EPIC SOF-7756

dist/js/example/job.json

@@ -81,6 +81,7 @@
                     "shortName": "qe",
                     "summary": "Quantum Espresso",
                     "version": "5.1.1",
+                    "build": "GNU",
                     "hasAdvancedComputeOptions": true
                 },
                 "model": {
@@ -92,7 +93,8 @@
                         "type": "pseudopotential"
                     },
                     "subtype": "gga",
-                    "type": "dft"
+                    "type": "dft",
+                    "functional": "pbe"
                 },
                 "name": "Band Structure",
                 "properties": [
@@ -105,6 +107,7 @@
                             "shortName": "qe",
                             "summary": "Quantum Espresso",
                             "version": "5.1.1",
+                            "build": "GNU",
                             "hasAdvancedComputeOptions": true
                         },
                         "compute": null,
@@ -113,6 +116,7 @@
                             "applicationId": [
                                 "eaJepm4AWfqpaCw59"
                             ],
+                            "applicationName": "Quantum ESPRESSO",
                             "isDefault": true,
                             "monitors": [
                                 {
@@ -135,14 +139,32 @@
                                     "templateId": "dJ7HYz5pQ4AuN5qc9"
                                 }
                             ],
-                            "name": "pw_scf"
+                            "name": "pw_scf",
+                            "postProcessors": [],
+                            "preProcessors": [],
+                            "monitors": [],
+                            "results": []
                         },
                         "flowchartId": "execution",
                         "head": true,
                         "input": [
                             {
-                                "content": "K_POINTS automatic\n2 2 2 0 0 0",
-                                "name": "pw_scf.in"
+                                "template": {
+                                    "applicationName": "espresso",
+                                    "applicationVersions": [
+                                        "6.0"
+                                    ],
+                                    "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                                    "contextProviders": [
+                                        {
+                                            "name": "KGridManagerMixin"
+                                        }
+                                    ],
+                                    "executableName": "pw.x",
+                                    "name": "kpoints_grid"
+                                },
+                                "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+                                "isManuallyChanged": false
                             }
                         ],
                         "monitors": [
@@ -163,11 +185,13 @@
                             }
                         ],
                         "status": "idle",
-                        "type": "execution"
+                        "type": "execution",
+                        "context": []
                     }
                 ]
             }
         ],
+        "workflows": [],
         "tags": [
             "workflow"
         ],
@@ -176,7 +200,11 @@
                 "_id": "LCthJ6E2QabYCZqf4",
                 "flowchartId": "05c362dc27ff1bb98d16fd60",
                 "type": "subworkflow",
-                "name": "subworkflow unit"
+                "name": "subworkflow unit",
+                "preProcessors": [],
+                "postProcessors": [],
+                "monitors": [],
+                "results": []
             }
         ]
     }

dist/js/example/model.json

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

dist/js/example/software/application.json

@@ -3,5 +3,6 @@
     "shortName": "qe",
     "summary": "Quantum Espresso",
     "version": "5.1.1",
+    "build": "GNU",
     "hasAdvancedComputeOptions": true
 }

dist/js/example/software/executable.json

@@ -3,6 +3,7 @@
     "applicationId": [
         "eaJepm4AWfqpaCw59"
     ],
+    "applicationName": "Quantum ESPRESSO",
     "isDefault": true,
     "monitors": [
         {

dist/js/example/software/flavor.json

@@ -5,5 +5,9 @@
             "templateId": "dJ7HYz5pQ4AuN5qc9"
         }
     ],
-    "name": "pw_scf"
+    "name": "pw_scf",
+    "postProcessors": [],
+    "preProcessors": [],
+    "monitors": [],
+    "results": []
 }

dist/js/example/software/template.json

@@ -4,7 +4,6 @@
         "6.0"
     ],
     "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
-    "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
     "contextProviders": [
         {
             "name": "KGridManagerMixin"

dist/js/example/software_directory/modeling/espresso.json

@@ -2,5 +2,6 @@
     "name": "espresso",
     "shortName": "qe",
     "summary": "Quantum Espresso",
-    "version": "7.2"
+    "version": "7.2",
+    "build": "GNU"
 }

dist/js/example/software_directory/modeling/nwchem.json

@@ -1,6 +1,8 @@
 {
     "name": "NWChem",
     "summary": "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations",
+    "shortName": "nwchem",
     "version": "6.6",
-    "exec": "nwchem"
+    "exec": "nwchem",
+    "build": "GNU"
 }

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

@@ -3,28 +3,71 @@
         "name": "espresso",
         "shortName": "qe",
         "summary": "Quantum Espresso",
-        "version": "7.2"
+        "version": "7.2",
+        "build": "GNU"
     },
     "flowchartId": "modeling",
     "head": true,
     "input": [
         {
-            "applicationName": "espresso",
-            "applicationVersions": [
-                "6.0"
-            ],
-            "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
-            "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
-            "contextProviders": [
-                {
-                    "name": "KGridManagerMixin"
-                }
-            ],
-            "executableName": "pw.x",
-            "name": "kpoints_grid"
+            "template": {
+                "applicationName": "espresso",
+                "applicationVersions": [
+                    "6.0"
+                ],
+                "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                "contextProviders": [
+                    {
+                        "name": "KGridManagerMixin"
+                    }
+                ],
+                "executableName": "pw.x",
+                "name": "kpoints_grid"
+            },
+            "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+            "isManuallyChanged": false
         }
     ],
     "name": "modeling",
     "status": "idle",
-    "type": "execution"
+    "type": "execution",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": [],
+    "context": [],
+    "executable": {
+        "advancedComputeOptions": true,
+        "applicationId": [
+            "eaJepm4AWfqpaCw59"
+        ],
+        "applicationName": "Quantum ESPRESSO",
+        "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/modeling/vasp.json

@@ -2,5 +2,6 @@
     "name": "vasp",
     "shortName": "vasp",
     "summary": "vienna ab-initio simulation package",
-    "version": "5.3.5"
+    "version": "5.3.5",
+    "build": "GNU"
 }

dist/js/example/software_directory/scripting/jupyter_lab.json

@@ -4,5 +4,6 @@
     "name": "jupyterLab",
     "shortName": "jl",
     "summary": "Jupyter Lab",
-    "version": "0.33.12"
+    "version": "0.33.12",
+    "build": "GNU"
 }

dist/js/example/software_directory/scripting/python.json

@@ -4,5 +4,6 @@
     "name": "python",
     "shortName": "py",
     "summary": "Python Script",
-    "version": "2.7.5"
+    "version": "2.7.5",
+    "build": "GNU"
 }

dist/js/example/software_directory/scripting/shell.json

@@ -4,5 +4,6 @@
     "name": "shell",
     "shortName": "sh",
     "summary": "Shell Script",
-    "version": "4.2.46"
+    "version": "4.2.46",
+    "build": "GNU"
 }

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

@@ -5,29 +5,72 @@
         "name": "python",
         "shortName": "py",
         "summary": "Python Script",
-        "version": "2.7.5"
+        "version": "2.7.5",
+        "build": "GNU"
     },
     "compute": null,
     "flowchartId": "scripting",
     "head": true,
     "input": [
         {
-            "applicationName": "espresso",
-            "applicationVersions": [
-                "6.0"
-            ],
-            "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
-            "rendered": "K_POINTS automatic\n10 10 10 0 0 0",
-            "contextProviders": [
-                {
-                    "name": "KGridManagerMixin"
-                }
-            ],
-            "executableName": "pw.x",
-            "name": "kpoints_grid"
+            "template": {
+                "applicationName": "espresso",
+                "applicationVersions": [
+                    "6.0"
+                ],
+                "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                "contextProviders": [
+                    {
+                        "name": "KGridManagerMixin"
+                    }
+                ],
+                "executableName": "pw.x",
+                "name": "kpoints_grid"
+            },
+            "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+            "isManuallyChanged": false
         }
     ],
     "name": "scripting",
     "status": "idle",
-    "type": "execution"
+    "type": "execution",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": [],
+    "executable": {
+        "advancedComputeOptions": true,
+        "applicationId": [
+            "eaJepm4AWfqpaCw59"
+        ],
+        "applicationName": "Quantum ESPRESSO",
+        "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/system/runtime_items.json

@@ -0,0 +1,14 @@
+{
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [
+        {
+            "name": "standard_output"
+        }
+    ],
+    "results": [
+        {
+            "name": "atomic_forces"
+        }
+    ]
+}