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CMMDE
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change gui template

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Aditya Wibawa Sakti 2 years ago
parent 1720218480
commit 95f1889cd6
16 changed files with 2679 additions and 1 deletions
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  1. 2
      README.md
  2. 62
      cmmde_gui/test/cmmd.engrad
  3. BIN
      cmmde_gui/test/cmmd.gbw
  4. 8
      cmmde_gui/test/cmmd.in
  5. 789
      cmmde_gui/test/cmmd.opt
  6. 1709
      cmmde_gui/test/cmmd.out
  7. BIN
      cmmde_gui/test/cmmd.xtbrestart
  8. 14
      cmmde_gui/test/cmmd.xyz
  9. 6
      cmmde_gui/test/cmmd_property.txt
  10. 56
      cmmde_gui/test/cmmd_trj.xyz
  11. 1
      cmmde_gui/test/geom.smi
  12. 14
      cmmde_gui/test/geom.xyz
  13. 10
      cmmde_gui/test/run.sh
  14. 8
      cmmde_gui/test/run_babel.sh
  15. 1
      cmmde_gui/test/slurm-2745.out
  16. 0
      cmmde_gui/test/slurm-2746.out

2
README.md
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@ -36,7 +36,7 @@ Informasi lebih lanjut: cmmde@mki.or.id
## Installation
1. Cloning the repository:
```bash
git clone https://git.mki.or.id/CoreDev/CMMDE
git clone https://git.mki.or.id/coredev/CMMDE
```
2. Change directory to CMMDE:
```bash

62
cmmde_gui/test/cmmd.engrad
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@ -0,0 +1,62 @@
#
# Number of atoms
#
12
#
# The current total energy in Eh
#
-15.879640652450
#
# The current gradient in Eh/bohr
#
0.000083151256
0.000032627904
-0.000000801280
-0.000011773444
-0.000092719019
-0.000008798638
0.000004092498
-0.000045349095
0.000008265502
-0.000095719643
0.000023986034
-0.000000346361
-0.000010542094
0.000056660251
-0.000008827102
0.000027808309
0.000031909554
0.000010537622
-0.000055844305
-0.000000629739
0.000001035977
-0.000012931289
0.000055053936
0.000010215618
0.000028823167
0.000043789233
-0.000010112181
0.000056885559
-0.000009417128
0.000000682946
0.000014817015
-0.000052034477
0.000010200866
-0.000028767027
-0.000043877452
-0.000012052970
#
# The atomic numbers and current coordinates in Bohr
#
6 2.5938463 -0.4162363 0.0103377
6 0.9500210 -2.4517633 -0.0164952
6 -1.6347236 -2.0458335 -0.0259782
6 -2.5758034 0.3955182 -0.0084365
6 -0.9319776 2.4309707 0.0184779
6 1.6528189 2.0250743 0.0277733
1 4.6108664 -0.7330783 0.0176863
1 1.6844131 -4.3568328 -0.0299365
1 -2.9175367 -3.6341720 -0.0471728
1 -4.5928432 0.7121836 -0.0157500
1 -1.6662937 4.3360760 0.0323392
1 2.9355884 3.6134472 0.0485120

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cmmde_gui/test/cmmd.gbw
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8
cmmde_gui/test/cmmd.in
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@ -0,0 +1,8 @@
#CMMDE generated Orca input file
!XTB2 opt
%pal
nprocs 1
end
*xyzfile 0 1 geom.xyz

789
cmmde_gui/test/cmmd.opt
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@ -0,0 +1,789 @@
$orca_opt_file
$trust
0.300000000000
$epredict
0.000000000000
$ediffsc
1000.000000000000
$ctyp
3
$coordinates
3 36
2.61288653 -0.41908456 0.01052577 0.95684393 -2.46996654 -0.01536347
-1.64670735 -2.06091642 -0.02753331 -2.59502862 0.39856214 -0.00842818
-0.93887264 2.44900948 0.01999330 1.66482983 2.04001605 0.02668293
4.64154533 -0.73782467 0.01814137 1.69553788 -4.38584649 -0.02672073
-2.93691787 -3.65837751 -0.05119268 -4.62334727 0.71699989 -0.01574142
-1.67749099 4.36532406 0.03615046 2.95509704 3.63745825 0.04484320
2.59550649 -0.41643815 0.01036785 0.95059732 -2.45337629 -0.01616171
-1.63568287 -2.04709654 -0.02637120 -2.57753162 0.39582279 -0.00841789
-0.93258418 2.43251905 0.01884428 1.65382183 2.02632143 0.02742870
4.61219663 -0.73330531 0.01783196 1.68493943 -4.35810299 -0.02863830
-2.91832796 -3.63515895 -0.04859871 -4.59420509 0.71241063 -0.01568095
-1.66681407 4.33733453 0.03371620 2.93645989 3.61442347 0.04703701
2.59388908 -0.41622532 0.01034226 0.95003032 -2.45180768 -0.01642596
-1.63471042 -2.04583567 -0.02605385 -2.57586432 0.39554159 -0.00842982
-0.93199846 2.43099668 0.01854548 1.65282602 2.02508075 0.02770048
4.61075286 -0.73308274 0.01772377 1.68439784 -4.35672268 -0.02958857
-2.91745011 -3.63404503 -0.04754841 -4.59274904 0.71216783 -0.01572644
-1.66627328 4.33595684 0.03269999 2.93552530 3.61332910 0.04811831
# redundant internal coordinates
# nbonds nangles ndihedrals nimpropers ncartesians
# bond definitions A B
# angle definitions A B C
# dihedral definitions A B C D
# improper torsion definitions A B C D
# cartesian definitions A x/y/z
$redundant_internals
12 18 24 0 0
1 0 0
2 1 0
3 2 0
4 3 0
5 4 0
5 0 0
6 0 0
7 1 0
8 2 0
9 3 0
10 4 0
11 5 0
1 0 5 0 0
1 0 6 0 0
5 0 6 0 0
2 1 7 0 0
0 1 2 0 0
0 1 7 0 0
3 2 8 0 0
1 2 8 0 0
1 2 3 0 0
4 3 9 0 0
2 3 9 0 0
2 3 4 0 0
3 4 10 0 0
3 4 5 0 0
5 4 10 0 0
0 5 4 0 0
4 5 11 0 0
0 5 11 0 0
7 1 0 5 0
7 1 0 6 0
2 1 0 6 0
2 1 0 5 0
8 2 1 0 0
3 2 1 0 0
3 2 1 7 0
8 2 1 7 0
9 3 2 8 0
9 3 2 1 0
4 3 2 8 0
4 3 2 1 0
10 4 3 2 0
5 4 3 9 0
5 4 3 2 0
10 4 3 9 0
11 5 4 10 0
0 5 4 10 0
0 5 4 3 0
11 5 0 6 0
11 5 0 1 0
11 5 4 3 0
4 5 0 6 0
4 5 0 1 0
$energies
3
-15.8788484754799999
-15.8796359048200006
-15.8796406113999993
$gradients
3 36
0.0064018160793736 -0.0008229451415805 0.0000260966823487 0.0021803146107729
-0.0061542978497816 0.0000049452388562 -0.0039050482885651 -0.0050614621002014
-0.0001218965954347 -0.0065626845075318 0.0010371472824853 -0.0000251452776693
-0.0021547143969915 0.0059717090910768 0.0001045708426146 0.0039680418697520
0.0049535638574042 0.0000176960611633 0.0043782680781490 -0.0006979952561195
0.0000224205130562 0.0015811699369878 -0.0040851994213401 0.0000094067688575
-0.0027764670085239 -0.0034396855777557 -0.0000856428740190 -0.0042656113389818
0.0006730817772657 -0.0000155060301103 -0.0016234011707950 0.0042026080424502
0.0000707744157942 0.0027783161363538 0.0034234752960966 -0.0000077197454574
0.0010040025823895 -0.0000670205344290 0.0000018036084095 0.0002867953631190
-0.0009842350184835 -0.0000137658828775 -0.0005390260895022 -0.0007728409062354
-0.0000030723682150 -0.0010444805899158 0.0001789077900104 -0.0000040206256170
-0.0003098934823978 0.0009135483550405 -0.0000006879957278 0.0005877852508803
0.0007306345414987 0.0000200289790264 -0.0000661848886922 -0.0000012381340454
0.0000029372635074 -0.0000171236024680 0.0000701496281870 0.0000220386669648
0.0000365685375400 0.0000528706378343 -0.0000223758573212 0.0000796162050068
-0.0000114134291758 0.0000011533483257 0.0000140486721613 -0.0000560579426239
0.0000228663559333 -0.0000321079581210 -0.0000533049875778 -0.0000269054924086
0.0000831512555905 0.0000326279035727 -0.0000008012802187 -0.0000117734440296
-0.0000927190185813 -0.0000087986377071 0.0000040924975157 -0.0000453490952724
0.0000082655018806 -0.0000957196433499 0.0000239860337539 -0.0000003463606999
-0.0000105420939887 0.0000566602506760 -0.0000088271019431 0.0000278083088741
0.0000319095541218 0.0000105376222142 -0.0000558443048920 -0.0000006297393995
0.0000010359767700 -0.0000129312894485 0.0000550539357266 0.0000102156181436
0.0000288231670055 0.0000437892334748 -0.0000101121807344 0.0000568855589559
-0.0000094171283497 0.0000006829462579 0.0000148170145674 -0.0000520344773025
0.0000102008661905 -0.0000287670268006 -0.0000438774524204 -0.0000120529701534
$redundant_coords
3 54
2.6361457162075697 2.6355169116962252 2.6360411666939112 2.6359049155609657
2.6356378515282941 2.6355736411282118 2.0535602686671370 2.0533859089446578
2.0535542068948041 2.0531762283892818 2.0537964121469758 2.0535191323951199
2.0943690206252423 2.0942462591680893 2.0945700271643926 2.0945900542236648
2.0942604979360615 2.0943346923528616 2.0942271368555865 2.0943710175086663
2.0945870837148055 2.0944999558542530 2.0944847709909471 2.0942005798926995
2.0943285783333003 2.0944055189977058 2.0944511278140747 2.0945441592971261
2.0944129513777892 2.0942281790264974 -3.1409007959481121 0.0006692243952694
-3.1405430469509117 0.0010722398852930 3.1396291757999273 -0.0023629922223151
3.1396100997049299 -0.0015830394524139 0.0008209980596377 -3.1403721742764490
-3.1407397195227502 0.0012524153207496 -3.1408787397940499 -3.1404115583924921
0.0011491589098491 0.0007458500831950 -0.0018037440807685 3.1395879819330403
-0.0024399475668991 0.0011509374980560 -3.1404643535694485 3.1393536335988785
-3.1402408099455466 0.0013292061665352
2.6183099456077135 2.6180169377554821 2.6182544247495159 2.6181533497651932
2.6181226548841052 2.6180403867283126 2.0414454841106418 2.0414205375805325
2.0414736518395489 2.0413849532549797 2.0414790522876323 2.0414732306742209
2.0943608165681371 2.0942790631824955 2.0945454264101362 2.0945468210268277
2.0943126044524494 2.0943258734460830 2.0942441108886349 2.0943956663214847
2.0945455202094738 2.0944809139534084 2.0944462916952289 2.0942581015276747
2.0943332811323501 2.0944138839157489 2.0944381289198617 2.0944793524103975
2.0944154489622711 2.0942904847212875 -3.1411253975873739 0.0004187539214947
-3.1413119539406944 0.0003292017300233 3.1407199235972292 -0.0007225845047829
3.1407319971990377 -0.0010108018785364 0.0005460048386643 -3.1411967811039503
-3.1410438987331459 0.0003986225038258 -3.1410992488504452 -3.1412711682630610
0.0003187352537693 0.0004961548123106 -0.0011074641467900 3.1407058726038941
-0.0007121009268049 0.0006572845276977 -3.1409838786027757 3.1406598695020973
-3.1411560363032307 0.0003881077458822
2.6165977391000435 2.6164461868950983 2.6165634412521643 2.6165053146676804
2.6165185233609063 2.6164625617551622 2.0416152009758148 2.0416096761879330
2.0416395630546611 2.0415997092124565 2.0416251003786470 2.0416334450442490
2.0943705574396407 2.0943096262458902 2.0945051232482492 2.0944997666859844
2.0943484464611308 2.0943370879888095 2.0942874284472723 2.0944097841379832
2.0944880873481719 2.0944552026762593 2.0944138758888133 2.0943162286145096
2.0943587676374560 2.0944053457891552 2.0944211851011794 2.0944419201407469
2.0944076947130323 2.0943356821471806 -3.1413769608959234 0.0001918685321195
-3.1415189186754549 0.0000975590760885 3.1412484973407353 -0.0002147871306387
3.1412597217448388 -0.0004623009633733 0.0002523684114255 -3.1414696451591859
-3.1413403851485695 0.0001229084604057 -3.1413651052013871 -3.1415065553248844
0.0000861982374957 0.0002274484158186 -0.0004981002326044 3.1412478770184191
-0.0002034213266339 0.0002886820965801 -3.1413277983442303 3.1412359086019288
-3.1414572887802632 0.0001115379585127
$redundant_gradients
3 54
0.0109681386563687 0.0107726995773907 0.0109375891043020 0.0109203838675071
0.0107826312271991 0.0107956272333480 0.0044335985797422 0.0043803969932892
0.0044211236477842 0.0043184150247137 0.0045056737036669 0.0044087409547110
0.0000062275084563 -0.0000132886931820 0.0000070611983976 0.0000171274744660
-0.0000220569950119 0.0000049248226618 -0.0000053593123001 -0.0000080814166935
0.0000134355002122 0.0000095099474504 0.0000164007144786 -0.0000259106845311
-0.0000020573908196 -0.0000021666653359 0.0000042177263341 0.0000303264381640
-0.0000045620118463 -0.0000257664471849 0.0000062098463209 0.0000069073082963
0.0000211613831226 0.0000204639211472 -0.0000300012136374 -0.0000451179173257
-0.0000308590583824 -0.0000157423546940 0.0000075836580391 0.0000226997345240
0.0000084006000925 0.0000235166765774 0.0000060709985179 0.0000236786195382
0.0000228617973961 0.0000068878206600 -0.0000191514331958 -0.0000307702801217
-0.0000475638440801 0.0000136212593330 0.0000143185857537 -0.0000359449971541
0.0000252364086618 0.0000259337350825
0.0009650443225666 0.0008844860847003 0.0009522902879973 0.0009284897855190
0.0009046710773773 0.0008897294550904 -0.0000651793868429 -0.0000717468140807
-0.0000638602253908 -0.0000804265841588 -0.0000571913413890 -0.0000618985435983
-0.0000028714832596 -0.0000102666491829 0.0000131381070156 0.0000166760830851
-0.0000140983424614 -0.0000025777966577 -0.0000150775757927 -0.0000054173543169
0.0000204948673824 0.0000103353131635 0.0000125412841154 -0.0000228765974576
-0.0000089042382499 0.0000037864398708 0.0000051176801028 0.0000155534537746
0.0000009631401482 -0.0000165169046020 0.0000061510885084 0.0000055462184394
0.0000050789552861 0.0000056838253552 -0.0000129510188931 -0.0000124672219439
-0.0000129360799848 -0.0000134198769340 0.0000071799514489 0.0000066970337045
0.0000072549318011 0.0000067720140568 0.0000064970246083 0.0000057906599196
0.0000057156815700 0.0000065720029580 -0.0000149102159672 -0.0000132823201231
-0.0000124995157309 0.0000090290250451 0.0000084234063977 -0.0000141274115750
0.0000074034731301 0.0000067978544827
0.0000297739845499 -0.0000059846176034 0.0000223549109037 0.0000086472979512
0.0000103450430747 -0.0000028354411378 -0.0000550657985006 -0.0000560850845138
-0.0000520668466136 -0.0000576598375333 -0.0000538095747113 -0.0000523276258686
-0.0000039264152347 -0.0000075064980111 0.0000114329059596 0.0000117759288530
-0.0000075942789377 -0.0000041818168239 -0.0000125729012308 -0.0000022180327706
0.0000147907340879 0.0000072266806960 0.0000062545896901 -0.0000134812703854
-0.0000059664725828 0.0000021236667213 0.0000038425636799 0.0000080867083547
0.0000012741174274 -0.0000093611113547 0.0000030931987400 0.0000027402575343
0.0000011098056051 0.0000014627468108 -0.0000050006333964 -0.0000032151178689
-0.0000048468115977 -0.0000066323271252 0.0000036120367447 0.0000018274204565
0.0000036200903030 0.0000018354740148 0.0000032748986633 0.0000013049254401
0.0000012968717458 0.0000032829523576 -0.0000071790714814 -0.0000050274114227
-0.0000030485127151 0.0000041718484463 0.0000038186068424 -0.0000052001727737
0.0000020212191357 0.0000016679775318
$hessian_approx
36 36
0 1 2 3 4 5
0 1.086610 0.027594 0.005185 -0.458925 -0.106969 -0.002254
1 0.027594 1.296324 0.009905 -0.125487 -0.508760 -0.004413
2 0.005185 0.009905 0.138666 -0.003121 -0.004418 -0.063232
3 -0.458925 -0.125487 -0.003121 1.275625 0.068797 0.007383
4 -0.106969 -0.508760 -0.004418 0.068797 1.106098 0.007657
5 -0.002254 -0.004413 -0.063232 0.007383 0.007657 0.138658
6 -0.000411 0.007795 -0.000077 -0.607927 0.034941 -0.003440
7 -0.032716 0.040551 -0.000076 0.038970 -0.375643 -0.003164
8 -0.001116 0.000377 0.007158 -0.003231 -0.001787 -0.063277
9 0.023735 0.002221 0.000008 0.012250 0.033013 -0.000391
10 -0.004818 -0.000297 0.000109 0.002674 0.027022 0.000347
11 0.000135 0.000089 -0.010005 0.000058 0.000424 0.007162
12 0.014395 0.004324 0.000017 0.000413 -0.005625 -0.000241
13 0.039249 0.019892 0.000386 -0.001976 0.018790 0.000940
14 0.001229 0.000046 0.007176 0.000308 -0.000639 -0.009999
15 -0.398289 0.083314 -0.000727 0.044178 -0.025151 0.000427
16 0.076778 -0.582341 -0.003840 0.016266 -0.000291 0.000583
17 -0.001897 -0.003872 -0.063287 0.000032 0.000807 0.007182
18 -0.356756 0.019862 -0.001424 -0.006519 0.001907 -0.000061
19 0.020569 -0.235820 -0.001517 -0.050027 0.040113 0.000010
20 -0.001578 -0.001514 -0.045777 -0.000541 0.000446 0.008223
21 0.048181 -0.038300 -0.000088 -0.249513 0.043456 -0.000822
22 0.013624 -0.014394 -0.000094 0.042938 -0.343013 -0.002166
23 -0.000877 -0.000362 0.008217 -0.001127 -0.000994 -0.045772
24 -0.002150 0.000174 -0.000046 -0.008514 -0.048036 -0.000578
25 -0.003564 0.000280 -0.000072 0.005306 0.043971 0.000382
26 0.001231 -0.000088 0.006422 0.000281 -0.001254 0.008225
27 -0.004859 0.000333 -0.000011 -0.001392 0.004760 0.000013
28 0.000801 -0.000061 0.000002 0.000235 -0.000782 -0.000069
29 -0.000075 0.000003 -0.000000 -0.000060 0.000009 0.006412
30 -0.000978 0.000103 -0.000030 -0.000313 0.000947 0.000001
31 0.004117 -0.000353 -0.000053 0.001246 -0.004012 -0.000024
32 -0.001301 -0.000015 0.006419 -0.000320 0.001265 0.000025
33 0.049449 0.018067 0.000311 0.000640 -0.002040 -0.000036
34 -0.034666 -0.015022 -0.000331 0.001057 -0.003495 -0.000079
35 0.001320 -0.000157 0.008242 0.000337 -0.001516 0.006391
6 7 8 9 10 11
0 -0.000411 -0.032716 -0.001116 0.023735 -0.004818 0.000135
1 0.007795 0.040551 0.000377 0.002221 -0.000297 0.000089
2 -0.000077 -0.000076 0.007158 0.000008 0.000109 -0.010005
3 -0.607927 0.038970 -0.003231 0.012250 0.002674 0.000058
4 0.034941 -0.375643 -0.001787 0.033013 0.027022 0.000424
5 -0.003440 -0.003164 -0.063277 -0.000391 0.000347 0.007162
6 1.222225 -0.100565 0.005992 -0.395102 0.086511 -0.000996
7 -0.100565 1.171119 0.010165 0.073444 -0.576478 -0.004707
8 0.005992 0.010165 0.138715 -0.000256 -0.004759 -0.063233
9 -0.395102 0.073444 -0.000256 1.083299 0.035208 0.005193
10 0.086511 -0.576478 -0.004759 0.035208 1.294485 0.011531
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1709
cmmde_gui/test/cmmd.out
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cmmde_gui/test/cmmd.xtbrestart
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cmmde_gui/test/cmmd.xyz
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12
Coordinates from ORCA-job cmmd
C 1.37260436112356 -0.22026276421215 0.00547047023826
C 0.50272945880886 -1.29741725617100 -0.00872890193775
C -0.86505848472206 -1.08260844519038 -0.01374705758241
C -1.36305644841968 0.20929919814959 -0.00446438511787
C -0.49318132097366 1.28641428149678 0.00977806727944
C 0.87463411368352 1.07162318446095 0.01469701658624
H 2.43996541860591 -0.38792834851432 0.00935918376693
H 0.89135300032527 -2.30553664453777 -0.01584172099556
H -1.54389392375015 -1.92312101358440 -0.02496277241009
H -2.43042795974921 0.37687130997575 -0.00833452091932
H -0.88176466598630 2.29455258686373 0.01711318587593
H 1.55344645105395 1.91215391126322 0.02567143521620

6
cmmde_gui/test/cmmd_property.txt
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-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------

56
cmmde_gui/test/cmmd_trj.xyz
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12
Coordinates from ORCA-job cmmd E -15.878848475480
C 1.382680 -0.221770 0.005570
C 0.506340 -1.307050 -0.008130
C -0.871400 -1.090590 -0.014570
C -1.373230 0.210910 -0.004460
C -0.496830 1.295960 0.010580
C 0.880990 1.079530 0.014120
H 2.456200 -0.390440 0.009600
H 0.897240 -2.320890 -0.014140
H -1.554150 -1.935930 -0.027090
H -2.446570 0.379420 -0.008330
H -0.887690 2.310030 0.019130
H 1.563770 1.924860 0.023730
12
Coordinates from ORCA-job cmmd E -15.879635904820
C 1.373483 -0.220370 0.005486
C 0.503034 -1.298271 -0.008552
C -0.865566 -1.083277 -0.013955
C -1.363971 0.209460 -0.004455
C -0.493502 1.287234 0.009972
C 0.875165 1.072283 0.014515
H 2.440669 -0.388048 0.009436
H 0.891632 -2.306209 -0.015155
H -1.544313 -1.923643 -0.025717
H -2.431149 0.376991 -0.008298
H -0.882040 2.295219 0.017842
H 1.553908 1.912671 0.024891
12
Coordinates from ORCA-job cmmd E -15.879640611400
C 1.372627 -0.220257 0.005473
C 0.502734 -1.297441 -0.008692
C -0.865051 -1.082610 -0.013787
C -1.363089 0.209312 -0.004461
C -0.493192 1.286428 0.009814
C 0.874638 1.071627 0.014658
H 2.439905 -0.387931 0.009379
H 0.891345 -2.305478 -0.015658
H -1.543848 -1.923054 -0.025162
H -2.430378 0.376863 -0.008322
H -0.881754 2.294490 0.017304
H 1.553413 1.912091 0.025463
12
Coordinates from ORCA-job cmmd E -15.879640652450
C 1.372604 -0.220263 0.005470
C 0.502729 -1.297417 -0.008729
C -0.865058 -1.082608 -0.013747
C -1.363056 0.209299 -0.004464
C -0.493181 1.286414 0.009778
C 0.874634 1.071623 0.014697
H 2.439965 -0.387928 0.009359
H 0.891353 -2.305537 -0.015842
H -1.543894 -1.923121 -0.024963
H -2.430428 0.376871 -0.008335
H -0.881765 2.294553 0.017113
H 1.553446 1.912154 0.025671

1
cmmde_gui/test/geom.smi
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c1ccccc1

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cmmde_gui/test/geom.xyz
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12
C 1.38268 -0.22177 0.00557
C 0.50634 -1.30705 -0.00813
C -0.87140 -1.09059 -0.01457
C -1.37323 0.21091 -0.00446
C -0.49683 1.29596 0.01058
C 0.88099 1.07953 0.01412
H 2.45620 -0.39044 0.00960
H 0.89724 -2.32089 -0.01414
H -1.55415 -1.93593 -0.02709
H -2.44657 0.37942 -0.00833
H -0.88769 2.31003 0.01913
H 1.56377 1.92486 0.02373

10
cmmde_gui/test/run.sh
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#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH
export PATH=/home/adit/opt/openmpi411/bin:$PATH
export OMP_NUM_THREADS=1
cd $PWD
$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe

8
cmmde_gui/test/run_babel.sh
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#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export OMP_NUM_THREADS=1
cd $PWD
obabel geom.smi -O geom.xyz --gen3d

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cmmde_gui/test/slurm-2745.out
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1 molecule converted

0
cmmde_gui/test/slurm-2746.out
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