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add workflows tutorial
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@xjf729
xjf729 committed Sep 9, 2020
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2 changes: 1 addition & 1 deletion .gitignore
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.DS_Store

.idea
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
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23 changes: 23 additions & 0 deletions workflow/example/energy/Cu13CO.vasp
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uCO
1.0
15.0000000000 0.0000000000 0.0000000000
0.0000000000 15.0000000000 0.0000000000
0.0000000000 0.0000000000 15.0000000000
Cu C O
13 1 1
Direct
0.29255199 0.42092073 0.55259699
0.37696526 0.54988116 0.48841801
0.39522722 0.29068169 0.56714594
0.53460556 0.50826335 0.48202407
0.55178762 0.34662506 0.52895922
0.44931993 0.43510738 0.61078960
0.41893646 0.39771932 0.45105094
0.22642294 0.57401496 0.54163808
0.33609793 0.54486251 0.65133464
0.35243326 0.68476540 0.57004708
0.48953167 0.66914743 0.48044616
0.61082166 0.47560528 0.61893958
0.48657888 0.59175914 0.61719167
0.73053688 0.48408267 0.64165282
0.80668276 0.49019393 0.63075513
6 changes: 6 additions & 0 deletions workflow/example/energy/energy.json
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{
"workflow": "EnergySingleWorkChain",
"webhook": "https://oapi.dingtalk.com/robot/send?access_token=xxx",
"resdir": "results_json",
"structure": "Cu13CO.vasp"
}
4 changes: 4 additions & 0 deletions workflow/example/energy/energy.yaml
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workflow: EnergySingleWorkChain
webhook: https://oapi.dingtalk.com/robot/send?access_token=xxx
resdir: results
structure: Cu13CO.vasp
17 changes: 17 additions & 0 deletions workflow/example/frequency/frequency.json
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{
"workflow": "FrequencySingleWorkChain",
"webhook": "https://oapi.dingtalk.com/robot/send?access_token=xxx",
"resdir": "results_json",
"structure": "ts.xyz",
"cell": [
10.239521,
11.352600,
27.891432
],
"metadata": {
"kind_section": {
"BASIS_SET": "DZVP-MOLOPT-SR-GTH",
"POTENTIAL": "GTH-PBE"
}
}
}
9 changes: 9 additions & 0 deletions workflow/example/frequency/frequency.yaml
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workflow: FrequencySingleWorkChain
webhook: https://oapi.dingtalk.com/robot/send?access_token=xxx
resdir: results_yaml
structure: ts.xyz
cell: [10.239521, 11.352600, 27.891432]
metadata:
kind_section:
BASIS_SET: DZVP-MOLOPT-SR-GTH
POTENTIAL: GTH-PBE
180 changes: 180 additions & 0 deletions workflow/example/frequency/results_yaml/frequency.txt
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# VIB|Frequency (cm^-1)
822.671493 102.981473 106.35094
0.516048 115.091911 118.97063
25.79499 130.259135 135.772235
37.652987 142.152677 142.707123
44.43329 147.641603 149.600904
50.32363 151.364016 153.776026
54.782021 155.905622 157.437252
60.36268 162.51646 164.44457
65.884324 166.274727 167.474832
72.069426 173.092481 174.198935
76.00602 177.941227 178.455974
79.284692 180.078673 181.580355
81.842642 182.902368 183.72238
84.772144 185.829838 186.170358
87.715578 188.300544 188.45907
90.42582 191.406445 192.25667
92.802667 194.412226 194.700678
95.161419 196.32895 197.488678
200.197288 200.981914 202.04353
203.693557 205.194455 206.683845
210.26437 211.617896 212.643172
216.114267 218.344266 220.813486
222.5608 224.15108 226.108062
229.555053 233.439259 235.598056
237.167868 241.132469 244.448396
247.366491 249.296453 250.882975
252.763926 261.640718 267.39898
269.828926 270.809386 274.41649
278.015723 278.245673 278.801823
280.969857 286.699648 287.974332
289.760164 291.722442 295.69505
301.770471 306.310336 309.207087
309.623901 314.079356 317.527283
319.290091 320.34596 320.57379
321.732923 326.134006 326.973059
329.446186 331.581148 332.938767
334.34106 336.239208 338.693355
340.824406 341.733315 342.812688
345.793164 348.012681 349.330198
350.32277 351.703165 353.269816
355.779598 356.700715 357.063432
358.126286 359.313516 361.749342
361.95259 363.420989 364.86863
365.054564 365.950088 366.78107
368.394785 369.486834 371.364843
372.123601 373.930667 374.819576
375.413369 375.571506 376.193178
379.004597 379.511733 381.566953
382.209938 385.245465 388.015395
391.090769 392.301761 393.168109
393.721602 394.755762 396.712673
399.804394 400.686016 402.210632
404.240308 405.284594 407.613658
410.371534 411.003002 411.535625
413.334487 414.647901 415.912295
416.529544 416.937139 418.773064
420.268595 422.595021 423.477
423.855166 425.283612 426.20228
426.826156 428.58328 430.435004
432.1615 433.215934 434.666373
435.468643 436.772511 437.365222
439.204996 441.056031 441.824227
442.711262 443.234643 444.709555
446.705825 447.964128 449.52293
450.189186 451.445536 451.88098
454.934433 455.183646 458.453333
459.161921 461.429815 461.842193
462.111892 464.284765 466.774308
467.823316 469.073411 469.239014
470.095429 470.379478 471.803646
473.218875 473.910425 474.292036
475.40236 475.592149 476.255679
477.04978 477.673026 478.795844
479.238854 479.582975 480.708835
481.933207 482.707501 483.302817
484.446213 484.991929 487.17743
487.553918 488.190336 489.115824
489.770196 490.251264 490.638536
491.99634 492.812907 493.968718
494.629387 495.0494 495.369775
496.896138 498.406897 499.781949
500.753484 502.296842 503.06596
503.690858 506.410702 507.599703
508.986083 509.206745 510.76839
511.626478 512.680938 514.049169
515.063501 515.581407 517.195415
517.848629 519.904653 521.01451
523.181294 524.31634 524.955442
527.446935 527.722356 528.477389
529.060481 529.89182 530.405337
531.053077 531.635705 532.788393
533.815465 535.064099 535.954503
536.265676 537.155668 537.661615
539.382767 539.576773 540.929188
541.362772 542.236128 543.10474
544.005791 544.724487 546.143882
546.548961 547.83723 548.207786
549.396004 549.88632 550.584505
551.144421 552.481001 553.692142
554.998597 555.312321 556.553002
557.365136 558.689538 559.055434
560.080152 561.085838 561.565995
562.312277 562.956108 564.747218
564.847716 565.790249 566.904142
567.13667 568.256722 568.733474
569.489324 570.906703 572.321656
572.773535 573.29137 575.880487
576.465822 578.056281 580.6936
581.060462 581.942016 582.713186
584.000368 584.992002 585.798625
586.174023 588.215485 589.247439
590.189072 590.316079 591.55198
592.292429 593.520553 594.854048
596.215532 597.117459 598.4114
598.594203 601.157897 601.419229
603.415652 605.160668 605.642716
606.508509 608.202905 609.487993
611.327037 611.776566 614.770257
616.583054 617.50529 618.087148
619.444165 621.282611 622.538204
623.421271 623.615326 624.956145
625.382975 625.932286 626.340737
627.652909 628.328285 629.358535
630.665051 631.889144 635.034974
635.481968 636.521502 637.372645
638.212088 639.45816 640.74974
641.356521 642.788421 643.565376
645.707216 647.491249 647.824552
648.79109 649.443918 649.707687
650.886181 651.595359 652.963862
655.164396 656.024056 658.502833
659.257443 660.613036 660.99969
663.074493 665.208961 667.818783
668.230049 669.713058 673.063768
674.729702 675.255 676.364348
679.824678 680.952954 682.976039
685.126555 685.900307 687.30158
688.522586 690.828239 693.850434
694.095702 695.353613 698.556436
700.835638 701.657604 701.931517
704.810472 705.407663 707.47666
710.658625 711.361686 715.225149
717.357698 717.63935 721.067493
722.021091 724.108092 729.599236
732.666489 734.672762 736.059383
737.829762 740.205763 743.28942
745.286543 746.064227 746.826885
748.530864 751.974819 759.6465
760.830061 761.565985 762.099
763.435539 767.207438 769.182755
769.66429 770.020797 772.298113
773.54125 773.808792 783.416285
787.357714 792.588636 800.736603
812.674977 817.760207 823.886196
824.516288 829.560127 833.342502
837.333207 845.571952 847.889053
849.450326 851.467802 854.25833
856.524947 859.471518 861.386964
862.39933 863.593711 865.758027
866.806049 871.902616 872.356282
873.743664 878.618179 884.218797
886.601973 887.226003 888.965007
889.033765 896.432901 898.488912
901.595121 907.84183 908.463368
912.785481 913.623373 914.697344
916.377948 917.977475 919.592238
920.299864 926.230008 928.740105
223.169627 1515.124018 1619.047978
621.334382 1622.185519 1622.574693
622.631119 1623.428949 1623.565978
624.503943 1626.311657 1630.860109
632.733742 3445.774876 3446.505607
3446.729866 3448.268433 3461.291629
3468.78285 3473.125885 3474.0538
3475.301741 3475.730897 3536.333295
3646.423105 3674.349629 3680.304574
3682.037258 3683.383078 3686.357917
3687.968383 3689.149989 3689.406742
3690.112754 3691.865737 3692.122167
3 changes: 3 additions & 0 deletions workflow/example/frequency/results_yaml/results.dat
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# Your work directory is /home/chenglab/xjf/projects/ecint/test/frequency, PK: 1476
# Step: Frequency, PK: 1481
frequency file: frequency.txt
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