gaps"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "$ref": "../../core/reusable/band_gap.json"
+            }
+        },
+        "eigenvalues": {
+            "type": "array",
+            "items": {
+                "properties": {
+                    "kpoint": {
+                        "$ref": "../../core/abstract/point.json"
+                    },
+                    "weight": {
+                        "type": "number"
+                    },
+                    "eigenvalues": {
+                        "type": "array",
+                        "items": {
+                            "properties": {
+                                "spin": {
+                                    "type": "number"
+                                },
+                                "energies": {
+                                    "type": "array"
+                                },
+                                "occupations": {
+                                    "type": "array"
+                                }
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    },
+    "required": [
+        "name"
+    ]
+}

package/schema/properties_directory/non-scalar/band_structure.json

@@ -0,0 +1,52 @@
+{
+    "$id": "properties-directory/non-scalar/band-structure",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "band structure schema",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "kpoints"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/length"
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/energy"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "band_structure"
+            ]
+        },
+        "spin": {
+            "description": "spin of each band",
+            "type": "array",
+            "items": {
+                "type": "number",
+                "enum": [
+                    0.5,
+                    -0.5
+                ]
+            }
+        }
+    }
+}

package/schema/properties_directory/non-scalar/charge_density_profile.json

@@ -0,0 +1,38 @@
+{
+    "$id": "properties-directory/non-scalar/charge-density-profile",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "charge density profile schema",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "z coordinate"
+                    ]
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "charge density"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/chargeDensity"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "charge_density_profile"
+            ]
+        }
+    }
+}

package/schema/properties_directory/non-scalar/density_of_states.json

@@ -0,0 +1,70 @@
+{
+    "$id": "properties-directory/non-scalar/density-of-states",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "density of states schema",
+    "type": "object",
+    "allOf": [
+        {
+            "$ref": "../../core/abstract/2d_plot.json"
+        }
+    ],
+    "properties": {
+        "xAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "energy"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/energy"
+                }
+            }
+        },
+        "yAxis": {
+            "properties": {
+                "label": {
+                    "enum": [
+                        "density of states"
+                    ]
+                },
+                "units": {
+                    "$ref": "../../definitions/units.json#/electronicDOS"
+                }
+            }
+        },
+        "name": {
+            "enum": [
+                "density_of_states"
+            ]
+        },
+        "legend": {
+            "items": {
+                "type": "object",
+                "properties": {
+                    "element": {
+                        "description": "chemical element",
+                        "type": "string"
+                    },
+                    "index": {
+                        "description": "index inside sub-array of atoms of the same element type",
+                        "type": "integer"
+                    },
+                    "electronicState": {
+                        "description": "electronic character and shell of PDOS, such as `1s` or `s`, or `total`",
+                        "type": "string",
+                        "pattern": "^([1-5]{1})?(s|p|d|f|g).*$"
+                    },
+                    "spin": {
+                        "description": "spin of the electronic state",
+                        "type": "number",
+                        "enum": [
+                            0.5,
+                            -0.5
+                        ]
+                    }
+                }
+            }
+        }
+    }
+}

package/schema/properties_directory/non-scalar/dielectric_tensor.json

@@ -0,0 +1,22 @@
+{
+    "$id": "properties-directory/non-scalar/dielectric-tensor",
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "title": "dielectric tensor property",
+    "description": "The real and imaginary parts of the diagonal elements of the dieletric tensor",
+    "properties": {
+        "name": {
+            "enum": [
+                "dielectric_tensor"
+            ]
+        },
+        "values": {
+            "type": "array",
+            "items": {
+                "$ref": "../../core/reusable/dielectric_tensor_component.json"
+            }
+        }
+    },
+    "required": [
+        "name"
+    ]
+}