quantui 0.5.1__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- quantui/__init__.py +311 -0
- quantui/analytics.py +609 -0
- quantui/app.py +5650 -0
- quantui/app_analysis.py +662 -0
- quantui/app_builders.py +2465 -0
- quantui/app_exports.py +194 -0
- quantui/app_formatters.py +493 -0
- quantui/app_history.py +624 -0
- quantui/app_runflow.py +1544 -0
- quantui/app_visualization.py +2620 -0
- quantui/ase_bridge.py +236 -0
- quantui/benchmarks.py +1543 -0
- quantui/c_stderr.py +124 -0
- quantui/cactus.py +88 -0
- quantui/calc_log.py +1116 -0
- quantui/calculator.py +204 -0
- quantui/cancellation.py +88 -0
- quantui/cli.py +288 -0
- quantui/comparison.py +306 -0
- quantui/config.py +725 -0
- quantui/data/js/3Dmol-min.js +2 -0
- quantui/data/js/3Dmol-min.js.LICENSE.txt +5 -0
- quantui/data/library/library.sqlite +0 -0
- quantui/data/manifests/bulk_qm9.json +1 -0
- quantui/data/manifests/curated.json +15482 -0
- quantui/data/manifests/presets.json +816 -0
- quantui/descriptor_cards.py +186 -0
- quantui/freq_calc.py +712 -0
- quantui/freq_ir_workers.py +229 -0
- quantui/gpu_offload.py +278 -0
- quantui/help_content.py +474 -0
- quantui/ir_plot.py +130 -0
- quantui/issue_tracker.py +170 -0
- quantui/live_log.py +387 -0
- quantui/log_utils.py +492 -0
- quantui/molecule.py +577 -0
- quantui/molecule_library.py +433 -0
- quantui/nmr_calc.py +437 -0
- quantui/optimizer.py +670 -0
- quantui/orbital_visualization.py +1102 -0
- quantui/pes_scan.py +420 -0
- quantui/preopt.py +355 -0
- quantui/progress.py +111 -0
- quantui/pubchem.py +1157 -0
- quantui/reorganization_energy.py +435 -0
- quantui/results_storage.py +902 -0
- quantui/security.py +14 -0
- quantui/session_calc.py +622 -0
- quantui/structure_providers.py +277 -0
- quantui/tddft_calc.py +307 -0
- quantui/user_settings.py +238 -0
- quantui/utils.py +287 -0
- quantui/vib_cache.py +247 -0
- quantui/visualization_py3dmol.py +593 -0
- quantui/viz_assets.py +101 -0
- quantui/viz_backend_router.py +243 -0
- quantui-0.5.1.dist-info/METADATA +533 -0
- quantui-0.5.1.dist-info/RECORD +62 -0
- quantui-0.5.1.dist-info/WHEEL +5 -0
- quantui-0.5.1.dist-info/entry_points.txt +2 -0
- quantui-0.5.1.dist-info/licenses/LICENSE +21 -0
- quantui-0.5.1.dist-info/top_level.txt +1 -0
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340
|
+
"category": "small-organic",
|
|
341
|
+
"source": "preset",
|
|
342
|
+
"charge": 0,
|
|
343
|
+
"multiplicity": 1,
|
|
344
|
+
"description": "Ammonia (pyramidal)",
|
|
345
|
+
"atoms": [
|
|
346
|
+
"N",
|
|
347
|
+
"H",
|
|
348
|
+
"H",
|
|
349
|
+
"H"
|
|
350
|
+
],
|
|
351
|
+
"coordinates": [
|
|
352
|
+
[
|
|
353
|
+
0.0,
|
|
354
|
+
0.0,
|
|
355
|
+
0.0
|
|
356
|
+
],
|
|
357
|
+
[
|
|
358
|
+
0.0,
|
|
359
|
+
0.94,
|
|
360
|
+
0.33
|
|
361
|
+
],
|
|
362
|
+
[
|
|
363
|
+
0.81,
|
|
364
|
+
-0.47,
|
|
365
|
+
0.33
|
|
366
|
+
],
|
|
367
|
+
[
|
|
368
|
+
-0.81,
|
|
369
|
+
-0.47,
|
|
370
|
+
0.33
|
|
371
|
+
]
|
|
372
|
+
]
|
|
373
|
+
},
|
|
374
|
+
{
|
|
375
|
+
"id": "C2H6",
|
|
376
|
+
"name": "C2H6",
|
|
377
|
+
"formula": "C2H6",
|
|
378
|
+
"category": "small-organic",
|
|
379
|
+
"source": "preset",
|
|
380
|
+
"charge": 0,
|
|
381
|
+
"multiplicity": 1,
|
|
382
|
+
"description": "Ethane (single bond)",
|
|
383
|
+
"atoms": [
|
|
384
|
+
"C",
|
|
385
|
+
"C",
|
|
386
|
+
"H",
|
|
387
|
+
"H",
|
|
388
|
+
"H",
|
|
389
|
+
"H",
|
|
390
|
+
"H",
|
|
391
|
+
"H"
|
|
392
|
+
],
|
|
393
|
+
"coordinates": [
|
|
394
|
+
[
|
|
395
|
+
0.0,
|
|
396
|
+
0.0,
|
|
397
|
+
0.0
|
|
398
|
+
],
|
|
399
|
+
[
|
|
400
|
+
1.54,
|
|
401
|
+
0.0,
|
|
402
|
+
0.0
|
|
403
|
+
],
|
|
404
|
+
[
|
|
405
|
+
-0.51,
|
|
406
|
+
0.89,
|
|
407
|
+
0.0
|
|
408
|
+
],
|
|
409
|
+
[
|
|
410
|
+
-0.51,
|
|
411
|
+
-0.44,
|
|
412
|
+
0.89
|
|
413
|
+
],
|
|
414
|
+
[
|
|
415
|
+
-0.51,
|
|
416
|
+
-0.44,
|
|
417
|
+
-0.89
|
|
418
|
+
],
|
|
419
|
+
[
|
|
420
|
+
2.05,
|
|
421
|
+
0.89,
|
|
422
|
+
0.0
|
|
423
|
+
],
|
|
424
|
+
[
|
|
425
|
+
2.05,
|
|
426
|
+
-0.44,
|
|
427
|
+
0.89
|
|
428
|
+
],
|
|
429
|
+
[
|
|
430
|
+
2.05,
|
|
431
|
+
-0.44,
|
|
432
|
+
-0.89
|
|
433
|
+
]
|
|
434
|
+
]
|
|
435
|
+
},
|
|
436
|
+
{
|
|
437
|
+
"id": "C2H4",
|
|
438
|
+
"name": "C2H4",
|
|
439
|
+
"formula": "C2H4",
|
|
440
|
+
"category": "small-organic",
|
|
441
|
+
"source": "preset",
|
|
442
|
+
"charge": 0,
|
|
443
|
+
"multiplicity": 1,
|
|
444
|
+
"description": "Ethylene (double bond, planar)",
|
|
445
|
+
"atoms": [
|
|
446
|
+
"C",
|
|
447
|
+
"C",
|
|
448
|
+
"H",
|
|
449
|
+
"H",
|
|
450
|
+
"H",
|
|
451
|
+
"H"
|
|
452
|
+
],
|
|
453
|
+
"coordinates": [
|
|
454
|
+
[
|
|
455
|
+
0.0,
|
|
456
|
+
0.0,
|
|
457
|
+
0.0
|
|
458
|
+
],
|
|
459
|
+
[
|
|
460
|
+
1.34,
|
|
461
|
+
0.0,
|
|
462
|
+
0.0
|
|
463
|
+
],
|
|
464
|
+
[
|
|
465
|
+
-0.51,
|
|
466
|
+
0.93,
|
|
467
|
+
0.0
|
|
468
|
+
],
|
|
469
|
+
[
|
|
470
|
+
-0.51,
|
|
471
|
+
-0.93,
|
|
472
|
+
0.0
|
|
473
|
+
],
|
|
474
|
+
[
|
|
475
|
+
1.85,
|
|
476
|
+
0.93,
|
|
477
|
+
0.0
|
|
478
|
+
],
|
|
479
|
+
[
|
|
480
|
+
1.85,
|
|
481
|
+
-0.93,
|
|
482
|
+
0.0
|
|
483
|
+
]
|
|
484
|
+
]
|
|
485
|
+
},
|
|
486
|
+
{
|
|
487
|
+
"id": "C2H2",
|
|
488
|
+
"name": "C2H2",
|
|
489
|
+
"formula": "C2H2",
|
|
490
|
+
"category": "small-organic",
|
|
491
|
+
"source": "preset",
|
|
492
|
+
"charge": 0,
|
|
493
|
+
"multiplicity": 1,
|
|
494
|
+
"description": "Acetylene (triple bond, linear)",
|
|
495
|
+
"atoms": [
|
|
496
|
+
"C",
|
|
497
|
+
"C",
|
|
498
|
+
"H",
|
|
499
|
+
"H"
|
|
500
|
+
],
|
|
501
|
+
"coordinates": [
|
|
502
|
+
[
|
|
503
|
+
0.0,
|
|
504
|
+
0.0,
|
|
505
|
+
0.0
|
|
506
|
+
],
|
|
507
|
+
[
|
|
508
|
+
1.2,
|
|
509
|
+
0.0,
|
|
510
|
+
0.0
|
|
511
|
+
],
|
|
512
|
+
[
|
|
513
|
+
-1.06,
|
|
514
|
+
0.0,
|
|
515
|
+
0.0
|
|
516
|
+
],
|
|
517
|
+
[
|
|
518
|
+
2.26,
|
|
519
|
+
0.0,
|
|
520
|
+
0.0
|
|
521
|
+
]
|
|
522
|
+
]
|
|
523
|
+
},
|
|
524
|
+
{
|
|
525
|
+
"id": "CH3OH",
|
|
526
|
+
"name": "CH3OH",
|
|
527
|
+
"formula": "CH3OH",
|
|
528
|
+
"category": "small-organic",
|
|
529
|
+
"source": "preset",
|
|
530
|
+
"charge": 0,
|
|
531
|
+
"multiplicity": 1,
|
|
532
|
+
"description": "Methanol (alcohol)",
|
|
533
|
+
"atoms": [
|
|
534
|
+
"C",
|
|
535
|
+
"O",
|
|
536
|
+
"H",
|
|
537
|
+
"H",
|
|
538
|
+
"H",
|
|
539
|
+
"H"
|
|
540
|
+
],
|
|
541
|
+
"coordinates": [
|
|
542
|
+
[
|
|
543
|
+
0.66,
|
|
544
|
+
-0.02,
|
|
545
|
+
0.0
|
|
546
|
+
],
|
|
547
|
+
[
|
|
548
|
+
-0.75,
|
|
549
|
+
0.09,
|
|
550
|
+
0.0
|
|
551
|
+
],
|
|
552
|
+
[
|
|
553
|
+
1.03,
|
|
554
|
+
-0.54,
|
|
555
|
+
0.89
|
|
556
|
+
],
|
|
557
|
+
[
|
|
558
|
+
1.03,
|
|
559
|
+
-0.54,
|
|
560
|
+
-0.89
|
|
561
|
+
],
|
|
562
|
+
[
|
|
563
|
+
1.05,
|
|
564
|
+
0.99,
|
|
565
|
+
0.0
|
|
566
|
+
],
|
|
567
|
+
[
|
|
568
|
+
-1.07,
|
|
569
|
+
-0.83,
|
|
570
|
+
0.0
|
|
571
|
+
]
|
|
572
|
+
]
|
|
573
|
+
},
|
|
574
|
+
{
|
|
575
|
+
"id": "CH2O",
|
|
576
|
+
"name": "CH2O",
|
|
577
|
+
"formula": "CH2O",
|
|
578
|
+
"category": "small-organic",
|
|
579
|
+
"source": "preset",
|
|
580
|
+
"charge": 0,
|
|
581
|
+
"multiplicity": 1,
|
|
582
|
+
"description": "Formaldehyde (carbonyl group)",
|
|
583
|
+
"atoms": [
|
|
584
|
+
"C",
|
|
585
|
+
"O",
|
|
586
|
+
"H",
|
|
587
|
+
"H"
|
|
588
|
+
],
|
|
589
|
+
"coordinates": [
|
|
590
|
+
[
|
|
591
|
+
0.0,
|
|
592
|
+
0.0,
|
|
593
|
+
0.0
|
|
594
|
+
],
|
|
595
|
+
[
|
|
596
|
+
0.0,
|
|
597
|
+
0.0,
|
|
598
|
+
1.21
|
|
599
|
+
],
|
|
600
|
+
[
|
|
601
|
+
0.94,
|
|
602
|
+
0.0,
|
|
603
|
+
-0.59
|
|
604
|
+
],
|
|
605
|
+
[
|
|
606
|
+
-0.94,
|
|
607
|
+
0.0,
|
|
608
|
+
-0.59
|
|
609
|
+
]
|
|
610
|
+
]
|
|
611
|
+
},
|
|
612
|
+
{
|
|
613
|
+
"id": "CH3CHO",
|
|
614
|
+
"name": "CH3CHO",
|
|
615
|
+
"formula": "CH3CHO",
|
|
616
|
+
"category": "small-organic",
|
|
617
|
+
"source": "preset",
|
|
618
|
+
"charge": 0,
|
|
619
|
+
"multiplicity": 1,
|
|
620
|
+
"description": "Acetaldehyde (aldehyde group)",
|
|
621
|
+
"atoms": [
|
|
622
|
+
"C",
|
|
623
|
+
"C",
|
|
624
|
+
"O",
|
|
625
|
+
"H",
|
|
626
|
+
"H",
|
|
627
|
+
"H",
|
|
628
|
+
"H"
|
|
629
|
+
],
|
|
630
|
+
"coordinates": [
|
|
631
|
+
[
|
|
632
|
+
0.0,
|
|
633
|
+
0.0,
|
|
634
|
+
0.0
|
|
635
|
+
],
|
|
636
|
+
[
|
|
637
|
+
1.51,
|
|
638
|
+
0.0,
|
|
639
|
+
0.0
|
|
640
|
+
],
|
|
641
|
+
[
|
|
642
|
+
2.17,
|
|
643
|
+
1.03,
|
|
644
|
+
0.0
|
|
645
|
+
],
|
|
646
|
+
[
|
|
647
|
+
-0.36,
|
|
648
|
+
-0.52,
|
|
649
|
+
0.89
|
|
650
|
+
],
|
|
651
|
+
[
|
|
652
|
+
-0.36,
|
|
653
|
+
-0.52,
|
|
654
|
+
-0.89
|
|
655
|
+
],
|
|
656
|
+
[
|
|
657
|
+
-0.39,
|
|
658
|
+
1.02,
|
|
659
|
+
0.0
|
|
660
|
+
],
|
|
661
|
+
[
|
|
662
|
+
1.89,
|
|
663
|
+
-1.02,
|
|
664
|
+
0.0
|
|
665
|
+
]
|
|
666
|
+
]
|
|
667
|
+
},
|
|
668
|
+
{
|
|
669
|
+
"id": "CH3COOH",
|
|
670
|
+
"name": "CH3COOH",
|
|
671
|
+
"formula": "CH3COOH",
|
|
672
|
+
"category": "small-organic",
|
|
673
|
+
"source": "preset",
|
|
674
|
+
"charge": 0,
|
|
675
|
+
"multiplicity": 1,
|
|
676
|
+
"description": "Acetic acid (carboxylic acid)",
|
|
677
|
+
"atoms": [
|
|
678
|
+
"C",
|
|
679
|
+
"C",
|
|
680
|
+
"O",
|
|
681
|
+
"O",
|
|
682
|
+
"H",
|
|
683
|
+
"H",
|
|
684
|
+
"H",
|
|
685
|
+
"H"
|
|
686
|
+
],
|
|
687
|
+
"coordinates": [
|
|
688
|
+
[
|
|
689
|
+
0.0,
|
|
690
|
+
0.0,
|
|
691
|
+
0.0
|
|
692
|
+
],
|
|
693
|
+
[
|
|
694
|
+
1.51,
|
|
695
|
+
0.0,
|
|
696
|
+
0.0
|
|
697
|
+
],
|
|
698
|
+
[
|
|
699
|
+
2.09,
|
|
700
|
+
1.09,
|
|
701
|
+
0.0
|
|
702
|
+
],
|
|
703
|
+
[
|
|
704
|
+
2.16,
|
|
705
|
+
-1.18,
|
|
706
|
+
0.0
|
|
707
|
+
],
|
|
708
|
+
[
|
|
709
|
+
-0.36,
|
|
710
|
+
-0.52,
|
|
711
|
+
0.89
|
|
712
|
+
],
|
|
713
|
+
[
|
|
714
|
+
-0.36,
|
|
715
|
+
-0.52,
|
|
716
|
+
-0.89
|
|
717
|
+
],
|
|
718
|
+
[
|
|
719
|
+
-0.39,
|
|
720
|
+
1.02,
|
|
721
|
+
0.0
|
|
722
|
+
],
|
|
723
|
+
[
|
|
724
|
+
3.11,
|
|
725
|
+
-1.09,
|
|
726
|
+
0.0
|
|
727
|
+
]
|
|
728
|
+
]
|
|
729
|
+
},
|
|
730
|
+
{
|
|
731
|
+
"id": "C6H6",
|
|
732
|
+
"name": "C6H6",
|
|
733
|
+
"formula": "C6H6",
|
|
734
|
+
"category": "aromatic",
|
|
735
|
+
"source": "preset",
|
|
736
|
+
"charge": 0,
|
|
737
|
+
"multiplicity": 1,
|
|
738
|
+
"description": "Benzene (aromatic, hexagonal)",
|
|
739
|
+
"atoms": [
|
|
740
|
+
"C",
|
|
741
|
+
"C",
|
|
742
|
+
"C",
|
|
743
|
+
"C",
|
|
744
|
+
"C",
|
|
745
|
+
"C",
|
|
746
|
+
"H",
|
|
747
|
+
"H",
|
|
748
|
+
"H",
|
|
749
|
+
"H",
|
|
750
|
+
"H",
|
|
751
|
+
"H"
|
|
752
|
+
],
|
|
753
|
+
"coordinates": [
|
|
754
|
+
[
|
|
755
|
+
0.0,
|
|
756
|
+
1.4,
|
|
757
|
+
0.0
|
|
758
|
+
],
|
|
759
|
+
[
|
|
760
|
+
1.21,
|
|
761
|
+
0.7,
|
|
762
|
+
0.0
|
|
763
|
+
],
|
|
764
|
+
[
|
|
765
|
+
1.21,
|
|
766
|
+
-0.7,
|
|
767
|
+
0.0
|
|
768
|
+
],
|
|
769
|
+
[
|
|
770
|
+
0.0,
|
|
771
|
+
-1.4,
|
|
772
|
+
0.0
|
|
773
|
+
],
|
|
774
|
+
[
|
|
775
|
+
-1.21,
|
|
776
|
+
-0.7,
|
|
777
|
+
0.0
|
|
778
|
+
],
|
|
779
|
+
[
|
|
780
|
+
-1.21,
|
|
781
|
+
0.7,
|
|
782
|
+
0.0
|
|
783
|
+
],
|
|
784
|
+
[
|
|
785
|
+
0.0,
|
|
786
|
+
2.48,
|
|
787
|
+
0.0
|
|
788
|
+
],
|
|
789
|
+
[
|
|
790
|
+
2.15,
|
|
791
|
+
1.24,
|
|
792
|
+
0.0
|
|
793
|
+
],
|
|
794
|
+
[
|
|
795
|
+
2.15,
|
|
796
|
+
-1.24,
|
|
797
|
+
0.0
|
|
798
|
+
],
|
|
799
|
+
[
|
|
800
|
+
0.0,
|
|
801
|
+
-2.48,
|
|
802
|
+
0.0
|
|
803
|
+
],
|
|
804
|
+
[
|
|
805
|
+
-2.15,
|
|
806
|
+
-1.24,
|
|
807
|
+
0.0
|
|
808
|
+
],
|
|
809
|
+
[
|
|
810
|
+
-2.15,
|
|
811
|
+
1.24,
|
|
812
|
+
0.0
|
|
813
|
+
]
|
|
814
|
+
]
|
|
815
|
+
}
|
|
816
|
+
]
|