@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/dist/js/schema/software/flavor.json

@@ -3,48 +3,18 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "flavor schema",
     "type": "object",
+    "required": [
+        "applicationName",
+        "applicationVersion",
+        "executableName",
+        "input",
+        "monitors",
+        "name",
+        "postProcessors",
+        "preProcessors",
+        "results"
+    ],
     "properties": {
-        "executableId": {
-            "description": "_id of the executable this flavor belongs to",
-            "type": "string"
-        },
-        "executableName": {
-            "description": "name of the executable this flavor belongs to",
-            "type": "string"
-        },
-        "applicationName": {
-            "description": "name of the application this flavor belongs to",
-            "type": "string"
-        },
-        "input": {
-            "title": "execution unit input schema",
-            "type": "array",
-            "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "execution unit input id item schema for physics-based simulation engines",
-                "type": "object",
-                "additionalProperties": false,
-                "properties": {
-                    "templateId": {
-                        "type": "string"
-                    },
-                    "templateName": {
-                        "type": "string"
-                    },
-                    "name": {
-                        "description": "name of the resulting input file, if different than template name",
-                        "type": "string"
-                    }
-                }
-            }
-        },
-        "supportedApplicationVersions": {
-            "description": "list of application versions this flavor supports",
-            "type": "array",
-            "items": {
-                "type": "string"
-            }
-        },
         "_id": {
             "description": "entity identity",
             "type": "string"
@@ -75,30 +45,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "postProcessors": {
@@ -106,30 +65,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "monitors": {
@@ -137,30 +85,19 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
-                    },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
                         "type": "string"
                     }
-                ]
+                }
             }
         },
         "results": {
@@ -168,30 +105,55 @@
             "type": "array",
             "items": {
                 "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "runtime item schema",
-                "oneOf": [
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "name result schema",
-                        "type": "object",
-                        "properties": {
-                            "name": {
-                                "description": "The name of this item. e.g. scf_accuracy",
-                                "type": "string"
-                            }
-                        },
-                        "additionalProperties": true,
-                        "required": [
-                            "name"
-                        ]
+                "title": "runtime item name object schema",
+                "description": "A runtime item is a name of a pre-processor, post-processor, monitor, or result for a calculation. Can contain additional properties basename, filetype etc.",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "additionalProperties": true,
+                "properties": {
+                    "name": {
+                        "description": "The name of this item. e.g. scf_accuracy",
+                        "type": "string"
+                    }
+                }
+            }
+        },
+        "executableName": {
+            "description": "name of the executable this flavor belongs to",
+            "type": "string"
+        },
+        "applicationName": {
+            "description": "name of the application this flavor belongs to",
+            "type": "string"
+        },
+        "applicationVersion": {
+            "description": "version of the application this flavor belongs to",
+            "type": "string"
+        },
+        "input": {
+            "title": "execution unit input schema",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "execution unit input id item schema for physics-based simulation engines",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "properties": {
+                    "templateId": {
+                        "type": "string"
+                    },
+                    "templateName": {
+                        "type": "string"
                     },
-                    {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "RuntimeItemString",
-                        "description": "name of runtime item in shortened notation",
+                    "name": {
+                        "description": "name of the resulting input file, if different than template name",
                         "type": "string"
                     }
-                ]
+                }
             }
         }
     }

package/dist/js/schema/software/flavor_properties.json

@@ -0,0 +1,50 @@
+{
+    "$id": "software/flavor-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "flavor properties schema",
+    "type": "object",
+    "required": [
+        "input",
+        "executableName",
+        "applicationName",
+        "applicationVersion"
+    ],
+    "properties": {
+        "executableName": {
+            "description": "name of the executable this flavor belongs to",
+            "type": "string"
+        },
+        "applicationName": {
+            "description": "name of the application this flavor belongs to",
+            "type": "string"
+        },
+        "applicationVersion": {
+            "description": "version of the application this flavor belongs to",
+            "type": "string"
+        },
+        "input": {
+            "title": "execution unit input schema",
+            "type": "array",
+            "items": {
+                "$schema": "http://json-schema.org/draft-07/schema#",
+                "title": "execution unit input id item schema for physics-based simulation engines",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "properties": {
+                    "templateId": {
+                        "type": "string"
+                    },
+                    "templateName": {
+                        "type": "string"
+                    },
+                    "name": {
+                        "description": "name of the resulting input file, if different than template name",
+                        "type": "string"
+                    }
+                }
+            }
+        }
+    }
+}

package/dist/js/schema/software/template.json

@@ -4,67 +4,62 @@
     "title": "template schema",
     "type": "object",
     "required": [
+        "applicationName",
+        "applicationVersion",
         "content",
+        "contextProviders",
+        "executableName",
         "name"
     ],
     "properties": {
-        "applicationName": {
+        "_id": {
+            "description": "entity identity",
             "type": "string"
         },
-        "applicationVersion": {
+        "slug": {
+            "description": "entity slug",
+            "type": "string"
+        },
+        "systemName": {
+            "type": "string"
+        },
+        "schemaVersion": {
+            "description": "entity's schema version. Used to distinct between different schemas.",
+            "type": "string",
+            "default": "2022.8.16"
+        },
+        "name": {
+            "description": "entity name",
             "type": "string"
         },
         "executableName": {
             "type": "string"
         },
+        "applicationName": {
+            "type": "string"
+        },
+        "applicationVersion": {
+            "type": "string"
+        },
         "contextProviders": {
             "type": "array",
             "items": {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "name result schema",
+                "description": "render context provider names",
                 "type": "object",
                 "required": [
                     "name"
                 ],
-                "additionalProperties": true,
                 "properties": {
                     "name": {
-                        "description": "The name of this item. e.g. scf_accuracy",
-                        "type": "string"
+                        "type": "string",
+                        "tsType": "ContextProviderNameEnum"
                     }
                 }
             }
         },
-        "isManuallyChanged": {
-            "type": "boolean"
-        },
-        "name": {
-            "description": "Input file name. e.g. pw_scf.in",
-            "type": "string"
-        },
         "content": {
-            "description": "Content of the input file. e.g. &CONTROL    calculation='scf' ...",
-            "type": "string"
-        },
-        "rendered": {
-            "description": "Rendered content of the input file. e.g. &CONTROL    calculation='scf' ...",
-            "type": "string"
-        },
-        "_id": {
-            "description": "entity identity",
-            "type": "string"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        },
-        "systemName": {
+            "description": "Content of the template. e.g. &CONTROL    calculation='scf' ...",
             "type": "string"
-        },
-        "schemaVersion": {
-            "description": "entity's schema version. Used to distinct between different schemas.",
-            "type": "string",
-            "default": "2022.8.16"
         }
     }
 }

package/dist/js/schema/software/template_properties.json

@@ -0,0 +1,44 @@
+{
+    "$id": "software/template-properties",
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "title": "template properties schema",
+    "type": "object",
+    "required": [
+        "contextProviders",
+        "content",
+        "executableName",
+        "applicationName",
+        "applicationVersion"
+    ],
+    "properties": {
+        "executableName": {
+            "type": "string"
+        },
+        "applicationName": {
+            "type": "string"
+        },
+        "applicationVersion": {
+            "type": "string"
+        },
+        "contextProviders": {
+            "type": "array",
+            "items": {
+                "description": "render context provider names",
+                "type": "object",
+                "required": [
+                    "name"
+                ],
+                "properties": {
+                    "name": {
+                        "type": "string",
+                        "tsType": "ContextProviderNameEnum"
+                    }
+                }
+            }
+        },
+        "content": {
+            "description": "Content of the template. e.g. &CONTROL    calculation='scf' ...",
+            "type": "string"
+        }
+    }
+}

package/dist/js/schema/software_directory/modeling/deepmd.json

@@ -3,6 +3,13 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "DeePMD app schema",
     "type": "object",
+    "required": [
+        "build",
+        "name",
+        "shortName",
+        "summary",
+        "version"
+    ],
     "properties": {
         "name": {
             "enum": [
@@ -32,6 +39,27 @@
                 "python"
             ]
         },
+        "_id": {
+            "description": "entity identity",
+            "type": "string"
+        },
+        "slug": {
+            "description": "entity slug",
+            "type": "string"
+        },
+        "systemName": {
+            "type": "string"
+        },
+        "schemaVersion": {
+            "description": "entity's schema version. Used to distinct between different schemas.",
+            "type": "string",
+            "default": "2022.8.16"
+        },
+        "isDefault": {
+            "description": "Identifies that entity is defaultable",
+            "type": "boolean",
+            "default": false
+        },
         "shortName": {
             "description": "The short name of the application. e.g. qe",
             "type": "string"
@@ -40,10 +68,9 @@
             "description": "Application build. e.g. VTST",
             "type": "string"
         },
-        "isDefault": {
-            "description": "Whether the build is the default build",
-            "type": "boolean",
-            "default": false
+        "isDefaultVersion": {
+            "description": "Whether the version is the default version",
+            "type": "boolean"
         },
         "hasAdvancedComputeOptions": {
             "description": "Whether advanced compute options are present",
@@ -57,21 +84,23 @@
             "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
             "type": "boolean"
         },
-        "_id": {
-            "description": "entity identity",
-            "type": "string"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        },
-        "systemName": {
-            "type": "string"
-        },
-        "schemaVersion": {
-            "description": "entity's schema version. Used to distinct between different schemas.",
-            "type": "string",
-            "default": "2022.8.16"
+        "runConfig": {
+            "description": "The run configuration of the application",
+            "type": "object",
+            "required": [
+                "commandTemplate",
+                "outFileName"
+            ],
+            "properties": {
+                "commandTemplate": {
+                    "description": "The command template of the application",
+                    "type": "string"
+                },
+                "outFileName": {
+                    "description": "The output file name of the application",
+                    "type": "string"
+                }
+            }
         }
     }
 }

package/dist/js/schema/software_directory/modeling/lammps.json

@@ -3,6 +3,13 @@
     "$schema": "http://json-schema.org/draft-07/schema#",
     "title": "LAMMPS",
     "type": "object",
+    "required": [
+        "build",
+        "name",
+        "shortName",
+        "summary",
+        "version"
+    ],
     "properties": {
         "name": {
             "enum": [
@@ -39,15 +46,35 @@
                 "lmp"
             ]
         },
-        "shortName": {
-            "description": "The short name of the application. e.g. qe",
+        "_id": {
+            "description": "entity identity",
+            "type": "string"
+        },
+        "slug": {
+            "description": "entity slug",
             "type": "string"
         },
+        "systemName": {
+            "type": "string"
+        },
+        "schemaVersion": {
+            "description": "entity's schema version. Used to distinct between different schemas.",
+            "type": "string",
+            "default": "2022.8.16"
+        },
         "isDefault": {
-            "description": "Whether the build is the default build",
+            "description": "Identifies that entity is defaultable",
             "type": "boolean",
             "default": false
         },
+        "shortName": {
+            "description": "The short name of the application. e.g. qe",
+            "type": "string"
+        },
+        "isDefaultVersion": {
+            "description": "Whether the version is the default version",
+            "type": "boolean"
+        },
         "hasAdvancedComputeOptions": {
             "description": "Whether advanced compute options are present",
             "type": "boolean"
@@ -60,21 +87,23 @@
             "description": "Whether the application is using (being passed during a downstream processing routine) a material structure.",
             "type": "boolean"
         },
-        "_id": {
-            "description": "entity identity",
-            "type": "string"
-        },
-        "slug": {
-            "description": "entity slug",
-            "type": "string"
-        },
-        "systemName": {
-            "type": "string"
-        },
-        "schemaVersion": {
-            "description": "entity's schema version. Used to distinct between different schemas.",
-            "type": "string",
-            "default": "2022.8.16"
+        "runConfig": {
+            "description": "The run configuration of the application",
+            "type": "object",
+            "required": [
+                "commandTemplate",
+                "outFileName"
+            ],
+            "properties": {
+                "commandTemplate": {
+                    "description": "The command template of the application",
+                    "type": "string"
+                },
+                "outFileName": {
+                    "description": "The output file name of the application",
+                    "type": "string"
+                }
+            }
         }
     }
 }