@mat3ra/esse 2024.2.6-0 → 2024.2.19-0

package/lib/js/schema/methods_directory/physical/ao/other.json

@@ -0,0 +1,238 @@
+{
+    "$id": "methods-directory/physical/ao/other",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "unit method ao other",
+    "description": "Other (neither Pople nor Dunning) basis set unit method",
+    "type": "object",
+    "required": [
+        "categories"
+    ],
+    "definitions": {
+        "ao-basis-other": {
+            "type": "object",
+            "properties": {
+                "basisSlug": {
+                    "enum": [
+                        "sto-3g",
+                        "sto-4g",
+                        "sto-6g",
+                        "def2-svp",
+                        "def2-tzvp",
+                        "def2-qzvp",
+                        "cbs-qb3"
+                    ]
+                }
+            }
+        }
+    },
+    "properties": {
+        "categories": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Other (neither Pople nor Dunning) basis set category schema",
+            "type": "object",
+            "description": "Used to categorize entities such as models and methods",
+            "properties": {
+                "subtype": {
+                    "enum": [
+                        "other"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "type": {
+                    "enum": [
+                        "ao"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "tier2": {
+                    "enum": [
+                        "wf"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "tier1": {
+                    "enum": [
+                        "qm"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                }
+            }
+        },
+        "parameters": {
+            "type": "object",
+            "description": "Instructive parameters defining the method",
+            "properties": {
+                "basisSlug": {
+                    "enum": [
+                        "sto-3g",
+                        "sto-4g",
+                        "sto-6g",
+                        "def2-svp",
+                        "def2-tzvp",
+                        "def2-qzvp",
+                        "cbs-qb3"
+                    ]
+                }
+            }
+        },
+        "precision": {
+            "description": "Object showing the actual possible precision based on theory and implementation",
+            "type": "object"
+        },
+        "name": {
+            "description": "entity name",
+            "type": "string"
+        },
+        "path": {
+            "$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"
+            }
+        }
+    }
+}

package/lib/js/schema/methods_directory/physical/ao/pople.json

@@ -0,0 +1,230 @@
+{
+    "$id": "methods-directory/physical/ao/pople",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "unit method ao pople",
+    "description": "Pople basis set unit method",
+    "type": "object",
+    "required": [
+        "categories"
+    ],
+    "definitions": {
+        "ao-basis-pople": {
+            "type": "object",
+            "properties": {
+                "basisSlug": {
+                    "enum": [
+                        "3-21G",
+                        "6-31G",
+                        "6-311G"
+                    ]
+                }
+            }
+        }
+    },
+    "properties": {
+        "categories": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "Pople basis set category schema",
+            "type": "object",
+            "description": "Used to categorize entities such as models and methods",
+            "properties": {
+                "subtype": {
+                    "enum": [
+                        "pople"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "type": {
+                    "enum": [
+                        "ao"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "tier2": {
+                    "enum": [
+                        "wf"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                },
+                "tier1": {
+                    "enum": [
+                        "qm"
+                    ],
+                    "$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": [
+                        {
+                            "$schema": "http://json-schema.org/draft-07/schema#",
+                            "title": "slugified entry",
+                            "description": "container for machine- and human-readable identifier",
+                            "type": "object",
+                            "properties": {
+                                "name": {
+                                    "description": "descriptive human-readable name of entry",
+                                    "type": "string"
+                                },
+                                "slug": {
+                                    "description": "machine-readable identifier",
+                                    "type": "string"
+                                }
+                            },
+                            "required": [
+                                "name",
+                                "slug"
+                            ]
+                        },
+                        {
+                            "type": "string"
+                        }
+                    ]
+                }
+            }
+        },
+        "parameters": {
+            "type": "object",
+            "description": "Instructive parameters defining the method",
+            "properties": {
+                "basisSlug": {
+                    "enum": [
+                        "3-21G",
+                        "6-31G",
+                        "6-311G"
+                    ]
+                }
+            }
+        },
+        "precision": {
+            "description": "Object showing the actual possible precision based on theory and implementation",
+            "type": "object"
+        },
+        "name": {
+            "description": "entity name",
+            "type": "string"
+        },
+        "path": {
+            "$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"
+            }
+        }
+    }
+}

package/lib/js/schema/methods_directory/physical/psp/file.json

@@ -0,0 +1,140 @@
+{
+    "$id": "methods-directory/physical/psp/file",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "Pseudopotential file",
+    "type": "object",
+    "properties": {
+        "slug": {
+            "enum": [
+                "pseudopotential"
+            ]
+        },
+        "data": {
+            "$schema": "http://json-schema.org/draft-07/schema#",
+            "title": "File data item",
+            "type": "object",
+            "required": [
+                "element",
+                "type",
+                "exchangeCorrelation",
+                "source",
+                "path",
+                "apps"
+            ],
+            "properties": {
+                "element": {
+                    "type": "string",
+                    "description": "chemical element"
+                },
+                "hash": {
+                    "type": "string",
+                    "description": "MD5 hash of the pseudopotential file"
+                },
+                "type": {
+                    "enum": [
+                        "us",
+                        "nc",
+                        "paw",
+                        "coulomb"
+                    ]
+                },
+                "source": {
+                    "type": "string",
+                    "description": "explains where this came from"
+                },
+                "version": {
+                    "type": "string",
+                    "description": "explains the version of where this came from"
+                },
+                "exchangeCorrelation": {
+                    "type": "object",
+                    "properties": {
+                        "approximation": {
+                            "description": "DFT approximation",
+                            "type": "string"
+                        },
+                        "functional": {
+                            "description": "Exchange correlation functional",
+                            "type": "string"
+                        },
+                        "path": {
+                            "$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"
+                        }
+                    }
+                },
+                "valenceConfiguration": {
+                    "type": "array",
+                    "description": "contains pseudo orbital information, including orbital names and occupations",
+                    "items": {
+                        "$schema": "http://json-schema.org/draft-07/schema#",
+                        "title": "atomic orbital schema",
+                        "type": "object",
+                        "properties": {
+                            "orbitalName": {
+                                "type": "string",
+                                "pattern": "^[1-7][sSpPdDfF]$"
+                            },
+                            "orbitalIndex": {
+                                "type": "integer",
+                                "minimum": 1
+                            },
+                            "principalNumber": {
+                                "type": "integer",
+                                "minimum": 1,
+                                "maximum": 7
+                            },
+                            "angularMomentum": {
+                                "type": "integer",
+                                "minimum": 0,
+                                "maximum": 3
+                            },
+                            "occupation": {
+                                "type": "number",
+                                "description": "Shell occupation",
+                                "minimum": 0,
+                                "maximum": 14
+                            }
+                        }
+                    }
+                },
+                "path": {
+                    "type": "string",
+                    "description": "location of the pseudopotential file on filesystem"
+                },
+                "apps": {
+                    "type": "array",
+                    "description": "The names of the simulation engines that can use this pseudopotential, e.g. espresso",
+                    "items": {
+                        "type": "string"
+                    }
+                },
+                "filename": {
+                    "type": "string",
+                    "description": "filename of pseudopotential file on filesystem"
+                },
+                "name": {
+                    "type": "string",
+                    "description": "name of the data category",
+                    "enum": [
+                        "pseudopotential"
+                    ]
+                }
+            }
+        },
+        "source": {
+            "type": "object",
+            "description": "TODO: remove in the future",
+            "properties": {
+                "info": {
+                    "type": "object"
+                },
+                "type": {
+                    "type": "string"
+                }
+            }
+        }
+    }
+}