@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

package/lib/js/schema/properties_directory/elemental/electronegativity.json

@@ -1,20 +0,0 @@
-{
-    "$id": "properties-directory/elemental/electronegativity",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "electronegativity",
-    "description": "electronegativity for the element (Pauling scale)",
-    "type": "object",
-    "required": [
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "electronegativity"
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/elemental/ionization_potential.json

@@ -1,31 +0,0 @@
-{
-    "$id": "properties-directory/elemental/ionization-potential",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ionization potential",
-    "description": "ionization potential for the element",
-    "type": "object",
-    "required": [
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "ionization_potential"
-            ]
-        },
-        "units": {
-            "enum": [
-                "kJ/mol",
-                "eV",
-                "J/mol",
-                "hartree",
-                "cm-1",
-                "rydberg",
-                "eV/atom"
-            ]
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/lib/js/schema/properties_directory/non_scalar/average_potential_profile.json

@@ -1,107 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/average-potential-profile",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "average potential profile schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "type": "object",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "z coordinate"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "km",
-                        "m",
-                        "pm",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "fractional",
-                        "crystal",
-                        "cartesian",
-                        "alat"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "type": "object",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "energy"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "average_potential_profile"
-            ]
-        },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
-        "xDataArray": {
-            "description": "array containing values of x Axis",
-            "type": "array"
-        },
-        "yDataSeries": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "1 dimension data series schema",
-            "type": "array",
-            "items": {
-                "type": "array",
-                "minItems": 1,
-                "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
-                }
-            }
-        }
-    }
-}

package/lib/js/schema/properties_directory/non_scalar/band_gaps.json

@@ -1,121 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/band-gaps",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "band gaps schema",
-    "description": "contains band gap values",
-    "type": "object",
-    "required": [
-        "name"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "band_gaps"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "band gap schema",
-                "type": "object",
-                "required": [
-                    "type",
-                    "value"
-                ],
-                "properties": {
-                    "kpointConduction": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "point schema",
-                        "type": "array",
-                        "minItems": 3,
-                        "maxItems": 3,
-                        "items": {
-                            "type": "number"
-                        }
-                    },
-                    "kpointValence": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "point schema",
-                        "type": "array",
-                        "minItems": 3,
-                        "maxItems": 3,
-                        "items": {
-                            "type": "number"
-                        }
-                    },
-                    "eigenvalueConduction": {
-                        "description": "eigenvalue at k-point in conduction band",
-                        "type": "number"
-                    },
-                    "eigenvalueValence": {
-                        "description": "eigenvalue at k-point in valence band",
-                        "type": "number"
-                    },
-                    "spin": {
-                        "type": "number"
-                    },
-                    "type": {
-                        "type": "string",
-                        "enum": [
-                            "direct",
-                            "indirect"
-                        ]
-                    },
-                    "units": {
-                        "enum": [
-                            "kJ/mol",
-                            "eV",
-                            "J/mol",
-                            "hartree",
-                            "cm-1",
-                            "rydberg",
-                            "eV/atom"
-                        ]
-                    },
-                    "value": {
-                        "type": "number"
-                    }
-                }
-            }
-        },
-        "eigenvalues": {
-            "type": "array",
-            "items": {
-                "type": "object",
-                "properties": {
-                    "kpoint": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "point schema",
-                        "type": "array",
-                        "minItems": 3,
-                        "maxItems": 3,
-                        "items": {
-                            "type": "number"
-                        }
-                    },
-                    "weight": {
-                        "type": "number"
-                    },
-                    "eigenvalues": {
-                        "type": "array",
-                        "items": {
-                            "type": "object",
-                            "properties": {
-                                "spin": {
-                                    "type": "number"
-                                },
-                                "energies": {
-                                    "type": "array"
-                                },
-                                "occupations": {
-                                    "type": "array"
-                                }
-                            }
-                        }
-                    }
-                }
-            }
-        }
-    }
-}

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

@@ -1,118 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/band-structure",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "band structure schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "kpoints"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "km",
-                        "m",
-                        "pm",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "fractional",
-                        "crystal",
-                        "cartesian",
-                        "alat"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "energy"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "band_structure"
-            ]
-        },
-        "spin": {
-            "description": "spin of each band",
-            "type": "array",
-            "items": {
-                "type": "number",
-                "enum": [
-                    0.5,
-                    -0.5
-                ]
-            }
-        },
-        "legend": {
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "type": "array"
-        },
-        "xDataArray": {
-            "description": "array containing values of x Axis",
-            "type": "array"
-        },
-        "yDataSeries": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "1 dimension data series schema",
-            "type": "array",
-            "items": {
-                "type": "array",
-                "minItems": 1,
-                "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
-                }
-            }
-        }
-    }
-}

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

@@ -1,88 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/charge-density-profile",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "charge density profile schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "z coordinate"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "charge density"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "e/A"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "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"
-        },
-        "yDataSeries": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "1 dimension data series schema",
-            "type": "array",
-            "items": {
-                "type": "array",
-                "minItems": 1,
-                "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
-                }
-            }
-        }
-    }
-}

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

@@ -1,123 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/density-of-states",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "density of states schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "energy"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "kJ/mol",
-                        "eV",
-                        "J/mol",
-                        "hartree",
-                        "cm-1",
-                        "rydberg",
-                        "eV/atom"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "density of states"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "states/unitcell"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "density_of_states"
-            ]
-        },
-        "legend": {
-            "type": "array",
-            "description": "Legend of y Axis data series",
-            "minItems": 1,
-            "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).*$"
-                    },
-                    "spin": {
-                        "description": "spin of the electronic state",
-                        "type": "number",
-                        "enum": [
-                            0.5,
-                            -0.5
-                        ]
-                    }
-                }
-            }
-        },
-        "xDataArray": {
-            "description": "array containing values of x Axis",
-            "type": "array"
-        },
-        "yDataSeries": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "1 dimension data series schema",
-            "type": "array",
-            "items": {
-                "type": "array",
-                "minItems": 1,
-                "items": {
-                    "type": [
-                        "number",
-                        "string"
-                    ]
-                }
-            }
-        }
-    }
-}

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

@@ -1,65 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/dielectric-tensor",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "dielectric tensor property",
-    "description": "The real and imaginary parts of the diagonal elements of the dieletric tensor",
-    "type": "object",
-    "required": [
-        "name"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "dielectric_tensor"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "Dielectric Tensor",
-                "type": "object",
-                "required": [
-                    "part",
-                    "frequencies",
-                    "components"
-                ],
-                "description": "Schema for a function of frequency yielding a nx3 matrix",
-                "properties": {
-                    "part": {
-                        "description": "Real or imaginary part of the dielectric tensor component",
-                        "type": "string",
-                        "enum": [
-                            "real",
-                            "imaginary"
-                        ]
-                    },
-                    "spin": {
-                        "type": "number"
-                    },
-                    "frequencies": {
-                        "description": "Frequencies",
-                        "type": "array",
-                        "items": {
-                            "type": "number"
-                        }
-                    },
-                    "components": {
-                        "description": "Matrix with 3 columns, e.g. x, y, z",
-                        "type": "array",
-                        "items": {
-                            "$schema": "http://json-schema.org/draft-07/schema#",
-                            "title": "array of 3 number elements schema",
-                            "type": "array",
-                            "minItems": 3,
-                            "maxItems": 3,
-                            "items": {
-                                "type": "number"
-                            }
-                        }
-                    }
-                }
-            }
-        }
-    }
-}