cmmde-gui modification

cmmde_gui/gui.py

@@ -12,6 +12,7 @@ from panel_chemistry.pane.ngl_viewer import EXTENSIONS
 import py3Dmol
 from panel_chemistry.pane import Py3DMol
 import subprocess
+import uuid
 # from iodata import IOData
 
 
@@ -54,8 +55,13 @@ def cmmde_gui():
     def run(event):
         # RunMessage.value = " "
         # terminal.clear()
-        os.makedirs(Name_input.value)
+        unik = str(uuid.uuid4().hex)
-        os.chdir(Name_input.value)
+        
+        Folder = Name_input.value + "_" + unik
+        os.makedirs(Folder)
+        os.chdir(Folder)
+
+        
         job_list = [job[i] for i in job_btn.value] 
         jobs = ",".join(job_list)
         cmd = subprocess.run(["cmmde.py","-i","{}".format(editor.value),"-s","{}".format(software[software_btn.value]),"-j","{}".format(jobs),"-m","{}".format(method[method_btn.value])],capture_output=True,text=True)

cmmde_gui/test/grafena/cmmd.engrad

@@ -1,298 +0,0 @@
-#
-# Number of atoms
-#
- 71
-#
-# The current total energy in Eh
-#
-   -106.584609849900
-#
-# The current gradient in Eh/bohr
-#
-       0.000012434938
-       0.000003391057
-      -0.000003321356
-      -0.000008112395
-      -0.000019366935
-      -0.000007027411
-       0.000007702114
-       0.000028151841
-      -0.000027730849
-       0.000020687858
-       0.000008675811
-      -0.000005742211
-      -0.000003903790
-      -0.000048421805
-       0.000047709565
-       0.000048246564
-      -0.000061127583
-      -0.000026271659
-      -0.000053925571
-       0.000001575583
-      -0.000028196995
-       0.000031648291
-       0.000032801706
-       0.000033036343
-       0.000004141107
-      -0.000007283302
-      -0.000038075314
-      -0.000021083590
-      -0.000005497721
-       0.000049420434
-      -0.000017643399
-      -0.000038472445
-      -0.000054995889
-       0.000018370442
-       0.000096795823
-       0.000120899036
-       0.000044028453
-      -0.000126763553
-      -0.000194650689
-       0.000053839849
-       0.000205225883
-       0.000002118298
-       0.000018980627
-      -0.000128205259
-      -0.000007485304
-      -0.000021195777
-       0.000034682283
-       0.000015893514
-      -0.000023781656
-      -0.000012719725
-      -0.000011931615
-       0.000033871956
-       0.000011669556
-       0.000000386219
-      -0.000002368742
-      -0.000015009876
-      -0.000017593337
-      -0.000005979656
-      -0.000000847897
-      -0.000009767010
-       0.000008394600
-       0.000005492788
-       0.000014347190
-      -0.000014986012
-      -0.000011121906
-      -0.000020725502
-       0.000028144657
-       0.000005693398
-       0.000007215545
-      -0.000001836192
-      -0.000004941521
-       0.000004275985
-      -0.000012167056
-      -0.000002000396
-       0.000003681707
-       0.000028555709
-       0.000004748171
-       0.000002822717
-      -0.000014198526
-      -0.000000946476
-      -0.000012165884
-      -0.000009099833
-      -0.000011377097
-       0.000013512852
-       0.000017045835
-       0.000008970975
-       0.000028257524
-      -0.000004051596
-       0.000008277547
-      -0.000026984700
-      -0.000009038531
-       0.000010110245
-       0.000000197894
-       0.000020728949
-       0.000016549328
-      -0.000025451848
-      -0.000025549662
-       0.000004278239
-       0.000057828924
-       0.000004777463
-      -0.000006121602
-      -0.000044295569
-      -0.000055432087
-      -0.000030842844
-       0.000040500942
-       0.000104267579
-       0.000029917255
-      -0.000020155499
-       0.000004952904
-       0.000003744939
-      -0.000009932713
-      -0.000045941580
-       0.000017547022
-      -0.000042417750
-       0.000013701618
-       0.000028931679
-       0.000006626910
-      -0.000004777434
-      -0.000018973001
-       0.000006815630
-      -0.000012566777
-       0.000003961274
-      -0.000000290495
-       0.000023762434
-      -0.000000680331
-       0.000012167392
-      -0.000021489741
-      -0.000005129746
-      -0.000003186058
-      -0.000001420915
-      -0.000000183604
-      -0.000000379390
-       0.000001455137
-      -0.000006116840
-       0.000000234290
-      -0.000007236940
-      -0.000008772200
-       0.000030181576
-       0.000000661606
-       0.000021309682
-       0.000010348427
-      -0.000017662625
-      -0.000006468910
-       0.000000526887
-       0.000007442540
-       0.000009541652
-      -0.000020497364
-      -0.000006940906
-       0.000007347513
-      -0.000012573760
-      -0.000009734241
-       0.000014933254
-       0.000038977278
-      -0.000026645418
-       0.000000488223
-      -0.000012232614
-       0.000011965820
-      -0.000004627710
-      -0.000002394198
-      -0.000010603484
-       0.000007846102
-      -0.000009920215
-      -0.000016237820
-      -0.000014228781
-       0.000004245497
-      -0.000001564989
-      -0.000012650798
-      -0.000041025624
-      -0.000025167468
-       0.000006722300
-       0.000046596824
-      -0.000019310143
-       0.000029395265
-       0.000045374628
-      -0.000025632836
-      -0.000033267220
-       0.000011713308
-      -0.000002140626
-      -0.000025639450
-       0.000059997407
-       0.000009319352
-      -0.000017151742
-       0.000000217840
-       0.000007257631
-       0.000003887648
-      -0.000004172665
-      -0.000000782613
-       0.000005493576
-       0.000001443301
-      -0.000003562666
-      -0.000002247086
-       0.000006128976
-      -0.000007962565
-      -0.000008306052
-       0.000009109571
-       0.000007573836
-       0.000011780771
-       0.000003616352
-       0.000003652743
-       0.000002111423
-       0.000002437966
-      -0.000005402791
-       0.000000266564
-      -0.000000670810
-      -0.000008506876
-      -0.000000943392
-       0.000000110232
-       0.000001979165
-       0.000002851888
-       0.000004688478
-      -0.000013946253
-       0.000001286540
-      -0.000001401167
-#
-# The atomic numbers and current coordinates in Bohr
-#
-   6    11.2976954   -5.0017672    8.4371308 
-   6    11.0509311   -4.0792889    6.1090126 
-   6    13.1540058   -2.6430107    4.8625477 
-   6    13.1597995   -2.8777150    1.9936868 
-   6    15.1546219   -1.1263409    0.8637619 
-   6    17.6203873   -1.0170415    2.3000566 
-   6    19.6564325    0.2491804    1.2241563 
-   6    19.3913950    1.5060812   -1.3092213 
-   6    21.2541549    3.6794332   -1.5635075 
-   6    23.9337083    2.7129031   -1.1910463 
-   6    24.2045614    1.4245254    1.3293362 
-   6    26.5115020    1.2866485    2.5048470 
-   6    28.8489214    2.3977280    1.3144035 
-   6    31.2520199    1.0766343    2.1982040 
-   6    31.3449754    0.9087994    5.0205233 
-   6    33.5472880    1.1850790    6.3640989 
-   6    33.5637083    0.9112333    8.9901628 
-   6    31.4207001    0.1818695   10.2586412 
-   6    31.3458939   -0.0462455   13.0844216 
-   6    29.6808842   -2.2555045   13.8892542 
-   6    27.1271596   -2.1300246   12.6595943 
-   6    25.0168125   -2.9903880   13.8426831 
-   6    22.6404610   -3.1071390   12.5965218 
-   6    20.4742185   -3.9238279   13.8245708 
-   6    18.1716319   -4.1394626   12.5523201 
-   6    15.9418606   -4.9688687   13.7721626 
-   6    13.7360138   -5.2207298   12.4684839 
-   6    13.6244071   -4.6908479    9.8573353 
-   6    15.7769574   -3.8755586    8.6190088 
-   6    18.0646532   -3.5590489    9.9264230 
-   6    20.2407107   -2.6461696    8.6668692 
-   6    20.0799929   -1.8191309    6.0801622 
-   6    17.8425748   -2.0751015    4.7116232 
-   6    15.7113081   -3.6024583    5.7981547 
-   6    22.2124751   -0.6888503    4.9315975 
-   6    22.0130884    0.3363498    2.4696658 
-   6    24.5556623   -0.6063741    6.2267317 
-   6    26.7219958    0.2671703    4.9788244 
-   6    29.0871413    0.3008503    6.2918244 
-   6    29.1697686   -0.2476772    8.8963453 
-   6    26.9775884   -1.2326491   10.1232524 
-   6    24.7063874   -1.4311708    8.7885134 
-   6    22.5113334   -2.3977291    9.9982805 
-   1     9.7544856   -5.9693088    9.3617779 
-   1     9.2937198   -4.2368022    5.0804643 
-   1    12.9540855   -0.6329911    5.3637331 
-   1    11.3092812   -2.3929766    1.2167501 
-   1    13.5614090   -4.8376943    1.4810634 
-   1    14.3795316    0.7942325    0.8073748 
-   1    15.5208897   -1.6953762   -1.0872227 
-   1    17.4763398    2.2249853   -1.5583675 
-   1    19.7377362    0.1183421   -2.8070845 
-   1    21.0684044    4.5652009   -3.4182204 
-   1    20.8372925    5.1036746   -0.1277104 
-   1    24.3986179    1.3752891   -2.7023864 
-   1    25.2451783    4.2975782   -1.3228111 
-   1    28.9498742    4.4037633    1.8249291 
-   1    28.7473058    2.2707274   -0.7395327 
-   1    31.2780246   -0.8490839    1.4348896 
-   1    32.9135704    2.0609555    1.4716791 
-   1    35.2831294    1.6431850    5.3896627 
-   1    35.2927237    1.2488418   10.0242375 
-   1    30.5604894    1.7082233   13.8570036 
-   1    33.2523021   -0.2666997   13.8417996 
-   1    30.5846345   -4.0249842   13.3013778 
-   1    29.4863693   -2.3052609   15.9426435 
-   1    25.1198110   -3.6551926   15.7728153 
-   1    20.5674127   -4.4160414   15.8055454 
-   1    16.0297784   -5.4105727   15.7642288 
-   1    12.0384136   -5.8504567   13.4144756 
-   1    15.9384454   -5.5454457    5.0555804 

cmmde_gui/test/grafena/cmmd.xyz

@@ -1,73 +0,0 @@
-71
-Coordinates from ORCA-job cmmd
-  C   5.97848292227904     -2.64682122276911      4.46473733913830
-  C   5.84790084724943     -2.15866672146033      3.23275021415626
-  C   6.96080005815379     -1.39862102621101      2.57314942053880
-  C   6.96386594614745     -1.52282120155028      1.05501363093393
-  C   8.01948053588850     -0.59603395259741      0.45708310508559
-  C   9.32430737085525     -0.53819516247474      1.21713753339898
-  C   10.40173605767687      0.13186057020019      0.64779562191024
-  C   10.26148427591736      0.79698386697550     -0.69281006629740
-  C   11.24721433432398      1.94707216289516     -0.82737253044232
-  C   12.66517295020455      1.43560651499299     -0.63027453120388
-  C   12.80850223257784      0.75382639523883      0.70345443684858
-  C   14.02928262082641      0.68086508196686      1.32550791795183
-  C   15.26619168199529      1.26882298316129      0.69555237740619
-  C   16.53785665556502      0.56973034535385      1.16323947693111
-  C   16.58704658600130      0.48091595264054      2.65674651101873
-  C   17.75246023074004      0.62711680775512      3.36773608410543
-  C   17.76114946247022      0.48220387222681      4.75738922945350
-  C   16.62711838321354      0.09624117050565      5.42863910220794
-  C   16.58753261377575     -0.02447208294616      6.92397771989722
-  C   15.70644744063530     -1.19356156918612      7.34987676603452
-  C   14.35507456107774     -1.12716046730315      6.69916874499826
-  C   13.23832700657148     -1.58244519711857      7.32523241601003
-  C   11.98081595795971     -1.64422714244578      6.66579222406349
-  C   10.83448978337768     -2.07640029731820      7.31564776809629
-  C   9.61601342462801     -2.19050924838847      6.64240169897696
-  C   8.43606928602578     -2.62941209208893      7.28791457516977
-  C   7.26878545045833     -2.76269121637430      6.59803747846171
-  C   7.20972573453389     -2.48228979441454      5.21627717090888
-  C   8.34880625528048     -2.05085726538503      4.56098301260707
-  C   9.55940277123032     -1.88336758566790      5.25283679344501
-  C   10.71092279368064     -1.40029264276640      4.58630964227842
-  C   10.62587457726097     -0.96264262550886      3.21748328506328
-  C   9.44188394504274     -1.09809639581324      2.49328362980176
-  C   8.31406613942317     -1.90633885016553      3.06825129746761
-  C   11.75433555668981     -0.36452388611557      2.60968898332605
-  C   11.64882464129668      0.17798865470172      1.30689085634491
-  C   12.99429682216915     -0.32087933760251      3.29504450611523
-  C   14.14067115232695      0.14138044646240      2.63468040283324
-  C   15.39225224524583      0.15920311616137      3.32949007692182
-  C   15.43597673333186     -0.13106510802484      4.70774317896792
-  C   14.27592490742450     -0.65228980512658      5.35699445263271
-  C   13.07405711851004     -0.75734295262974      4.65068097814951
-  C   11.91248454724954     -1.26882361302687      5.29086217556897
-  H   5.16185143514081     -3.15882215729037      4.95403949008511
-  H   4.91802467599078     -2.24201913845910      2.68846591450517
-  H   6.85500679826839     -0.33496448330993      2.83836530526916
-  H   5.98461386444324     -1.26630869356802      0.64387641820013
-  H   7.17638852989058     -2.55999758194727      0.78374501060828
-  H   7.60932040336028      0.42028974688182      0.42724433109965
-  H   8.21330108761868     -0.89715441920766     -0.57533346212512
-  H   9.24808071143430      1.17741152364752     -0.82465256537855
-  H   10.44476012626449      0.06262393035398     -1.48544516274204
-  H   11.14891940878957      2.41580026352334     -1.80884434866177
-  H   11.02662027705112      2.70074828394699     -0.06758141173515
-  H   12.91119250845211      0.72777163749630     -1.43004131122708
-  H   13.35917297596527      2.27418042402556     -0.70000147983408
-  H   15.31961363016889      2.33037115147470      0.96571086165418
-  H   15.21241904613515      1.20161717795566     -0.39134387501925
-  H   16.55161773026214     -0.44931583271431      0.75931087110127
-  H   17.41711129166774      1.09061065318135      0.77877902014267
-  H   18.67102790036752      0.86953605388811      2.85208666734182
-  H   18.67610500266945      0.66085864065976      5.30459803675925
-  H   16.17191446950705      0.90395283201875      7.33281050670623
-  H   17.59636041899511     -0.14113141823571      7.32476486198412
-  H   16.18469147913577     -2.12992990498067      7.03878599101778
-  H   15.60351461488460     -1.21989151110030      8.43648360238666
-  H   13.29283143296124     -1.93424461794932      8.34661439239236
-  H   10.88380604831301     -2.33686848565543      8.36393437140590
-  H   8.48259336596857     -2.86315175237683      8.34207056876517
-  H   6.37045410726021     -3.09592833661734      7.09863476621227
-  H   8.43426204174167     -2.93452346439970      2.67529792180339

cmmde_gui/test/grafena/freq/cmmd.charges

@@ -1,71 +0,0 @@
-   -0.04217847
-   -0.04290674
-   -0.00833544
-   -0.04834424
-   -0.04824291
-   -0.01567417
-   -0.00886872
-   -0.04859533
-   -0.04058975
-   -0.04807889
-   -0.01102690
-   -0.01236832
-   -0.04508654
-   -0.04405994
-   -0.00031105
-   -0.04300191
-   -0.04183275
-   -0.00125066
-   -0.04430427
-   -0.04436281
-    0.00681281
-   -0.05585292
-    0.01188300
-   -0.05195054
-    0.00909741
-   -0.04259012
-   -0.03244423
-   -0.00845218
-   -0.00331346
-   -0.00741485
-   -0.00122354
-   -0.00910097
-   -0.00726897
-   -0.01358112
-   -0.00457262
-   -0.01109382
-   -0.00504026
-   -0.00548182
-   -0.00845894
-   -0.00669753
-   -0.01186227
-   -0.00085888
-   -0.00847907
-    0.03163018
-    0.03081475
-    0.03480601
-    0.02872946
-    0.02700014
-    0.03474261
-    0.03314557
-    0.03165048
-    0.03540163
-    0.02609424
-    0.02874119
-    0.03456874
-    0.03199368
-    0.03664342
-    0.03070310
-    0.03684641
-    0.02999382
-    0.02819675
-    0.02831425
-    0.03724966
-    0.03047089
-    0.03798862
-    0.03151872
-    0.03049641
-    0.03187238
-    0.03052359
-    0.02980316
-    0.04742482

cmmde_gui/test/grafena/freq/cmmd.engrad

@@ -1,298 +0,0 @@
-#
-# Number of atoms
-#
- 71
-#
-# The current total energy in Eh
-#
-   -106.196831730670
-#
-# The current gradient in Eh/bohr
-#
-       0.000674227956
-       0.000680444598
-      -0.000621186098
-       0.001616919200
-       0.000452590030
-       0.001106420163
-      -0.000331875650
-      -0.003766368988
-      -0.000920006064
-       0.000552182022
-       0.001510645235
-       0.001497012134
-       0.001155354300
-      -0.001532226013
-       0.000984783012
-      -0.000568179895
-      -0.000046601034
-      -0.000517010439
-      -0.000061055401
-       0.000795138662
-      -0.001331170225
-       0.000264848844
-       0.001060222727
-       0.002361365830
-       0.000692250217
-      -0.002344109916
-      -0.000208407174
-      -0.000841845562
-       0.000888569825
-       0.002135620281
-      -0.000492952695
-       0.000622951310
-      -0.000916780243
-       0.000890703542
-       0.000543161148
-      -0.000353464846
-      -0.000629810546
-      -0.002423559792
-       0.000239437400
-      -0.001383784608
-       0.001029843702
-       0.002088063072
-       0.001297200269
-       0.000232855919
-      -0.001369415920
-      -0.001538861413
-      -0.000406800302
-       0.001953764316
-      -0.001423170738
-      -0.000299736581
-      -0.002010535112
-       0.001221807696
-       0.000320479951
-       0.001462345388
-      -0.000573103651
-      -0.001567618653
-      -0.001919534563
-      -0.001275903593
-       0.001911570932
-      -0.001203076478
-       0.000852740021
-      -0.000809414147
-       0.002033476622
-      -0.000840225924
-       0.000711748649
-      -0.002846580877
-       0.000327778682
-      -0.000483676034
-       0.001697544033
-      -0.000329215074
-       0.000453413512
-      -0.002234600124
-       0.000039347681
-      -0.000373354707
-       0.001630186534
-      -0.000554000242
-       0.000240485021
-      -0.001568734425
-       0.001591999708
-       0.000304688525
-      -0.000271873765
-      -0.001147353652
-      -0.000114076198
-       0.000329494468
-       0.000666711916
-       0.000260413582
-      -0.001310991848
-      -0.000272557884
-      -0.000201021748
-       0.000219282328
-      -0.000185675804
-       0.000201365226
-      -0.000355359878
-       0.000469259216
-       0.000236371437
-      -0.000094750991
-      -0.000670098056
-      -0.000382643905
-       0.000653453990
-      -0.000106180509
-       0.002808074660
-       0.001252724466
-       0.000241209149
-      -0.000002837353
-       0.000305548635
-       0.000267522340
-      -0.000010442664
-       0.000150849711
-      -0.000487198141
-      -0.000251280421
-       0.000280259036
-       0.000258960633
-       0.000378830486
-      -0.000158373267
-       0.000176347289
-       0.000140295005
-      -0.000116005045
-       0.000215869330
-       0.000011474622
-       0.000098099163
-       0.000110930373
-      -0.000185380719
-       0.000283172717
-      -0.000435356264
-       0.000093839187
-      -0.000370892491
-       0.000168091211
-       0.000138285114
-      -0.000185785903
-       0.002481785016
-       0.001203829079
-      -0.001062727571
-       0.002480644873
-       0.000269609705
-       0.001509367765
-       0.000394551009
-      -0.001109718451
-      -0.000040711253
-       0.000774378703
-      -0.000617269228
-       0.000317011161
-      -0.000120474272
-       0.001477502339
-       0.000894005337
-       0.000654745008
-      -0.000639647752
-       0.000706281819
-       0.000319539640
-       0.000553662910
-       0.001229862639
-       0.001511780954
-      -0.000871744005
-       0.000565687802
-       0.000300550028
-       0.000524559535
-       0.001041233511
-      -0.000005920964
-      -0.000019088603
-       0.001079955000
-       0.000489413086
-      -0.001626088079
-      -0.000745379269
-      -0.000667113572
-       0.000127697979
-       0.000996572235
-      -0.000910573302
-      -0.001313144674
-       0.000644173881
-      -0.000338135533
-      -0.000904375066
-       0.000659953845
-      -0.000348241768
-      -0.000150943133
-       0.001548975949
-      -0.000457891780
-       0.000640386799
-       0.000764492375
-      -0.000608245787
-      -0.000863288259
-       0.000964407254
-      -0.002625852378
-      -0.000664439863
-       0.000984196489
-      -0.002623847741
-      -0.000550082411
-      -0.001080096568
-      -0.000183001346
-      -0.000726152499
-      -0.000721430853
-      -0.000907216317
-       0.000545642701
-      -0.000946654513
-      -0.000531366740
-       0.000807431985
-      -0.000409195783
-      -0.000478822589
-      -0.000326310394
-      -0.001325318294
-      -0.000182611548
-       0.001001948384
-      -0.002754299389
-      -0.000115345797
-       0.000694234257
-      -0.002772804129
-       0.000229660758
-       0.000697944269
-      -0.002825157839
-       0.002164757283
-       0.000898137312
-      -0.001549300120
-      -0.000301001215
-       0.000113095273
-       0.000448530991
-#
-# The atomic numbers and current coordinates in Bohr
-#
-   6    11.2976954   -5.0017672    8.4371308 
-   6    11.0509311   -4.0792889    6.1090126 
-   6    13.1540058   -2.6430107    4.8625477 
-   6    13.1597995   -2.8777150    1.9936868 
-   6    15.1546219   -1.1263409    0.8637619 
-   6    17.6203873   -1.0170415    2.3000566 
-   6    19.6564325    0.2491804    1.2241563 
-   6    19.3913950    1.5060812   -1.3092213 
-   6    21.2541549    3.6794332   -1.5635075 
-   6    23.9337083    2.7129031   -1.1910463 
-   6    24.2045614    1.4245254    1.3293362 
-   6    26.5115020    1.2866485    2.5048470 
-   6    28.8489214    2.3977280    1.3144035 
-   6    31.2520199    1.0766343    2.1982040 
-   6    31.3449754    0.9087994    5.0205233 
-   6    33.5472880    1.1850790    6.3640989 
-   6    33.5637083    0.9112333    8.9901628 
-   6    31.4207001    0.1818695   10.2586412 
-   6    31.3458939   -0.0462455   13.0844216 
-   6    29.6808842   -2.2555045   13.8892542 
-   6    27.1271596   -2.1300246   12.6595943 
-   6    25.0168125   -2.9903880   13.8426831 
-   6    22.6404610   -3.1071390   12.5965218 
-   6    20.4742185   -3.9238279   13.8245708 
-   6    18.1716319   -4.1394626   12.5523201 
-   6    15.9418606   -4.9688687   13.7721626 
-   6    13.7360138   -5.2207298   12.4684839 
-   6    13.6244071   -4.6908479    9.8573353 
-   6    15.7769574   -3.8755586    8.6190088 
-   6    18.0646532   -3.5590489    9.9264230 
-   6    20.2407107   -2.6461696    8.6668692 
-   6    20.0799929   -1.8191309    6.0801622 
-   6    17.8425748   -2.0751015    4.7116232 
-   6    15.7113081   -3.6024583    5.7981547 
-   6    22.2124751   -0.6888503    4.9315975 
-   6    22.0130884    0.3363498    2.4696658 
-   6    24.5556623   -0.6063741    6.2267317 
-   6    26.7219958    0.2671703    4.9788244 
-   6    29.0871413    0.3008503    6.2918244 
-   6    29.1697686   -0.2476772    8.8963453 
-   6    26.9775884   -1.2326491   10.1232524 
-   6    24.7063874   -1.4311708    8.7885134 
-   6    22.5113334   -2.3977291    9.9982805 
-   1     9.7544856   -5.9693088    9.3617779 
-   1     9.2937198   -4.2368022    5.0804643 
-   1    12.9540855   -0.6329911    5.3637331 
-   1    11.3092812   -2.3929766    1.2167501 
-   1    13.5614090   -4.8376943    1.4810634 
-   1    14.3795316    0.7942325    0.8073748 
-   1    15.5208897   -1.6953762   -1.0872227 
-   1    17.4763398    2.2249853   -1.5583675 
-   1    19.7377362    0.1183421   -2.8070845 
-   1    21.0684044    4.5652009   -3.4182204 
-   1    20.8372925    5.1036746   -0.1277104 
-   1    24.3986179    1.3752891   -2.7023864 
-   1    25.2451783    4.2975782   -1.3228111 
-   1    28.9498742    4.4037633    1.8249291 
-   1    28.7473058    2.2707274   -0.7395327 
-   1    31.2780246   -0.8490839    1.4348896 
-   1    32.9135704    2.0609555    1.4716791 
-   1    35.2831294    1.6431850    5.3896627 
-   1    35.2927237    1.2488418   10.0242375 
-   1    30.5604894    1.7082233   13.8570036 
-   1    33.2523021   -0.2666997   13.8417996 
-   1    30.5846345   -4.0249842   13.3013778 
-   1    29.4863693   -2.3052609   15.9426435 
-   1    25.1198110   -3.6551926   15.7728153 
-   1    20.5674127   -4.4160414   15.8055454 
-   1    16.0297784   -5.4105727   15.7642288 
-   1    12.0384136   -5.8504567   13.4144756 
-   1    15.9384454   -5.5454457    5.0555804 

cmmde_gui/test/grafena/freq/cmmd.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd.lastscf

@@ -1,223 +0,0 @@
-      -----------------------------------------------------------      
-     |                   =====================                   |     
-     |                           x T B                           |     
-     |                   =====================                   |     
-     |                         S. Grimme                         |     
-     |          Mulliken Center for Theoretical Chemistry        |     
-     |                    University of Bonn                     |     
-     |                      Aditya W. Sakti                      |     
-     |                     Departemen Kimia                      |     
-     |                  Universitas Pertamina                    |     
-      -----------------------------------------------------------      
-
-   * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
-
-   xtb is free software: you can redistribute it and/or modify it under
-   the terms of the GNU Lesser General Public License as published by
-   the Free Software Foundation, either version 3 of the License, or
-   (at your option) any later version.
-   
-   xtb is distributed in the hope that it will be useful,
-   but WITHOUT ANY WARRANTY; without even the implied warranty of
-   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-   GNU Lesser General Public License for more details.
-   
-   Cite this work as:
-   * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
-     J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
-     e01493. DOI: 10.1002/wcms.1493
-   
-   for GFN2-xTB:
-   * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
-     15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
-   for GFN1-xTB:
-   * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
-     13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
-   for GFN0-xTB:
-   * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
-     DOI: 10.26434/chemrxiv.8326202.v1
-   for GFN-FF:
-   * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
-     DOI: 10.1002/anie.202004239
-   
-   for ALPB and GBSA implicit solvation:
-   * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
-     2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
-   
-   for DFT-D4:
-   * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
-     147, 034112. DOI: 10.1063/1.4993215
-   * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
-     C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
-     DOI: 10.1063/1.5090222
-   * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
-     2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
-   
-   for sTDA-xTB:
-   * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
-     DOI: 10.1063/1.4959605
-   
-   in the mass-spec context:
-   * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
-     DOI: 10.1039/c7sc00601b
-   * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
-     DOI: 10.1021/acsomega.9b02011
-   
-   for metadynamics refer to:
-   * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
-     DOI: 10.1021/acs.jctc.9b00143
-   
-   for SPH calculations refer to:
-   * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
-     DOI: 10.1021/acs.jctc.0c01306
-   
-   with help from (in alphabetical order)
-   P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
-   M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
-   C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
-   J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
-   M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
-   
- * started run on 2022/08/04 at 09:43:13.535     
-
-           -------------------------------------------------
-          |                Calculation Setup                |
-           -------------------------------------------------
-
-          program call               : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --gfn 1 --acc 1.000000
-          hostname                   : compute
-          calculation namespace      : cmmd
-          coordinate file            : cmmd_XTB.xyz
-          number of atoms            :                    71
-          number of electrons        :                   200
-          charge                     :                     0
-          spin                       :                   0.0
-          first test random number   :      0.11018891849212
-
-   ID    Z sym.   atoms
-    1    6 C      1-43
-    2    1 H      44-71
-
-           -------------------------------------------------
-          |                 G F N 1 - x T B                 |
-           -------------------------------------------------
-
-        Reference                      10.1021/acs.jctc.7b00118
-      * Hamiltonian:
-        H0-scaling (s, p, d)           1.850000    2.250000    2.000000
-        zeta-weighting                 0.000000
-      * Dispersion:
-        s8                             2.400000
-        a1                             0.630000
-        a2                             5.000000
-        s9                             0.000000
-      * Repulsion:
-        kExp                           1.500000
-        rExp                           1.000000
-      * Coulomb:
-        alpha                          2.000000
-        third order                    atomic
-        anisotropic                    false
-      * Halogen bond correction:
-        rad-scale                      1.300000
-        damping                        0.440000
-
-q/qsh data taken from xtbrestart
-
-          ...................................................
-          :                      SETUP                      :
-          :.................................................:
-          :  # basis functions                 228          :
-          :  # atomic orbitals                 228          :
-          :  # shells                          142          :
-          :  # electrons                       200          :
-          :  # halogen bonds                     0          :
-          :  max. iterations                   250          :
-          :  Hamiltonian                  GFN1-xTB          :
-          :  restarted?                       true          :
-          :  GBSA solvation                  false          :
-          :  PC potential                    false          :
-          :  electronic temp.          300.0000000     K    :
-          :  accuracy                    1.0000000          :
-          :  -> integral cutoff          0.2500000E+02      :
-          :  -> integral neglect         0.1000000E-07      :
-          :  -> SCF convergence          0.1000000E-05 Eh   :
-          :  -> wf. convergence          0.2000000E-04 e    :
-          :  Broyden damping             0.4000000          :
-          ...................................................
-
- iter      E             dE          RMSdq      gap      omega  full diag
-   1   -107.9721901 -0.107972E+03  0.178E-05    1.49       0.0  T
-   2   -107.9721901 -0.515854E-11  0.840E-06    1.49    1412.6  T
-   3   -107.9721901 -0.626699E-11  0.690E-06    1.49    1720.5  T
-
-   *** convergence criteria satisfied after 3 iterations ***
-
-         #    Occupation            Energy/Eh            Energy/eV
-      -------------------------------------------------------------
-         1        2.0000           -0.6780197             -18.4499
-       ...           ...                  ...                  ...
-        94        2.0000           -0.4299532             -11.6996
-        95        2.0000           -0.4242112             -11.5434
-        96        2.0000           -0.4217085             -11.4753
-        97        2.0000           -0.4141609             -11.2699
-        98        2.0000           -0.4065524             -11.0629
-        99        2.0000           -0.4025241             -10.9532
-       100        2.0000           -0.3741491             -10.1811 (HOMO)
-       101                         -0.3193036              -8.6887 (LUMO)
-       102                         -0.2855655              -7.7706
-       103                         -0.2802990              -7.6273
-       104                         -0.2694395              -7.3318
-       105                         -0.2598321              -7.0704
-       ...                                ...                  ...
-       228                          0.6943959              18.8955
-      -------------------------------------------------------------
-                  HL-Gap            0.0548455 Eh            1.4924 eV
-             Fermi-level           -0.3467264 Eh           -9.4349 eV
-
- SCC (total)                   0 d,  0 h,  0 min,  0.284 sec
- SCC setup                      ...        0 min,  0.001 sec (  0.327%)
- Dispersion                     ...        0 min,  0.002 sec (  0.752%)
- classical contributions        ...        0 min,  0.000 sec (  0.124%)
- integral evaluation            ...        0 min,  0.058 sec ( 20.367%)
- iterations                     ...        0 min,  0.034 sec ( 12.056%)
- molecular gradient             ...        0 min,  0.187 sec ( 65.718%)
- printout                       ...        0 min,  0.002 sec (  0.644%)
-
-         :::::::::::::::::::::::::::::::::::::::::::::::::::::
-         ::                     SUMMARY                     ::
-         :::::::::::::::::::::::::::::::::::::::::::::::::::::
-         :: total energy            -106.196831730824 Eh    ::
-         :: gradient norm              0.015896246397 Eh/a0 ::
-         :: HOMO-LUMO gap              1.492421979466 eV    ::
-         ::.................................................::
-         :: SCC energy              -107.972190143497 Eh    ::
-         :: -> electrostatic           0.004053563662 Eh    ::
-         :: repulsion energy           1.841954650940 Eh    ::
-         :: dispersion energy         -0.066596238268 Eh    ::
-         :: halogen bond corr.         0.000000000000 Eh    ::
-         :: add. restraining           0.000000000000 Eh    ::
-         :: total charge              -0.000000000000 e     ::
-         :::::::::::::::::::::::::::::::::::::::::::::::::::::
-
-
-Property printout bound to 'properties.out'
-
-           -------------------------------------------------
-          | TOTAL ENERGY             -106.196831730824 Eh   |
-          | GRADIENT NORM               0.015896246397 Eh/α |
-          | HOMO-LUMO GAP               1.492421979466 eV   |
-           -------------------------------------------------
-
-------------------------------------------------------------------------
- * finished run on 2022/08/04 at 09:43:13.869     
-------------------------------------------------------------------------
- total:
- * wall-time:     0 d,  0 h,  0 min,  0.334 sec
- *  cpu-time:     0 d,  0 h,  0 min,  0.333 sec
- * ratio c/w:     0.997 speedup
- SCF:
- * wall-time:     0 d,  0 h,  0 min,  0.284 sec
- *  cpu-time:     0 d,  0 h,  0 min,  0.284 sec
- * ratio c/w:     0.997 speedup
-

cmmde_gui/test/grafena/freq/cmmd.numcalcinp.tmp

@@ -1,7 +0,0 @@
-cmmd        # BaseName
-cmmd        # GBWName
-426       # number of calculations
-1       # number of CPUs        
-1       # program flag
-0       # printing flag
-1       # free_end

cmmde_gui/test/grafena/freq/cmmd.xtberr

@@ -1,2 +0,0 @@
-Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
-normal termination of xtb

cmmde_gui/test/grafena/freq/cmmd.xtbtopo.mol

@@ -1,160 +0,0 @@
-
-  xtb     08042209433D
- xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
- 71 84  0     0  0            999 V2000
-    5.9785   -2.6468    4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.8479   -2.1587    3.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9608   -1.3986    2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9639   -1.5228    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.0195   -0.5960    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.3243   -0.5382    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4017    0.1319    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.2615    0.7970   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.2472    1.9471   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.6652    1.4356   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.8085    0.7538    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
-   14.0293    0.6809    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
-   15.2662    1.2688    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
-   16.5379    0.5697    1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
-   16.5870    0.4809    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
-   17.7525    0.6271    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
-   17.7611    0.4822    4.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
-   16.6271    0.0962    5.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
-   16.5875   -0.0245    6.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
-   15.7064   -1.1936    7.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
-   14.3551   -1.1272    6.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
-   13.2383   -1.5824    7.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9808   -1.6442    6.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8345   -2.0764    7.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.6160   -2.1905    6.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4361   -2.6294    7.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2688   -2.7627    6.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
-    7.2097   -2.4823    5.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3488   -2.0509    4.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.5594   -1.8834    5.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.7109   -1.4003    4.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
-   10.6259   -0.9626    3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
-    9.4419   -1.0981    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
-    8.3141   -1.9063    3.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.7543   -0.3645    2.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.6488    0.1780    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
-   12.9943   -0.3209    3.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
-   14.1407    0.1414    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
-   15.3923    0.1592    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
-   15.4360   -0.1311    4.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
-   14.2759   -0.6523    5.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
-   13.0741   -0.7573    4.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
-   11.9125   -1.2688    5.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
-    5.1619   -3.1588    4.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9180   -2.2420    2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.8550   -0.3350    2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.9846   -1.2663    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1764   -2.5600    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.6093    0.4203    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.2133   -0.8972   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.2481    1.1774   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.4448    0.0626   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.1489    2.4158   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
-   11.0266    2.7007   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
-   12.9112    0.7278   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.3592    2.2742   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
-   15.3196    2.3304    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
-   15.2124    1.2016   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
-   16.5516   -0.4493    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
-   17.4171    1.0906    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
-   18.6710    0.8695    2.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
-   18.6761    0.6609    5.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
-   16.1719    0.9040    7.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
-   17.5964   -0.1411    7.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
-   16.1847   -2.1299    7.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
-   15.6035   -1.2199    8.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
-   13.2928   -1.9342    8.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
-   10.8838   -2.3369    8.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4826   -2.8632    8.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.3705   -3.0959    7.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4343   -2.9345    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
-  1  2  2  0  0  0  0
-  2  3  1  0  0  0  0
-  3  4  1  0  0  0  0
-  4  5  1  0  0  0  0
-  5  6  1  0  0  0  0
-  6  7  4  0  0  0  0
-  7  8  1  0  0  0  0
-  8  9  1  0  0  0  0
-  9 10  1  0  0  0  0
- 10 11  1  0  0  0  0
- 11 12  2  0  0  0  0
- 12 13  1  0  0  0  0
- 13 14  1  0  0  0  0
- 14 15  1  0  0  0  0
- 15 16  4  0  0  0  0
- 16 17  4  0  0  0  0
- 17 18  2  0  0  0  0
- 18 19  1  0  0  0  0
- 19 20  1  0  0  0  0
- 20 21  1  0  0  0  0
- 21 22  2  0  0  0  0
- 22 23  4  0  0  0  0
- 23 24  4  0  0  0  0
- 24 25  4  0  0  0  0
- 25 26  4  0  0  0  0
- 26 27  2  0  0  0  0
-  1 28  1  0  0  0  0
- 27 28  4  0  0  0  0
- 28 29  4  0  0  0  0
- 25 30  4  0  0  0  0
- 29 30  4  0  0  0  0
- 30 31  4  0  0  0  0
- 31 32  1  0  0  0  0
-  6 33  4  0  0  0  0
- 32 33  4  0  0  0  0
-  3 34  1  0  0  0  0
- 29 34  1  0  0  0  0
- 33 34  1  0  0  0  0
- 32 35  4  0  0  0  0
-  7 36  4  0  0  0  0
- 11 36  4  0  0  0  0
- 35 36  4  0  0  0  0
- 35 37  4  0  0  0  0
- 12 38  4  0  0  0  0
- 37 38  4  0  0  0  0
- 15 39  4  0  0  0  0
- 38 39  1  0  0  0  0
- 18 40  4  0  0  0  0
- 39 40  4  0  0  0  0
- 21 41  4  0  0  0  0
- 40 41  1  0  0  0  0
- 37 42  1  0  0  0  0
- 41 42  4  0  0  0  0
- 23 43  4  0  0  0  0
- 31 43  4  0  0  0  0
- 42 43  4  0  0  0  0
-  1 44  1  0  0  0  0
-  2 45  1  0  0  0  0
-  3 46  1  0  0  0  0
-  4 47  1  0  0  0  0
-  4 48  1  0  0  0  0
-  5 49  1  0  0  0  0
-  5 50  1  0  0  0  0
-  8 51  1  0  0  0  0
-  8 52  1  0  0  0  0
-  9 53  1  0  0  0  0
-  9 54  1  0  0  0  0
- 10 55  1  0  0  0  0
- 10 56  1  0  0  0  0
- 13 57  1  0  0  0  0
- 13 58  1  0  0  0  0
- 14 59  1  0  0  0  0
- 14 60  1  0  0  0  0
- 16 61  1  0  0  0  0
- 17 62  1  0  0  0  0
- 19 63  1  0  0  0  0
- 19 64  1  0  0  0  0
- 20 65  1  0  0  0  0
- 20 66  1  0  0  0  0
- 22 67  1  0  0  0  0
- 24 68  1  0  0  0  0
- 26 69  1  0  0  0  0
- 27 70  1  0  0  0  0
- 34 71  1  0  0  0  0
-M  END

cmmde_gui/test/grafena/freq/cmmd_D00000.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00000_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00001.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00001_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00002.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00002_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00003.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00003_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00004.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00004_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00005.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00005_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00006.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00006_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00007.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00007_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00008.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00008_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00009.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00009_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00010.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00010_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00011.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00011_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00012.hostnames

@@ -1 +0,0 @@
-compute

cmmde_gui/test/grafena/freq/cmmd_D00012_property.txt

@@ -1,6 +0,0 @@
--------------------------------------------------------------
------------------------ !PROPERTIES! ------------------------
--------------------------------------------------------------
-# -------------------------------------------------------------
------------------------ !GEOMETRIES! ------------------------
-# -------------------------------------------------------------

cmmde_gui/test/grafena/freq/cmmd_D00013.hostnames

@@ -1 +0,0 @@
-compute