@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

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

@@ -1,67 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/file-content",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "file_content",
-    "type": "object",
-    "required": [
-        "name",
-        "objectData"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "file_content"
-            ]
-        },
-        "filetype": {
-            "description": "What kind of file this is, e.g. image / text",
-            "type": "string",
-            "enum": [
-                "image",
-                "text",
-                "csv"
-            ],
-            "$comment": "isGenerative:true"
-        },
-        "objectData": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "Object Storage Container Data",
-            "type": "object",
-            "properties": {
-                "CONTAINER": {
-                    "description": "Object storage container for the file",
-                    "type": "string"
-                },
-                "NAME": {
-                    "description": "Name of the file inside the object storage bucket",
-                    "type": "string"
-                },
-                "PROVIDER": {
-                    "description": "Object storage provider",
-                    "type": "string"
-                },
-                "REGION": {
-                    "description": "Region for the object container specified in Container",
-                    "type": "string"
-                },
-                "SIZE": {
-                    "description": "Size of the file in bytes",
-                    "type": "integer"
-                },
-                "TIMESTAMP": {
-                    "description": "Unix timestamp showing when the file was last modified",
-                    "type": "string"
-                }
-            }
-        },
-        "pathname": {
-            "description": "Relative path to the directory that contains the file.",
-            "type": "string"
-        },
-        "basename": {
-            "description": "Basename of the file",
-            "type": "string",
-            "$comment": "isGenerative:true"
-        }
-    }
-}

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

@@ -1,56 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/hubbard-u",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard U parameters",
-    "description": "Hubbard U values in eV corresponding to atomic species, orbital and site number.",
-    "type": "object",
-    "required": [
-        "name"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "hubbard_u"
-            ]
-        },
-        "units": {
-            "enum": [
-                "eV"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "type": "object",
-                "required": [
-                    "id",
-                    "atomicSpecies",
-                    "orbitalName",
-                    "value"
-                ],
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "Atomic data per orbital numeric",
-                "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.",
-                "properties": {
-                    "id": {
-                        "type": "integer",
-                        "description": "Site number or index in the lattice"
-                    },
-                    "atomicSpecies": {
-                        "type": "string",
-                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
-                        "description": "Example: Co1, Mn"
-                    },
-                    "orbitalName": {
-                        "type": "string",
-                        "pattern": "^[1-7][sSpPdDfF]$"
-                    },
-                    "value": {
-                        "type": "number",
-                        "description": "Value related to a specific property, e.g., Hubbard U, V etc."
-                    }
-                }
-            }
-        }
-    }
-}

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

@@ -1,75 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/hubbard-v",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard V parameters",
-    "description": "Hubbard V values corresponding to atomic pairs",
-    "type": "object",
-    "required": [
-        "name"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "hubbard_v",
-                "hubbard_v_nn"
-            ]
-        },
-        "units": {
-            "enum": [
-                "eV"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "type": "object",
-                "required": [
-                    "id",
-                    "id2",
-                    "atomicSpecies",
-                    "atomicSpecies2",
-                    "value"
-                ],
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "Atomic data per orbital pair numeric",
-                "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.",
-                "properties": {
-                    "id": {
-                        "type": "integer",
-                        "description": "Site number or index in the lattice"
-                    },
-                    "id2": {
-                        "type": "integer",
-                        "description": "Site number or index in the lattice of second site"
-                    },
-                    "atomicSpecies": {
-                        "type": "string",
-                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
-                        "description": "Example: Co1, Mn"
-                    },
-                    "atomicSpecies2": {
-                        "type": "string",
-                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
-                        "description": "Example: Co2, O"
-                    },
-                    "orbitalName": {
-                        "type": "string",
-                        "pattern": "^[1-7][sSpPdDfF]$"
-                    },
-                    "orbitalName2": {
-                        "type": "string",
-                        "pattern": "^[1-7][sSpPdDfF]$"
-                    },
-                    "distance": {
-                        "type": "number",
-                        "description": "Distance between two sites in Bohr."
-                    },
-                    "value": {
-                        "type": "number",
-                        "description": "Value related to a specific property, e.g., Hubbard U, V etc."
-                    }
-                }
-            }
-        }
-    }
-}

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

@@ -1,75 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/hubbard-v-nn",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Hubbard V parameters for nearest neighbors",
-    "description": "Hubbard V value in eV for nearest neighbors used in hp.x output parsing",
-    "type": "object",
-    "required": [
-        "name"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "hubbard_v",
-                "hubbard_v_nn"
-            ]
-        },
-        "units": {
-            "enum": [
-                "eV"
-            ]
-        },
-        "values": {
-            "type": "array",
-            "items": {
-                "type": "object",
-                "required": [
-                    "id",
-                    "id2",
-                    "atomicSpecies",
-                    "atomicSpecies2",
-                    "value"
-                ],
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "Atomic data per orbital pair numeric",
-                "description": "Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.",
-                "properties": {
-                    "id": {
-                        "type": "integer",
-                        "description": "Site number or index in the lattice"
-                    },
-                    "id2": {
-                        "type": "integer",
-                        "description": "Site number or index in the lattice of second site"
-                    },
-                    "atomicSpecies": {
-                        "type": "string",
-                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
-                        "description": "Example: Co1, Mn"
-                    },
-                    "atomicSpecies2": {
-                        "type": "string",
-                        "pattern": "^[a-zA-Z]{1,2}[\\d+]?$",
-                        "description": "Example: Co2, O"
-                    },
-                    "orbitalName": {
-                        "type": "string",
-                        "pattern": "^[1-7][sSpPdDfF]$"
-                    },
-                    "orbitalName2": {
-                        "type": "string",
-                        "pattern": "^[1-7][sSpPdDfF]$"
-                    },
-                    "distance": {
-                        "type": "number",
-                        "description": "Distance between two sites in Bohr."
-                    },
-                    "value": {
-                        "type": "number",
-                        "description": "Value related to a specific property, e.g., Hubbard U, V etc."
-                    }
-                }
-            }
-        }
-    }
-}

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

@@ -1,103 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/phonon-dispersions",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "phonon band structure schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "qpoints"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "km",
-                        "m",
-                        "pm",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "fractional",
-                        "crystal",
-                        "cartesian",
-                        "alat"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "frequency"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "cm-1",
-                        "THz",
-                        "meV"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "phonon_dispersions"
-            ]
-        },
-        "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/phonon_dos.json

@@ -1,95 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/phonon-dos",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "Phonon density of states schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "frequency"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "cm-1",
-                        "THz",
-                        "meV"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "Phonon DOS"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "enum": [
-                        "states/cm-1",
-                        "states/THz",
-                        "states/meV"
-                    ],
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "name": {
-            "enum": [
-                "phonon_dos"
-            ]
-        },
-        "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/potential_profile.json

@@ -1,94 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/potential-profile",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "potential 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": [
-                        "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": [
-                "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/reaction_energy_profile.json

@@ -1,94 +0,0 @@
-{
-    "$id": "properties-directory/non-scalar/reaction-energy-profile",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "reaction energy profile schema",
-    "type": "object",
-    "required": [
-        "xAxis",
-        "xDataArray",
-        "yAxis",
-        "yDataSeries"
-    ],
-    "properties": {
-        "xAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "reaction coordinate"
-                    ],
-                    "description": "label of an axis object",
-                    "type": "string"
-                },
-                "units": {
-                    "description": "units for an axis",
-                    "type": "string"
-                }
-            }
-        },
-        "yAxis": {
-            "type": "object",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "axis schema",
-            "required": [
-                "label"
-            ],
-            "properties": {
-                "label": {
-                    "enum": [
-                        "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": [
-                "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"
-        },
-        "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"
-                    ]
-                }
-            }
-        }
-    }
-}