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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit" } } } |
1 2 3 4 5 6 7 8 9 10 | { "status": "idle", "head": true, "flowchartId": "pw-scf", "name": "pw_scf", "tags": [ "test-tags" ], "type": "execution" } |
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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¶
DataFrame¶
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 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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" }, { "allof": [ { "schemaId": "reusable-file-metadata", "properties": { "basename": { "type": "string", "description": "Basename of the file" }, "pathname": { "type": "string", "description": "Relative path to the directory that contains the file." }, "filetype": { "type": "string", "description": "What kind of file this is, e.g. image / text" } }, "title": "file_metadata" } ], "schemaId": "workflow-unit-io-object-storage", "required": [ "objectData", "basename" ], "title": "object_storage io schema", "type": "object", "properties": { "overwrite": { "default": false, "type": "boolean", "description": "if a file with the same filename already exists, whether to overwrite the old file" }, "objectData": { "schemaId": "object-storage-container-data", "required": [ "CONTAINER", "NAME", "PROVIDER", "REGION" ], "properties": { "CONTAINER": { "type": "string", "description": "Object storage container for the file" }, "NAME": { "type": "string", "description": "Name of the file inside the object storage bucket" }, "TIMESTAMP": { "type": "string", "description": "Unix timestamp showing when the file was last modified" }, "REGION": { "type": "string", "description": "Region for the object container specified in Container" }, "PROVIDER": { "type": "string", "description": "Object storage provider" }, "SIZE": { "type": "integer", "description": "Size of the file in bytes" } }, "title": "Object Storage Container Data" } } } ] }, "type": "array" }, "source": { "enum": [ "api", "db", "object_storage" ] } } } |
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" } |
API¶
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 | { "title": "data IO rest API input schema", "schemaId": "workflow-unit-io-api", "required": [ "endpoint", "endpoint_options" ], "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "endpoint": { "type": "string", "description": "rest API endpoint" }, "endpoint_options": { "type": "object", "description": "rest API endpoint options" }, "name": { "type": "string", "description": "the name of the variable in local scope to save the data under" } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 | { "endpoint": "data-frame", "endpoint_options": { "headers": { "X-User-Id": "", "X-Auth-Token": "" }, "data": { "targets": [ "band_gaps:indirect", "band_gaps:direct" ], "features": [ "elemental_ratio:Si", "elemental_ratio:Ge", "ionization_potential:Ge", "ionization_potential:Si" ], "ids": [ "KuAsBRwofzGfHPWiT" ] }, "method": "POST", "params": { "query": { "formula": "SiGe" } } }, "name": "DATA" } |
Database¶
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 | { "schemaId": "workflow-unit-io-db", "oneOf": [ { "required": [ "ids" ], "properties": { "ids": { "type": "array", "description": "IDs of item to retrieve from db" } } }, { "required": [ "collection", "draft" ], "properties": { "draft": { "default": true, "type": "boolean", "description": "whether the result should be saved as draft" }, "collection": { "type": "string", "description": "db collection name" } } } ], "type": "object", "$schema": "http://json-schema.org/draft-04/schema#", "title": "data IO database input/output schema" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 | { "targets": [ "band_gaps:indirect", "band_gaps:direct" ], "features": [ "elemental_ratio:Si", "elemental_ratio:Ge", "ionization_potential:Ge", "ionization_potential:Si" ], "ids": [ "KuAsBRwofzGfHPWiT" ] } |
Object Storage¶
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": [ "objectData", "basename" ], "allof": [ { "schemaId": "reusable-file-metadata", "properties": { "basename": { "type": "string", "description": "Basename of the file" }, "pathname": { "type": "string", "description": "Relative path to the directory that contains the file." }, "filetype": { "type": "string", "description": "What kind of file this is, e.g. image / text" } }, "title": "file_metadata" } ], "schemaId": "workflow-unit-io-object-storage", "title": "object_storage io schema", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "overwrite": { "default": false, "type": "boolean", "description": "if a file with the same filename already exists, whether to overwrite the old file" }, "objectData": { "schemaId": "object-storage-container-data", "required": [ "CONTAINER", "NAME", "PROVIDER", "REGION" ], "properties": { "CONTAINER": { "type": "string", "description": "Object storage container for the file" }, "NAME": { "type": "string", "description": "Name of the file inside the object storage bucket" }, "TIMESTAMP": { "type": "string", "description": "Unix timestamp showing when the file was last modified" }, "REGION": { "type": "string", "description": "Region for the object container specified in Container" }, "PROVIDER": { "type": "string", "description": "Object storage provider" }, "SIZE": { "type": "integer", "description": "Size of the file in bytes" } }, "title": "Object Storage Container Data" } } } |
1 2 3 4 5 6 7 8 9 10 11 12 | { "basename": "index.html", "overwrite": true, "objectData": { "CONTAINER": "production-20160630-cluster-001", "NAME": "/cluster-001-home/jrd101/data/jrd101-default/kernel-train-Cxmkj97aXKZeaRZov/Cxmkj97aXKZeaRZov.json", "TIMESTAMP": "1614217411", "REGION": "us-east-1", "PROVIDER": "aws", "SIZE": 6582 } } |
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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 | { "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" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into 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" } |