SOF-7813

dist/js/example/job.json

@@ -93,7 +93,8 @@
                         "type": "pseudopotential"
                     },
                     "subtype": "gga",
-                    "type": "dft"
+                    "type": "dft",
+                    "functional": "pbe"
                 },
                 "name": "Band Structure",
                 "properties": [
@@ -183,11 +184,13 @@
                             }
                         ],
                         "status": "idle",
-                        "type": "execution"
+                        "type": "execution",
+                        "context": []
                     }
                 ]
             }
         ],
+        "workflows": [],
         "tags": [
             "workflow"
         ],

dist/js/example/model.json

@@ -7,5 +7,6 @@
         "type": "pseudopotential"
     },
     "subtype": "gga",
-    "type": "dft"
+    "type": "dft",
+    "functional": "pbe"
 }

dist/js/example/software_directory/modeling/unit/execution.json

@@ -34,5 +34,39 @@
     "preProcessors": [],
     "postProcessors": [],
     "monitors": [],
-    "results": []
+    "results": [],
+    "context": [],
+    "executable": {
+        "advancedComputeOptions": true,
+        "applicationId": [
+            "eaJepm4AWfqpaCw59"
+        ],
+        "isDefault": true,
+        "monitors": [
+            {
+                "name": "standard_output"
+            }
+        ],
+        "name": "pw.x",
+        "postProcessors": [],
+        "preProcessors": [],
+        "results": [
+            {
+                "name": "atomic_forces"
+            }
+        ]
+    },
+    "flavor": {
+        "executableId": "4987JFJ3kKbwvFSG7",
+        "input": [
+            {
+                "templateId": "dJ7HYz5pQ4AuN5qc9"
+            }
+        ],
+        "name": "pw_scf",
+        "postProcessors": [],
+        "preProcessors": [],
+        "monitors": [],
+        "results": []
+    }
 }

dist/js/example/software_directory/scripting/unit/execution.json

@@ -37,5 +37,39 @@
     "preProcessors": [],
     "postProcessors": [],
     "monitors": [],
-    "results": []
+    "results": [],
+    "executable": {
+        "advancedComputeOptions": true,
+        "applicationId": [
+            "eaJepm4AWfqpaCw59"
+        ],
+        "isDefault": true,
+        "monitors": [
+            {
+                "name": "standard_output"
+            }
+        ],
+        "name": "pw.x",
+        "postProcessors": [],
+        "preProcessors": [],
+        "results": [
+            {
+                "name": "atomic_forces"
+            }
+        ]
+    },
+    "flavor": {
+        "executableId": "4987JFJ3kKbwvFSG7",
+        "input": [
+            {
+                "templateId": "dJ7HYz5pQ4AuN5qc9"
+            }
+        ],
+        "name": "pw_scf",
+        "postProcessors": [],
+        "preProcessors": [],
+        "monitors": [],
+        "results": []
+    },
+    "context": []
 }

dist/js/example/workflow.json

@@ -40,7 +40,8 @@
                     "type": "pseudopotential"
                 },
                 "subtype": "gga",
-                "type": "dft"
+                "type": "dft",
+                "functional": "pbe"
             },
             "name": "Band Structure",
             "properties": [
@@ -130,11 +131,13 @@
                         }
                     ],
                     "status": "idle",
-                    "type": "execution"
+                    "type": "execution",
+                    "context": []
                 }
             ]
         }
     ],
+    "workflows": [],
     "tags": [
         "workflow"
     ],

dist/js/example/workflow/subworkflow.json

@@ -17,7 +17,8 @@
             "type": "pseudopotential"
         },
         "subtype": "gga",
-        "type": "dft"
+        "type": "dft",
+        "functional": "pbe"
     },
     "name": "Band Structure",
     "properties": [
@@ -107,7 +108,8 @@
                 }
             ],
             "status": "idle",
-            "type": "execution"
+            "type": "execution",
+            "context": []
         }
     ]
 }

dist/js/example/workflow/unit/execution.json

@@ -81,5 +81,6 @@
         }
     ],
     "status": "idle",
-    "type": "execution"
+    "type": "execution",
+    "context": []
 }

dist/js/example/workflow/unit/io.json

@@ -2,17 +2,6 @@
     "flowchartId": "io",
     "head": true,
     "input": [
-        {
-            "ids": [
-                "KuAsBRwofzGfHPWiT"
-            ],
-            "type": "db_ids"
-        },
-        {
-            "collection": "features",
-            "draft": false,
-            "type": "db_collection"
-        },
         {
             "basename": "index.html",
             "overwrite": true,
@@ -26,6 +15,38 @@
             },
             "filetype": "text/html",
             "type": "object_storage"
+        },
+        {
+            "type": "api",
+            "endpoint": "data-frame",
+            "endpoint_options": {
+                "data": {
+                    "features": [
+                        "elemental_ratio:Si",
+                        "elemental_ratio:Ge",
+                        "ionization_potential:Ge",
+                        "ionization_potential:Si"
+                    ],
+                    "ids": [
+                        "KuAsBRwofzGfHPWiT"
+                    ],
+                    "targets": [
+                        "band_gaps:indirect",
+                        "band_gaps:direct"
+                    ]
+                },
+                "headers": {
+                    "X-Auth-Token": "",
+                    "X-User-Id": ""
+                },
+                "method": "POST",
+                "params": {
+                    "query": {
+                        "formula": "SiGe"
+                    }
+                }
+            },
+            "name": "DATA"
         }
     ],
     "name": "io",

dist/js/example/workflow/unit/io/api.json

@@ -1,4 +1,5 @@
 {
+    "type": "api",
     "endpoint": "data-frame",
     "endpoint_options": {
         "data": {

dist/js/schema/context_providers_directory/by_application/nwchem_total_energy_context_provider.json

@@ -14,9 +14,15 @@
         "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
         "ATOMIC_SPECIES",
         "FUNCTIONAL",
-        "CARTESIAN"
+        "CARTESIAN",
+        "contextProviderName"
     ],
     "properties": {
+        "contextProviderName": {
+            "type": "string",
+            "const": "nwchem-total-energy",
+            "description": "Descriminator for AJV validator"
+        },
         "CHARGE": {
             "type": "integer",
             "description": "Total charge of the system."

dist/js/schema/context_providers_directory/by_application/qe_neb_context_provider.json

@@ -15,7 +15,8 @@
         "CELL_PARAMETERS",
         "FIRST_IMAGE",
         "LAST_IMAGE",
-        "INTERMEDIATE_IMAGES"
+        "INTERMEDIATE_IMAGES",
+        "contextProviderName"
     ],
     "properties": {
         "IBRAV": {
@@ -341,6 +342,11 @@
                     }
                 }
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "qe-neb",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

dist/js/schema/context_providers_directory/by_application/qe_pwx_context_provider.json

@@ -14,7 +14,8 @@
         "NTYP_WITH_LABELS",
         "ATOMIC_POSITIONS",
         "ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS",
-        "CELL_PARAMETERS"
+        "CELL_PARAMETERS",
+        "contextProviderName"
     ],
     "properties": {
         "IBRAV": {
@@ -183,6 +184,11 @@
                     }
                 }
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "qe-pwx",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

dist/js/schema/context_providers_directory/by_application/vasp_context_provider.json

@@ -6,7 +6,8 @@
     "type": "object",
     "required": [
         "POSCAR",
-        "POSCAR_WITH_CONSTRAINTS"
+        "POSCAR_WITH_CONSTRAINTS",
+        "contextProviderName"
     ],
     "properties": {
         "POSCAR": {
@@ -16,6 +17,11 @@
         "POSCAR_WITH_CONSTRAINTS": {
             "type": "string",
             "description": "POSCAR content for VASP including lattice, atom types, positions and constraints. May differ in how constraints are represented."
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "vasp",
+            "description": "Descriminator for AJV validator"
         }
     }
 }

dist/js/schema/context_providers_directory/by_application/vasp_neb_context_provider.json

@@ -7,7 +7,8 @@
     "required": [
         "FIRST_IMAGE",
         "LAST_IMAGE",
-        "INTERMEDIATE_IMAGES"
+        "INTERMEDIATE_IMAGES",
+        "contextProviderName"
     ],
     "properties": {
         "FIRST_IMAGE": {
@@ -24,6 +25,11 @@
             "items": {
                 "type": "string"
             }
+        },
+        "contextProviderName": {
+            "type": "string",
+            "const": "vasp-neb",
+            "description": "Descriminator for AJV validator"
         }
     }
 }