@mat3ra/esse 2026.5.18-2 → 2026.5.27-0

package/dist/js/example/materials_category_components/operations/core/combinations/stack.json

@@ -126,7 +126,13 @@
             "schemaVersion": "0.2.0",
             "slug": "silicon-fcc",
             "unitCellFormula": "Si2",
-            "updatedAt": "2016-04-04T17:58:42.867Z"
+            "updatedAt": "2016-04-04T17:58:42.867Z",
+            "metadata": {
+                "boundaryConditions": {
+                    "type": "pbc",
+                    "offset": 0
+                }
+            }
         },
         {
             "direction": "z",
@@ -257,7 +263,13 @@
                 "schemaVersion": "0.2.0",
                 "slug": "silicon-fcc",
                 "unitCellFormula": "Si2",
-                "updatedAt": "2016-04-04T17:58:42.867Z"
+                "updatedAt": "2016-04-04T17:58:42.867Z",
+                "metadata": {
+                    "boundaryConditions": {
+                        "type": "pbc",
+                        "offset": 0
+                    }
+                }
             }
         }
     ],

package/dist/js/example/materials_category_components/operations/core/modifications/perturb.json

@@ -125,7 +125,13 @@
         "schemaVersion": "0.2.0",
         "slug": "silicon-fcc",
         "unitCellFormula": "Si2",
-        "updatedAt": "2016-04-04T17:58:42.867Z"
+        "updatedAt": "2016-04-04T17:58:42.867Z",
+        "metadata": {
+            "boundaryConditions": {
+                "type": "pbc",
+                "offset": 0
+            }
+        }
     },
     "perturbation_function": "0.1*sin(x) + 0.1*cos(y)"
 }

package/dist/js/example/model.json

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

package/dist/js/example/software/application.json

@@ -2,6 +2,7 @@
     "name": "espresso",
     "shortName": "qe",
     "summary": "Quantum Espresso",
+    "build": "GNU",
     "version": "6.3",
     "hasAdvancedComputeOptions": true,
     "isUsingMaterial": true

package/dist/js/example/software/executable.json

@@ -1,15 +1,14 @@
 {
+    "name": "pw.x",
+    "applicationName": "pw.x",
+    "applicationVersion": "7.0",
     "advancedComputeOptions": true,
-    "applicationId": [
-        "eaJepm4AWfqpaCw59"
-    ],
     "isDefault": true,
     "monitors": [
         {
             "name": "standard_output"
         }
     ],
-    "name": "pw.x",
     "postProcessors": [],
     "preProcessors": [],
     "results": [

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

@@ -1,9 +1,16 @@
 {
-    "executableId": "4987JFJ3kKbwvFSG7",
+    "name": "pw_scf",
+    "executableName": "pw.x",
+    "applicationName": "pw.x",
+    "applicationVersion": "7.0",
     "input": [
         {
+            "name": "in.scf",
             "templateId": "dJ7HYz5pQ4AuN5qc9"
         }
     ],
-    "name": "pw_scf"
+    "postProcessors": [],
+    "preProcessors": [],
+    "monitors": [],
+    "results": []
 }

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

@@ -1,15 +1,12 @@
 {
-    "applicationName": "espresso",
-    "applicationVersions": [
-        "6.0"
-    ],
+    "name": "kpoints_grid",
+    "executableName": "pw.x",
+    "applicationName": "pw.x",
+    "applicationVersion": "7.0",
     "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"
+    ]
 }

package/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"
 }

package/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"
 }

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

@@ -3,28 +3,70 @@
         "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": {
+                "name": "kpoints_grid",
+                "executableName": "pw.x",
+                "applicationName": "pw.x",
+                "applicationVersion": "7.0",
+                "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                "contextProviders": [
+                    {
+                        "name": "KGridManagerMixin"
+                    }
+                ]
+            },
+            "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": {
+        "name": "pw.x",
+        "applicationName": "pw.x",
+        "applicationVersion": "7.0",
+        "advancedComputeOptions": true,
+        "isDefault": true,
+        "monitors": [
+            {
+                "name": "standard_output"
+            }
+        ],
+        "postProcessors": [],
+        "preProcessors": [],
+        "results": [
+            {
+                "name": "atomic_forces"
+            }
+        ]
+    },
+    "flavor": {
+        "name": "pw_scf",
+        "executableName": "pw.x",
+        "applicationName": "pw.x",
+        "applicationVersion": "7.0",
+        "input": [
+            {
+                "name": "in.scf",
+                "templateId": "dJ7HYz5pQ4AuN5qc9"
+            }
+        ],
+        "postProcessors": [],
+        "preProcessors": [],
+        "monitors": [],
+        "results": []
+    }
 }

package/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"
 }

package/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"
 }

package/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"
 }

package/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"
 }

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

@@ -5,29 +5,71 @@
         "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": {
+                "name": "kpoints_grid",
+                "executableName": "pw.x",
+                "applicationName": "pw.x",
+                "applicationVersion": "7.0",
+                "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                "contextProviders": [
+                    {
+                        "name": "KGridManagerMixin"
+                    }
+                ]
+            },
+            "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": {
+        "name": "pw.x",
+        "applicationName": "pw.x",
+        "applicationVersion": "7.0",
+        "advancedComputeOptions": true,
+        "isDefault": true,
+        "monitors": [
+            {
+                "name": "standard_output"
+            }
+        ],
+        "postProcessors": [],
+        "preProcessors": [],
+        "results": [
+            {
+                "name": "atomic_forces"
+            }
+        ]
+    },
+    "flavor": {
+        "name": "pw_scf",
+        "executableName": "pw.x",
+        "applicationName": "pw.x",
+        "applicationVersion": "7.0",
+        "input": [
+            {
+                "name": "in.scf",
+                "templateId": "dJ7HYz5pQ4AuN5qc9"
+            }
+        ],
+        "postProcessors": [],
+        "preProcessors": [],
+        "monitors": [],
+        "results": []
+    },
+    "context": []
 }

package/dist/js/example/system/runtime_items.json

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

package/dist/js/example/workflow/subworkflow.json

@@ -4,6 +4,7 @@
         "name": "espresso",
         "shortName": "qe",
         "summary": "Quantum Espresso",
+        "build": "GNU",
         "version": "6.3",
         "hasAdvancedComputeOptions": true,
         "isUsingMaterial": true
@@ -17,7 +18,8 @@
             "type": "pseudopotential"
         },
         "subtype": "gga",
-        "type": "dft"
+        "type": "dft",
+        "functional": "pbe"
     },
     "name": "Band Structure",
     "properties": [
@@ -29,23 +31,23 @@
                 "name": "espresso",
                 "shortName": "qe",
                 "summary": "Quantum Espresso",
+                "build": "GNU",
                 "version": "6.3",
                 "hasAdvancedComputeOptions": true,
                 "isUsingMaterial": true
             },
             "compute": null,
             "executable": {
+                "name": "pw.x",
+                "applicationName": "pw.x",
+                "applicationVersion": "7.0",
                 "advancedComputeOptions": true,
-                "applicationId": [
-                    "eaJepm4AWfqpaCw59"
-                ],
                 "isDefault": true,
                 "monitors": [
                     {
                         "name": "standard_output"
                     }
                 ],
-                "name": "pw.x",
                 "postProcessors": [],
                 "preProcessors": [],
                 "results": [
@@ -55,20 +57,39 @@
                 ]
             },
             "flavor": {
-                "executableId": "4987JFJ3kKbwvFSG7",
+                "name": "pw_scf",
+                "executableName": "pw.x",
+                "applicationName": "pw.x",
+                "applicationVersion": "7.0",
                 "input": [
                     {
+                        "name": "in.scf",
                         "templateId": "dJ7HYz5pQ4AuN5qc9"
                     }
                 ],
-                "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": {
+                        "name": "kpoints_grid",
+                        "executableName": "pw.x",
+                        "applicationName": "pw.x",
+                        "applicationVersion": "7.0",
+                        "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                        "contextProviders": [
+                            {
+                                "name": "KGridManagerMixin"
+                            }
+                        ]
+                    },
+                    "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+                    "isManuallyChanged": false
                 }
             ],
             "monitors": [
@@ -89,7 +110,8 @@
                 }
             ],
             "status": "idle",
-            "type": "execution"
+            "type": "execution",
+            "context": []
         }
     ]
 }

package/dist/js/example/workflow/unit/assignment.json

@@ -15,5 +15,9 @@
     "operand": "N_K_x",
     "status": "idle",
     "type": "assignment",
-    "value": "N_K_x+N_K_y+1"
+    "value": "N_K_x+N_K_y+1",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": []
 }

package/dist/js/example/workflow/unit/condition.json

@@ -18,5 +18,9 @@
     "status": "idle",
     "then": "sample_id_4",
     "throwException": true,
-    "type": "condition"
+    "type": "condition",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": []
 }

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

@@ -3,23 +3,23 @@
         "name": "espresso",
         "shortName": "qe",
         "summary": "Quantum Espresso",
+        "build": "GNU",
         "version": "6.3",
         "hasAdvancedComputeOptions": true,
         "isUsingMaterial": true
     },
     "compute": null,
     "executable": {
+        "name": "pw.x",
+        "applicationName": "pw.x",
+        "applicationVersion": "7.0",
         "advancedComputeOptions": true,
-        "applicationId": [
-            "eaJepm4AWfqpaCw59"
-        ],
         "isDefault": true,
         "monitors": [
             {
                 "name": "standard_output"
             }
         ],
-        "name": "pw.x",
         "postProcessors": [],
         "preProcessors": [],
         "results": [
@@ -29,20 +29,39 @@
         ]
     },
     "flavor": {
-        "executableId": "4987JFJ3kKbwvFSG7",
+        "name": "pw_scf",
+        "executableName": "pw.x",
+        "applicationName": "pw.x",
+        "applicationVersion": "7.0",
         "input": [
             {
+                "name": "in.scf",
                 "templateId": "dJ7HYz5pQ4AuN5qc9"
             }
         ],
-        "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": {
+                "name": "kpoints_grid",
+                "executableName": "pw.x",
+                "applicationName": "pw.x",
+                "applicationVersion": "7.0",
+                "content": "K_POINTS automatic\n{{nkx}} {{nky}} {{nkz}} 0 0 0",
+                "contextProviders": [
+                    {
+                        "name": "KGridManagerMixin"
+                    }
+                ]
+            },
+            "rendered": "K_POINTS automatic\n2 2 2 0 0 0",
+            "isManuallyChanged": false
         }
     ],
     "monitors": [
@@ -63,5 +82,6 @@
         }
     ],
     "status": "idle",
-    "type": "execution"
+    "type": "execution",
+    "context": []
 }

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

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

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

@@ -0,0 +1,5 @@
+{
+    "collection": "features",
+    "draft": false,
+    "type": "db_collection"
+}

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

@@ -0,0 +1,6 @@
+{
+    "ids": [
+        "KuAsBRwofzGfHPWiT"
+    ],
+    "type": "db_ids"
+}

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

@@ -9,5 +9,6 @@
         "SIZE": 6582,
         "TIMESTAMP": "1614217411"
     },
-    "filetype": "text/html"
+    "filetype": "text/html",
+    "type": "object_storage"
 }

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

@@ -3,6 +3,21 @@
     "head": true,
     "input": [
         {
+            "basename": "index.html",
+            "overwrite": true,
+            "objectData": {
+                "CONTAINER": "production-20160630-cluster-001",
+                "NAME": "/cluster-001-home/jrd101/data/jrd101-default/kernel-train-Cxmkj97aXKZeaRZov/Cxmkj97aXKZeaRZov.json",
+                "PROVIDER": "aws",
+                "REGION": "us-east-1",
+                "SIZE": 6582,
+                "TIMESTAMP": "1614217411"
+            },
+            "filetype": "text/html",
+            "type": "object_storage"
+        },
+        {
+            "type": "api",
             "endpoint": "data-frame",
             "endpoint_options": {
                 "data": {
@@ -30,12 +45,17 @@
                         "formula": "SiGe"
                     }
                 }
-            }
+            },
+            "name": "DATA"
         }
     ],
     "name": "io",
     "source": "api",
     "status": "idle",
     "subtype": "input",
-    "type": "io"
+    "type": "io",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": []
 }

package/dist/js/example/workflow/unit/map.json

@@ -12,5 +12,9 @@
     "name": "map",
     "status": "idle",
     "type": "map",
-    "workflowId": "zxjhEiaQvwWwvB3oM"
+    "workflowId": "zxjhEiaQvwWwvB3oM",
+    "preProcessors": [],
+    "postProcessors": [],
+    "monitors": [],
+    "results": []
 }