npm - @mat3ra/esse - Versions diffs - 2026.5.18-2 → 2026.5.27-0 - Mend

@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (383) hide show

package/dist/js/schema/models_directory/legacy/dft.json CHANGED Viewed

@@ -1,11 +1,20 @@
 {
     "$id": "models-directory/legacy/dft",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "legacy model density functional theory",
+    "title": "DFT model schema",
     "type": "object",
     "definitions": {
         "lda": {
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ],
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "lda"
                 },
@@ -16,11 +25,53 @@
                         "vwn",
                         "other"
                     ]
+                },
+                "method": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "base method",
+                    "type": "object",
+                    "required": [
+                        "type",
+                        "subtype"
+                    ],
+                    "properties": {
+                        "type": {
+                            "description": "general type of this method, eg. `pseudopotential`",
+                            "type": "string"
+                        },
+                        "subtype": {
+                            "description": "general subtype of this method, eg. `ultra-soft`",
+                            "type": "string"
+                        },
+                        "precision": {
+                            "description": "Object showing the actual possible precision based on theory and implementation",
+                            "type": "object"
+                        },
+                        "data": {
+                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                            "type": "object",
+                            "additionalProperties": true,
+                            "properties": {
+                                "searchText": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
                 }
             }
         },
         "gga": {
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ],
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "gga"
                 },
@@ -31,11 +82,53 @@
                         "pw91",
                         "other"
                     ]
+                },
+                "method": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "base method",
+                    "type": "object",
+                    "required": [
+                        "type",
+                        "subtype"
+                    ],
+                    "properties": {
+                        "type": {
+                            "description": "general type of this method, eg. `pseudopotential`",
+                            "type": "string"
+                        },
+                        "subtype": {
+                            "description": "general subtype of this method, eg. `ultra-soft`",
+                            "type": "string"
+                        },
+                        "precision": {
+                            "description": "Object showing the actual possible precision based on theory and implementation",
+                            "type": "object"
+                        },
+                        "data": {
+                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                            "type": "object",
+                            "additionalProperties": true,
+                            "properties": {
+                                "searchText": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
                 }
             }
         },
         "hybrid": {
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ],
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "hybrid"
                 },
@@ -44,18 +137,49 @@
                         "b3lyp",
                         "hse06"
                     ]
+                },
+                "method": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "base method",
+                    "type": "object",
+                    "required": [
+                        "type",
+                        "subtype"
+                    ],
+                    "properties": {
+                        "type": {
+                            "description": "general type of this method, eg. `pseudopotential`",
+                            "type": "string"
+                        },
+                        "subtype": {
+                            "description": "general subtype of this method, eg. `ultra-soft`",
+                            "type": "string"
+                        },
+                        "precision": {
+                            "description": "Object showing the actual possible precision based on theory and implementation",
+                            "type": "object"
+                        },
+                        "data": {
+                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                            "type": "object",
+                            "additionalProperties": true,
+                            "properties": {
+                                "searchText": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
                 }
             }
         }
     },
-    "required": [
-        "type",
-        "subtype",
-        "method"
-    ],
     "oneOf": [
         {
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "lda"
                 },
@@ -66,11 +190,53 @@
                         "vwn",
                         "other"
                     ]
+                },
+                "method": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "base method",
+                    "type": "object",
+                    "required": [
+                        "type",
+                        "subtype"
+                    ],
+                    "properties": {
+                        "type": {
+                            "description": "general type of this method, eg. `pseudopotential`",
+                            "type": "string"
+                        },
+                        "subtype": {
+                            "description": "general subtype of this method, eg. `ultra-soft`",
+                            "type": "string"
+                        },
+                        "precision": {
+                            "description": "Object showing the actual possible precision based on theory and implementation",
+                            "type": "object"
+                        },
+                        "data": {
+                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                            "type": "object",
+                            "additionalProperties": true,
+                            "properties": {
+                                "searchText": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
                 }
-            }
+            },
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ]
         },
         {
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "gga"
                 },
@@ -81,11 +247,53 @@
                         "pw91",
                         "other"
                     ]
+                },
+                "method": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "base method",
+                    "type": "object",
+                    "required": [
+                        "type",
+                        "subtype"
+                    ],
+                    "properties": {
+                        "type": {
+                            "description": "general type of this method, eg. `pseudopotential`",
+                            "type": "string"
+                        },
+                        "subtype": {
+                            "description": "general subtype of this method, eg. `ultra-soft`",
+                            "type": "string"
+                        },
+                        "precision": {
+                            "description": "Object showing the actual possible precision based on theory and implementation",
+                            "type": "object"
+                        },
+                        "data": {
+                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                            "type": "object",
+                            "additionalProperties": true,
+                            "properties": {
+                                "searchText": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
                 }
-            }
+            },
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ]
         },
         {
             "properties": {
+                "type": {
+                    "const": "dft"
+                },
                 "subtype": {
                     "const": "hybrid"
                 },
@@ -94,47 +302,67 @@
                         "b3lyp",
                         "hse06"
                     ]
+                },
+                "method": {
+                    "$schema": "http://json-schema.org/draft-07/schema#",
+                    "title": "base method",
+                    "type": "object",
+                    "required": [
+                        "type",
+                        "subtype"
+                    ],
+                    "properties": {
+                        "type": {
+                            "description": "general type of this method, eg. `pseudopotential`",
+                            "type": "string"
+                        },
+                        "subtype": {
+                            "description": "general subtype of this method, eg. `ultra-soft`",
+                            "type": "string"
+                        },
+                        "precision": {
+                            "description": "Object showing the actual possible precision based on theory and implementation",
+                            "type": "object"
+                        },
+                        "data": {
+                            "description": "additional data specific to method, eg. array of pseudopotentials",
+                            "type": "object",
+                            "additionalProperties": true,
+                            "properties": {
+                                "searchText": {
+                                    "type": "string"
+                                }
+                            }
+                        }
+                    }
                 }
-            }
+            },
+            "required": [
+                "type",
+                "subtype",
+                "functional",
+                "method"
+            ]
         }
     ],
-    "additionalProperties": true,
+    "discriminator": {
+        "propertyName": "subtype"
+    },
+    "required": [
+        "type"
+    ],
     "properties": {
         "type": {
-            "const": "dft",
-            "description": "general type of the model, eg. `dft`",
-            "type": "string"
+            "const": "dft"
         },
         "subtype": {
-            "description": "general subtype of the model, eg. `lda`",
+            "type": "string"
+        },
+        "functional": {
             "type": "string"
         },
         "method": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "base method",
-            "type": "object",
-            "required": [
-                "type",
-                "subtype"
-            ],
-            "properties": {
-                "type": {
-                    "description": "general type of this method, eg. `pseudopotential`",
-                    "type": "string"
-                },
-                "subtype": {
-                    "description": "general subtype of this method, eg. `ultra-soft`",
-                    "type": "string"
-                },
-                "precision": {
-                    "description": "Object showing the actual possible precision based on theory and implementation",
-                    "type": "object"
-                },
-                "data": {
-                    "description": "additional data specific to method, eg. array of pseudopotentials",
-                    "type": "object"
-                }
-            }
+            "type": "object"
         }
     }
 }

package/dist/js/schema/models_directory/legacy/ml.json CHANGED Viewed

@@ -1,28 +1,23 @@
 {
     "$id": "models-directory/legacy/ml",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "legacy model regression",
+    "title": "ML model schema",
     "type": "object",
     "required": [
         "type",
         "subtype",
         "method"
     ],
-    "additionalProperties": true,
     "properties": {
         "type": {
             "enum": [
                 "ml"
-            ],
-            "description": "general type of the model, eg. `dft`",
-            "type": "string"
+            ]
         },
         "subtype": {
             "enum": [
                 "re"
-            ],
-            "description": "general subtype of the model, eg. `lda`",
-            "type": "string"
+            ]
         },
         "method": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -47,7 +42,13 @@
                 },
                 "data": {
                     "description": "additional data specific to method, eg. array of pseudopotentials",
-                    "type": "object"
+                    "type": "object",
+                    "additionalProperties": true,
+                    "properties": {
+                        "searchText": {
+                            "type": "string"
+                        }
+                    }
                 }
             }
         }

package/dist/js/schema/models_directory/legacy/unknown.json CHANGED Viewed

@@ -1,28 +1,23 @@
 {
     "$id": "models-directory/legacy/unknown",
     "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "legacy model unknown",
+    "title": "Unknown model schema",
     "type": "object",
     "required": [
         "type",
         "subtype",
         "method"
     ],
-    "additionalProperties": true,
     "properties": {
         "type": {
             "enum": [
                 "unknown"
-            ],
-            "description": "general type of the model, eg. `dft`",
-            "type": "string"
+            ]
         },
         "subtype": {
             "enum": [
                 "unknown"
-            ],
-            "description": "general subtype of the model, eg. `lda`",
-            "type": "string"
+            ]
         },
         "method": {
             "$schema": "http://json-schema.org/draft-07/schema#",
@@ -47,7 +42,13 @@
                 },
                 "data": {
                     "description": "additional data specific to method, eg. array of pseudopotentials",
-                    "type": "object"
+                    "type": "object",
+                    "additionalProperties": true,
+                    "properties": {
+                        "searchText": {
+                            "type": "string"
+                        }
+                    }
                 }
             }
         }

package/dist/js/schema/models_directory/mgga.json CHANGED Viewed

@@ -5,6 +5,7 @@
     "type": "object",
     "required": [
         "categories",
+        "name",
         "parameters"
     ],
     "properties": {

package/dist/js/schema/models_directory/re.json CHANGED Viewed

@@ -6,6 +6,7 @@
     "type": "object",
     "required": [
         "categories",
+        "name",
         "parameters"
     ],
     "properties": {

package/dist/js/schema/project.json CHANGED Viewed

@@ -3,6 +3,9 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "project schema",
     "type": "object",
+    "required": [
+        "name"
+    ],
     "properties": {
         "gid": {
             "description": "project GID",