@mat3ra/esse 2024.3.25-2 → 2024.3.25-4

package/dist/js/schema/model/categorized_model.json

@@ -0,0 +1,542 @@
+{
+    "$id": "model/categorized-model",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "categorized model",
+    "type": "object",
+    "required": [
+        "categories",
+        "method",
+        "parameters"
+    ],
+    "properties": {
+        "method": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "categorized method",
+            "type": "object",
+            "required": [
+                "units"
+            ],
+            "properties": {
+                "units": {
+                    "type": "array",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "categorized unit method",
+                        "type": "object",
+                        "properties": {
+                            "categories": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "Reusable categories schema",
+                                "description": "Used to categorize entities such as models and methods",
+                                "type": "object",
+                                "properties": {
+                                    "tier1": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "slugified entry or slug",
+                                        "description": "contains either object with slugified entry or slug only as a string",
+                                        "oneOf": [
+                                            {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "slugified entry",
+                                                "description": "container for machine- and human-readable identifier",
+                                                "type": "object",
+                                                "properties": {
+                                                    "name": {
+                                                        "description": "descriptive human-readable name of entry",
+                                                        "type": "string"
+                                                    },
+                                                    "slug": {
+                                                        "description": "machine-readable identifier",
+                                                        "type": "string"
+                                                    }
+                                                },
+                                                "required": [
+                                                    "name",
+                                                    "slug"
+                                                ]
+                                            },
+                                            {
+                                                "type": "string"
+                                            }
+                                        ]
+                                    },
+                                    "tier2": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "slugified entry or slug",
+                                        "description": "contains either object with slugified entry or slug only as a string",
+                                        "oneOf": [
+                                            {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "slugified entry",
+                                                "description": "container for machine- and human-readable identifier",
+                                                "type": "object",
+                                                "properties": {
+                                                    "name": {
+                                                        "description": "descriptive human-readable name of entry",
+                                                        "type": "string"
+                                                    },
+                                                    "slug": {
+                                                        "description": "machine-readable identifier",
+                                                        "type": "string"
+                                                    }
+                                                },
+                                                "required": [
+                                                    "name",
+                                                    "slug"
+                                                ]
+                                            },
+                                            {
+                                                "type": "string"
+                                            }
+                                        ]
+                                    },
+                                    "tier3": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "slugified entry or slug",
+                                        "description": "contains either object with slugified entry or slug only as a string",
+                                        "oneOf": [
+                                            {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "slugified entry",
+                                                "description": "container for machine- and human-readable identifier",
+                                                "type": "object",
+                                                "properties": {
+                                                    "name": {
+                                                        "description": "descriptive human-readable name of entry",
+                                                        "type": "string"
+                                                    },
+                                                    "slug": {
+                                                        "description": "machine-readable identifier",
+                                                        "type": "string"
+                                                    }
+                                                },
+                                                "required": [
+                                                    "name",
+                                                    "slug"
+                                                ]
+                                            },
+                                            {
+                                                "type": "string"
+                                            }
+                                        ]
+                                    },
+                                    "type": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "slugified entry or slug",
+                                        "description": "contains either object with slugified entry or slug only as a string",
+                                        "oneOf": [
+                                            {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "slugified entry",
+                                                "description": "container for machine- and human-readable identifier",
+                                                "type": "object",
+                                                "properties": {
+                                                    "name": {
+                                                        "description": "descriptive human-readable name of entry",
+                                                        "type": "string"
+                                                    },
+                                                    "slug": {
+                                                        "description": "machine-readable identifier",
+                                                        "type": "string"
+                                                    }
+                                                },
+                                                "required": [
+                                                    "name",
+                                                    "slug"
+                                                ]
+                                            },
+                                            {
+                                                "type": "string"
+                                            }
+                                        ]
+                                    },
+                                    "subtype": {
+                                        "$schema": "http://json-schema.org/draft-07/schema#",
+                                        "title": "slugified entry or slug",
+                                        "description": "contains either object with slugified entry or slug only as a string",
+                                        "oneOf": [
+                                            {
+                                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                                "title": "slugified entry",
+                                                "description": "container for machine- and human-readable identifier",
+                                                "type": "object",
+                                                "properties": {
+                                                    "name": {
+                                                        "description": "descriptive human-readable name of entry",
+                                                        "type": "string"
+                                                    },
+                                                    "slug": {
+                                                        "description": "machine-readable identifier",
+                                                        "type": "string"
+                                                    }
+                                                },
+                                                "required": [
+                                                    "name",
+                                                    "slug"
+                                                ]
+                                            },
+                                            {
+                                                "type": "string"
+                                            }
+                                        ]
+                                    }
+                                }
+                            },
+                            "parameters": {
+                                "description": "Instructive parameters defining the method",
+                                "type": "object"
+                            },
+                            "precision": {
+                                "description": "Object showing the actual possible precision based on theory and implementation",
+                                "type": "object"
+                            },
+                            "name": {
+                                "description": "entity name",
+                                "type": "string"
+                            },
+                            "path": {
+                                "$schema": "http://json-schema.org/draft-07/schema#",
+                                "title": "category path schema",
+                                "description": "TODO: Use regex once schema draft version has been updated",
+                                "type": "string"
+                            },
+                            "tags": {
+                                "description": "entity tags",
+                                "type": "array",
+                                "items": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
+                },
+                "name": {
+                    "description": "entity name",
+                    "type": "string"
+                },
+                "path": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "category path schema",
+                    "description": "TODO: Use regex once schema draft version has been updated",
+                    "type": "string"
+                },
+                "tags": {
+                    "description": "entity tags",
+                    "type": "array",
+                    "items": {
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "categories": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Reusable categories schema",
+            "description": "Used to categorize entities such as models and methods",
+            "type": "object",
+            "properties": {
+                "tier1": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "slugified entry or slug",
+                    "description": "contains either object with slugified entry or slug only as a string",
+                    "oneOf": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "tier2": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "slugified entry or slug",
+                    "description": "contains either object with slugified entry or slug only as a string",
+                    "oneOf": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "tier3": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "slugified entry or slug",
+                    "description": "contains either object with slugified entry or slug only as a string",
+                    "oneOf": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "type": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "slugified entry or slug",
+                    "description": "contains either object with slugified entry or slug only as a string",
+                    "oneOf": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "subtype": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "slugified entry or slug",
+                    "description": "contains either object with slugified entry or slug only as a string",
+                    "oneOf": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                }
+            }
+        },
+        "parameters": {
+            "type": "object",
+            "description": "Model parameters defined in-place or via model mixins"
+        },
+        "reference": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "literature reference schema",
+            "type": "object",
+            "properties": {
+                "type": {
+                    "enum": [
+                        "literature"
+                    ]
+                },
+                "doi": {
+                    "type": "string",
+                    "description": "Digital Object Identifier of the reference."
+                },
+                "isbn": {
+                    "type": "string",
+                    "description": "International Standard Book Number of the reference."
+                },
+                "issn": {
+                    "type": "string",
+                    "description": "International Standard Serial Number of the reference."
+                },
+                "url": {
+                    "type": "string",
+                    "description": "Internet address of the reference."
+                },
+                "title": {
+                    "type": "string",
+                    "description": "Title of the work."
+                },
+                "publisher": {
+                    "type": "string",
+                    "description": "Publisher of the work."
+                },
+                "journal": {
+                    "type": "string",
+                    "description": "Journal in which the work appeared."
+                },
+                "volume": {
+                    "type": "string",
+                    "description": "Volume of the series in which the work appeared."
+                },
+                "year": {
+                    "type": "string",
+                    "description": "Year in which the reference was published."
+                },
+                "issue": {
+                    "type": "string",
+                    "description": "Issue of the collection in which the work appeared."
+                },
+                "pages": {
+                    "type": "object",
+                    "description": "Start and end pages of the work.",
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "pages schema",
+                    "required": [
+                        "start"
+                    ],
+                    "properties": {
+                        "start": {
+                            "type": "string"
+                        },
+                        "end": {
+                            "type": "string"
+                        }
+                    }
+                },
+                "authors": {
+                    "type": "array",
+                    "description": "List of authors of the work.",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "experiment author schema",
+                        "type": "object",
+                        "required": [
+                            "first",
+                            "last"
+                        ],
+                        "properties": {
+                            "first": {
+                                "type": "string"
+                            },
+                            "middle": {
+                                "type": "string"
+                            },
+                            "last": {
+                                "type": "string"
+                            },
+                            "affiliation": {
+                                "type": "string"
+                            }
+                        }
+                    }
+                },
+                "editors": {
+                    "type": "array",
+                    "description": "List of editors of the work.",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "experiment author schema",
+                        "type": "object",
+                        "required": [
+                            "first",
+                            "last"
+                        ],
+                        "properties": {
+                            "first": {
+                                "type": "string"
+                            },
+                            "middle": {
+                                "type": "string"
+                            },
+                            "last": {
+                                "type": "string"
+                            },
+                            "affiliation": {
+                                "type": "string"
+                            }
+                        }
+                    }
+                },
+                "reference": {
+                    "type": "array",
+                    "description": "References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.",
+                    "items": {
+                        "type": "object"
+                    }
+                }
+            }
+        },
+        "name": {
+            "description": "entity name",
+            "type": "string"
+        },
+        "path": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "category path schema",
+            "description": "TODO: Use regex once schema draft version has been updated",
+            "type": "string"
+        },
+        "tags": {
+            "description": "entity tags",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        }
+    }
+}

package/dist/js/schema/model/mixins/dft/double_hybrid_functional.json

@@ -0,0 +1,13 @@
+{
+    "$id": "model/mixins/dft/double-hybrid-functional",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Double hybrid functional mixin",
+    "type": "object",
+    "properties": {
+        "functional": {
+            "enum": [
+                "b2plyp"
+            ]
+        }
+    }
+}

package/dist/js/schema/model/mixins/dft/enum_options.json

@@ -0,0 +1,30 @@
+{
+    "$id": "model/mixins/dft/enum-options",
+    "lda": {
+        "enum": [
+            "pz"
+        ]
+    },
+    "gga": {
+        "enum": [
+            "pbe",
+            "pbesol"
+        ]
+    },
+    "mgga": {
+        "enum": [
+            "scan"
+        ]
+    },
+    "hybrid": {
+        "enum": [
+            "hse06",
+            "b3lyp"
+        ]
+    },
+    "doubleHybrid": {
+        "enum": [
+            "b2plyp"
+        ]
+    }
+}

package/dist/js/schema/model/mixins/dft/gga_functional.json

@@ -0,0 +1,15 @@
+{
+    "$id": "model/mixins/dft/gga-functional",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "GGA functional mixin",
+    "type": "object",
+    "additionalProperties": true,
+    "properties": {
+        "functional": {
+            "enum": [
+                "pbe",
+                "pbesol"
+            ]
+        }
+    }
+}

package/dist/js/schema/model/mixins/dft/hybrid_functional.json

@@ -0,0 +1,14 @@
+{
+    "$id": "model/mixins/dft/hybrid-functional",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Hybrid functional mixin",
+    "type": "object",
+    "properties": {
+        "functional": {
+            "enum": [
+                "hse06",
+                "b3lyp"
+            ]
+        }
+    }
+}

package/dist/js/schema/model/mixins/dft/lda_functional.json

@@ -0,0 +1,14 @@
+{
+    "$id": "model/mixins/dft/lda-functional",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "LDA functional mixin",
+    "type": "object",
+    "additionalProperties": true,
+    "properties": {
+        "functional": {
+            "enum": [
+                "pz"
+            ]
+        }
+    }
+}

package/dist/js/schema/model/mixins/dft/mgga_functional.json

@@ -0,0 +1,14 @@
+{
+    "$id": "model/mixins/dft/mgga-functional",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Meta-GGA functional mixin",
+    "type": "object",
+    "additionalProperties": true,
+    "properties": {
+        "functional": {
+            "enum": [
+                "scan"
+            ]
+        }
+    }
+}

package/dist/js/schema/model/mixins/dispersion_correction.json

@@ -0,0 +1,16 @@
+{
+    "$id": "model/mixins/dispersion-correction",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Dispersion correction mixin",
+    "type": "object",
+    "properties": {
+        "dispersionCorrection": {
+            "enum": [
+                "dft-d2",
+                "dft-d3",
+                "xdm",
+                "ts"
+            ]
+        }
+    }
+}