Skip to content

Units: Structured Representation

The JSON structured representations for the different types of units supported on our platform are contained in the expandable sections presented throughout the present page, accompanied each time by a corresponding example.

For a description of unit input templating, the reader is referred to this section of the documentation.

General Case

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
{
    "title": "workflow unit schema", 
    "schemaId": "workflow-unit", 
    "required": [
        "type", 
        "flowchartId"
    ], 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "status": {
            "enum": [
                "idle", 
                "active", 
                "warning", 
                "error", 
                "finished"
            ], 
            "type": "string", 
            "description": "Status of the unit."
        }, 
        "head": {
            "type": "boolean", 
            "description": "Whether this unit is the first one to be executed."
        }, 
        "flowchartId": {
            "type": "string", 
            "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
        }, 
        "name": {
            "type": "string", 
            "description": "name of the unit. e.g. pw_scf"
        }, 
        "next": {
            "type": "string", 
            "description": "Next unit's flowchartId. If empty, the current unit is the last."
        }, 
        "type": {
            "type": "string", 
            "description": "type of the unit"
        }
    }
}
1
2
3
4
5
6
7
{
    "status": "idle", 
    "type": "execution", 
    "head": true, 
    "flowchartId": "pw-scf", 
    "name": "pw_scf"
}

Execution

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
{
    "required": [
        "input", 
        "application"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }, 
        {
            "schemaId": "workflow-unit-runtime-runtime-items", 
            "type": "object", 
            "properties": {
                "postProcessors": {
                    "items": {
                        "schemaId": "workflow-unit-runtime-runtime-item", 
                        "oneOf": [
                            {
                                "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the post-processors for this calculation"
                }, 
                "results": {
                    "items": {
                        "schemaId": "workflow-unit-runtime-runtime-item", 
                        "oneOf": [
                            {
                                "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the results for this calculation"
                }, 
                "preProcessors": {
                    "items": {
                        "schemaId": "workflow-unit-runtime-runtime-item", 
                        "oneOf": [
                            {
                                "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the pre-processors for this calculation"
                }, 
                "monitors": {
                    "items": {
                        "schemaId": "workflow-unit-runtime-runtime-item", 
                        "oneOf": [
                            {
                                "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                "required": [
                                    "name"
                                ], 
                                "type": "object", 
                                "properties": {
                                    "name": {
                                        "type": "string", 
                                        "description": "The name of this item. e.g. scf_accuracy"
                                    }
                                }, 
                                "title": "result schema"
                            }
                        ], 
                        "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                        "title": "runtime item schema"
                    }, 
                    "type": "array", 
                    "description": "names of the monitors for this calculation"
                }
            }, 
            "title": "runtime items schema (pre-/post-processors, monitors, results"
        }
    ], 
    "schemaId": "workflow-unit-execution", 
    "title": "execution unit schema (base)", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "application": {
            "description": "Contains information about the simulation engine/application.", 
            "title": "application schema (base)", 
            "schemaId": "software-application", 
            "required": [
                "name"
            ], 
            "type": "object", 
            "properties": {
                "build": {
                    "type": "string", 
                    "description": "Application build. e.g. VTST"
                }, 
                "shortName": {
                    "type": "string", 
                    "description": "The short name of the application. e.g. qe"
                }, 
                "version": {
                    "type": "string", 
                    "description": "Application version. e.g. 5.3.5"
                }, 
                "name": {
                    "type": "string", 
                    "description": "The name of the application. e.g. espresso"
                }, 
                "summary": {
                    "type": "string", 
                    "description": "Application's short description."
                }
            }
        }, 
        "executable": {
            "required": [
                "name", 
                "applicationId"
            ], 
            "description": "Contains information about the simulation engine/application executable.", 
            "allOf": [
                {
                    "schemaId": "workflow-unit-runtime-runtime-items", 
                    "type": "object", 
                    "properties": {
                        "postProcessors": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the post-processors for this calculation"
                        }, 
                        "results": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the results for this calculation"
                        }, 
                        "preProcessors": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the pre-processors for this calculation"
                        }, 
                        "monitors": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the monitors for this calculation"
                        }
                    }, 
                    "title": "runtime items schema (pre-/post-processors, monitors, results"
                }
            ], 
            "schemaId": "software-executable", 
            "title": "executable schema", 
            "type": "object", 
            "properties": {
                "applicationId": {
                    "items": {
                        "type": "string"
                    }, 
                    "type": "array", 
                    "description": "_ids of the application this executable belongs to"
                }, 
                "name": {
                    "type": "string", 
                    "description": "The name of the executable. e.g. pw.x"
                }
            }
        }, 
        "type": {
            "enum": [
                "execution"
            ]
        }, 
        "flavor": {
            "required": [
                "name", 
                "executableId"
            ], 
            "description": "Contains information about the simulation engine/application flavor.", 
            "allOf": [
                {
                    "schemaId": "workflow-unit-runtime-runtime-items", 
                    "type": "object", 
                    "properties": {
                        "postProcessors": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the post-processors for this calculation"
                        }, 
                        "results": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the results for this calculation"
                        }, 
                        "preProcessors": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the pre-processors for this calculation"
                        }, 
                        "monitors": {
                            "items": {
                                "schemaId": "workflow-unit-runtime-runtime-item", 
                                "oneOf": [
                                    {
                                        "schemaId": "workflow-unit-runtime-runtime-item-name-object", 
                                        "required": [
                                            "name"
                                        ], 
                                        "type": "object", 
                                        "properties": {
                                            "name": {
                                                "type": "string", 
                                                "description": "The name of this item. e.g. scf_accuracy"
                                            }
                                        }, 
                                        "title": "result schema"
                                    }
                                ], 
                                "description": "currently using named onlject only b/c of problems using oneOf, but can be any on _runtime_item*", 
                                "title": "runtime item schema"
                            }, 
                            "type": "array", 
                            "description": "names of the monitors for this calculation"
                        }
                    }, 
                    "title": "runtime items schema (pre-/post-processors, monitors, results"
                }
            ], 
            "schemaId": "software-flavor", 
            "title": "flavor schema", 
            "type": "object", 
            "properties": {
                "input": {
                    "items": {
                        "schemaId": "workflow-unit-input-inputitemid", 
                        "required": [
                            "templateId"
                        ], 
                        "type": "object", 
                        "properties": {
                            "name": {
                                "type": "string", 
                                "description": "name of the resulting input file, if different than template name"
                            }, 
                            "templateId": {
                                "type": "string"
                            }
                        }, 
                        "title": "execution unit input item schema for physics-based simulation engines"
                    }, 
                    "type": "array", 
                    "title": "execution unit input schema"
                }, 
                "executableId": {
                    "type": "string", 
                    "description": "_id of the executable this flavor belongs to"
                }, 
                "name": {
                    "type": "string", 
                    "description": "The name of the executable flavor. e.g. `pw_scf`"
                }
            }
        }, 
        "input": {
            "description": "unit input (type to be specified by the application's execution unit)"
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
{
    "status": "idle", 
    "executable": {
        "name": "pw.x", 
        "results": [
            {
                "name": "atomic_forces"
            }
        ], 
        "postProcessors": [], 
        "preProcessors": [], 
        "advancedComputeOptions": true, 
        "applicationId": [
            "eaJepm4AWfqpaCw59"
        ], 
        "monitors": [
            {
                "name": "standard_output"
            }
        ], 
        "isDefault": true
    }, 
    "flowchartId": "execution", 
    "name": "execution", 
    "results": [
        {
            "name": "harris_foulkes_estimate"
        }
    ], 
    "head": true, 
    "next": "pw-bands", 
    "application": {
        "shortName": "qe", 
        "version": "5.1.1", 
        "name": "espresso", 
        "summary": "Quantum Espresso"
    }, 
    "postProcessors": [], 
    "preProcessors": [], 
    "input": [
        {
            "content": "K_POINTS automatic\n2 2 2 0 0 0", 
            "name": "pw_scf.in"
        }
    ], 
    "compute": null, 
    "flavor": {
        "input": [
            {
                "templateId": "dJ7HYz5pQ4AuN5qc9"
            }
        ], 
        "executableId": "4987JFJ3kKbwvFSG7", 
        "name": "pw_scf"
    }, 
    "type": "execution", 
    "monitors": [
        {
            "name": "scf_accuracy"
        }, 
        {
            "name": "standard_output"
        }
    ]
}

Processing

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
{
    "required": [
        "operation", 
        "operationType", 
        "inputData"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "schemaId": "workflow-unit-processing", 
    "title": "processing unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "operation": {
            "type": "string", 
            "description": "Contains information about the operation used."
        }, 
        "type": {
            "enum": [
                "processing"
            ]
        }, 
        "inputData": {
            "description": "unit input (type to be specified by the child units)"
        }, 
        "operationType": {
            "type": "string", 
            "description": "Contains information about the specific type of the operation used."
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
{
    "status": "idle", 
    "flowchartId": "data_transformation_manipulation", 
    "name": "data_transformation_manipulation", 
    "operationType": "manipulation", 
    "operation": "data_transformation", 
    "type": "processing", 
    "inputData": {
        "cleanMissingData": true, 
        "replaceNoneValuesWith": 0, 
        "removeDuplicateRows": true
    }
}

I/O

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
{
    "required": [
        "subtype", 
        "source", 
        "input"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "schemaId": "workflow-unit-io", 
    "title": "data IO unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "subtype": {
            "enum": [
                "input", 
                "output", 
                "dataFrame"
            ]
        }, 
        "type": {
            "enum": [
                "io"
            ]
        }, 
        "input": {
            "items": {
                "anyOf": [
                    {
                        "schemaId": "workflow-unit-io-api", 
                        "required": [
                            "endpoint", 
                            "endpoint_options"
                        ], 
                        "type": "object", 
                        "properties": {
                            "endpoint": {
                                "type": "string", 
                                "description": "rest API endpoint"
                            }, 
                            "endpoint_options": {
                                "type": "object", 
                                "description": "rest API endpoint options"
                            }, 
                            "name": {
                                "type": "string", 
                                "description": "the name of the variable in local scope to save the data under"
                            }
                        }, 
                        "title": "data IO rest API input schema"
                    }, 
                    {
                        "schemaId": "workflow-unit-io-db", 
                        "type": "object", 
                        "oneOf": [
                            {
                                "required": [
                                    "ids"
                                ], 
                                "properties": {
                                    "ids": {
                                        "type": "array", 
                                        "description": "IDs of item to retrieve from db"
                                    }
                                }
                            }, 
                            {
                                "required": [
                                    "collection", 
                                    "draft"
                                ], 
                                "properties": {
                                    "draft": {
                                        "default": true, 
                                        "type": "boolean", 
                                        "description": "whether the result should be saved as draft"
                                    }, 
                                    "collection": {
                                        "type": "string", 
                                        "description": "db collection name"
                                    }
                                }
                            }
                        ], 
                        "title": "data IO database input/output schema"
                    }
                ]
            }, 
            "type": "array"
        }, 
        "source": {
            "enum": [
                "api", 
                "db"
            ]
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
{
    "status": "idle", 
    "head": true, 
    "flowchartId": "io", 
    "name": "io", 
    "subtype": "input", 
    "source": "api", 
    "input": [
        {
            "endpoint": "data-frame", 
            "endpoint_options": {
                "headers": {
                    "X-User-Id": "", 
                    "X-Auth-Token": ""
                }, 
                "data": {
                    "targets": [
                        "band_gaps:indirect", 
                        "band_gaps:direct"
                    ], 
                    "features": [
                        "elemental_ratio:Si", 
                        "elemental_ratio:Ge", 
                        "ionization_potential:Ge", 
                        "ionization_potential:Si"
                    ], 
                    "ids": [
                        "KuAsBRwofzGfHPWiT"
                    ]
                }, 
                "method": "POST", 
                "params": {
                    "query": {
                        "formula": "SiGe"
                    }
                }
            }
        }
    ], 
    "type": "io"
}

Assignment

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
{
    "required": [
        "name", 
        "value"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "schemaId": "workflow-unit-assignment", 
    "title": "assignment unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "operand": {
            "type": "string", 
            "description": "Name of the global variable. e.g. 'x'"
        }, 
        "input": {
            "items": {
                "schemaId": "workflow-unit-input-inputitemscope", 
                "required": [
                    "scope", 
                    "name"
                ], 
                "type": "object", 
                "properties": {
                    "scope": {
                        "type": "string", 
                        "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'"
                    }, 
                    "name": {
                        "type": "string", 
                        "description": "Name of the input data. e.g. total_energy"
                    }
                }, 
                "title": "workflow unit input schema"
            }, 
            "type": "array", 
            "description": "Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment."
        }, 
        "type": {
            "enum": [
                "assignment"
            ]
        }, 
        "value": {
            "type": "string", 
            "description": "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)"
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
{
    "status": "idle", 
    "head": true, 
    "flowchartId": "assignment", 
    "name": "assignment", 
    "value": "N_K_x+N_K_y+1", 
    "operand": "N_K_x", 
    "input": [
        {
            "scope": "global", 
            "name": "N_K_x"
        }, 
        {
            "scope": "global", 
            "name": "N_K_y"
        }
    ], 
    "type": "assignment"
}

Conditional

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
{
    "required": [
        "input", 
        "statement", 
        "then", 
        "else"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "schemaId": "workflow-unit-condition", 
    "title": "condition unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "then": {
            "type": "string", 
            "description": "Flowchart ID reference for `then` part of the condition."
        }, 
        "maxOccurrences": {
            "type": "integer", 
            "description": "Maximum occurrence of the condition, usable for loops."
        }, 
        "else": {
            "type": "string", 
            "description": "Flowchart ID reference for `else` part of the condition."
        }, 
        "statement": {
            "type": "string", 
            "description": "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'"
        }, 
        "input": {
            "items": {
                "schemaId": "workflow-unit-input-inputitemscope", 
                "required": [
                    "scope", 
                    "name"
                ], 
                "type": "object", 
                "properties": {
                    "scope": {
                        "type": "string", 
                        "description": "Scope of the variable. e.g. 'global' or 'flowchart_id_2'"
                    }, 
                    "name": {
                        "type": "string", 
                        "description": "Name of the input data. e.g. total_energy"
                    }
                }, 
                "title": "workflow unit input schema"
            }, 
            "type": "array", 
            "description": "Input information for condition."
        }, 
        "type": {
            "enum": [
                "condition"
            ]
        }, 
        "throwException": {
            "type": "boolean", 
            "description": "Throw exception on reaching to maximum occurence."
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
{
    "status": "idle", 
    "then": "sample_id_4", 
    "head": true, 
    "flowchartId": "condition", 
    "name": "condition", 
    "maxOccurrences": 100, 
    "else": "sample_id_6", 
    "statement": "abs(x-total_energy) < 1e-5", 
    "input": [
        {
            "scope": "global", 
            "name": "x"
        }, 
        {
            "scope": "sample_id_2", 
            "name": "total_energy"
        }
    ], 
    "type": "condition", 
    "throwException": true
}

Map

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
{
    "required": [
        "input", 
        "workflowId"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "schemaId": "workflow-unit-map", 
    "title": "map unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "input": {
            "oneOf": [
                {
                    "required": [
                        "scope", 
                        "name"
                    ], 
                    "properties": {
                        "scope": {
                            "type": "string", 
                            "description": "Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given."
                        }, 
                        "name": {
                            "type": "string", 
                            "description": "Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given."
                        }
                    }
                }, 
                {
                    "required": [
                        "values"
                    ], 
                    "properties": {
                        "values": {
                            "items": {
                                "type": "string"
                            }, 
                            "type": "array", 
                            "description": "Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given."
                        }
                    }
                }
            ], 
            "required": [
                "target"
            ], 
            "type": "object", 
            "description": "Input information for map.", 
            "properties": {
                "target": {
                    "type": "string", 
                    "description": "Name of the target variable to substitute using the values below. e.g. K_POINTS"
                }
            }
        }, 
        "workflowId": {
            "type": "string", 
            "description": "Id of workflow to run inside map"
        }, 
        "type": {
            "enum": [
                "map"
            ]
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
{
    "status": "idle", 
    "head": true, 
    "flowchartId": "map", 
    "name": "map", 
    "workflowId": "zxjhEiaQvwWwvB3oM", 
    "input": {
        "values": [
            "2 2 2 0 0 0", 
            "3 3 3 0 0 0", 
            "4 4 4 0 0 0"
        ], 
        "target": "MAP_K_POINTS_1"
    }, 
    "type": "map"
}

Reduce

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
{
    "required": [
        "mapFlowchartId", 
        "input"
    ], 
    "allOf": [
        {
            "schemaId": "workflow-unit", 
            "required": [
                "type", 
                "flowchartId"
            ], 
            "type": "object", 
            "properties": {
                "status": {
                    "enum": [
                        "idle", 
                        "active", 
                        "warning", 
                        "error", 
                        "finished"
                    ], 
                    "type": "string", 
                    "description": "Status of the unit."
                }, 
                "head": {
                    "type": "boolean", 
                    "description": "Whether this unit is the first one to be executed."
                }, 
                "flowchartId": {
                    "type": "string", 
                    "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow."
                }, 
                "name": {
                    "type": "string", 
                    "description": "name of the unit. e.g. pw_scf"
                }, 
                "next": {
                    "type": "string", 
                    "description": "Next unit's flowchartId. If empty, the current unit is the last."
                }, 
                "type": {
                    "type": "string", 
                    "description": "type of the unit"
                }
            }, 
            "title": "workflow unit schema"
        }
    ], 
    "schemaId": "workflow-unit-reduce", 
    "title": "reduce unit schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "type": "object", 
    "properties": {
        "input": {
            "items": {
                "required": [
                    "operation", 
                    "arguments"
                ], 
                "type": "object", 
                "properties": {
                    "operation": {
                        "type": "string", 
                        "description": "reduce operation, e.g. aggregate"
                    }, 
                    "arguments": {
                        "items": {
                            "type": "string"
                        }, 
                        "type": "array", 
                        "description": "arguments which are passed to reduce operation function"
                    }
                }
            }, 
            "type": "array", 
            "description": "input information for reduce unit"
        }, 
        "type": {
            "enum": [
                "reduce"
            ]
        }, 
        "mapFlowchartId": {
            "type": "string", 
            "description": "corresponding map unit flowchart ID"
        }
    }
}
 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
{
    "status": "idle", 
    "head": true, 
    "flowchartId": "reduce", 
    "name": "reduce", 
    "mapFlowchartId": "1", 
    "input": [
        {
            "operation": "aggregate", 
            "arguments": [
                "band_gaps"
            ]
        }
    ], 
    "type": "reduce"
}