Added files to tests/data

FAIRmat-NFDI · May 29, 2024 · 342b57f · 342b57f
1 parent b90723c
commit 342b57f
Show file tree

Hide file tree

Showing 11 changed files with 23,300 additions and 0 deletions.
diff --git a/src/nomad_unisyscat/schema_packages/epr_reader.py b/src/nomad_unisyscat/schema_packages/epr_reader.py
diff --git a/tests/data/ReMBH_4IUC.pdb b/tests/data/ReMBH_4IUC.pdb
diff --git a/tests/data/ReMBH_PDB_4IUC_PYMOL_session.pse b/tests/data/ReMBH_PDB_4IUC_PYMOL_session.pse
diff --git a/tests/data/ReRH_Nia-C_D_NRVS_exp.dat b/tests/data/ReRH_Nia-C_D_NRVS_exp.dat
@@ -0,0 +1,366 @@
+0,0
+2.26922371638307,0.913320705194739
+4.53844743276611,3.13555927904284
+6.80767114914915,5.9883444125213
+9.07689486553221,10.6618193641582
+11.3461185819152,16.3981674313796
+13.6153422982983,21.0794591207035
+15.8845660146814,25.2085202750233
+18.1537897310644,29.6327210246051
+20.4230134474475,34.4816533180646
+22.6922371638305,39.8666862100718
+24.9614608802136,45.1139588241838
+27.2306845965966,50.2528696173843
+29.4999083129797,55.6370304305981
+31.7691320293627,60.0266890607
+34.0383557457458,62.9263998615664
+36.3075794621288,65.3190399487315
+38.5768031785119,66.9736344672024
+40.8460268948949,67.2800897197469
+43.115250611278,66.8891712621306
+45.384474327661,66.4128047553612
+47.6536980440441,66.2167078722926
+49.9229217604271,66.7978949873735
+52.1921454768102,67.7050532206026
+54.4613691931932,68.032447988772
+56.7305929095763,67.8822903877182
+58.9998166259593,67.7798004877899
+61.2690403423424,67.745070299379
+63.5382640587254,67.8504760573728
+65.8074877751085,68.8456489486994
+68.0767114914915,71.233761445692
+70.3459352078746,73.6558343737819
+72.6151589242576,73.8710089347841
+74.8843826406407,72.1188951921267
+77.1536063570237,71.1687339896951
+79.4228300734068,72.0188133299734
+81.6920537897902,72.4572747363745
+83.9612775061729,71.1125549127719
+86.2305012225557,69.4638798062661
+88.4997249389394,68.8763780516866
+90.7689486553221,69.5067002941748
+93.0381723717049,71.3928186677572
+95.3073960880885,73.0647623537778
+97.5766198044713,72.1907807355402
+99.8458435208541,69.3958973436537
+102.115067237237,67.1842063013796
+104.384290953621,65.9394806529488
+106.653514670003,64.7556482705512
+108.922738386386,63.8649409309354
+111.19196210277,63.7555385996852
+113.461185819152,63.9196539941201
+115.730409535535,63.8147849597446
+117.999633251919,63.880171347151
+120.268856968302,64.7587154072244
+122.538080684684,66.2973489683513
+124.807304401068,68.239865655959
+127.076528117451,71.1640848768438
+129.345751833834,75.4156021981464
+131.614975550217,79.9782867160862
+133.8841992666,83.9414420630971
+136.153422982983,87.6982748197607
+138.422646699366,91.4128430723705
+140.691870415749,94.4235062085316
+142.961094132132,96.9805823736729
+145.230317848516,100.391643515156
+147.499541564898,104.767076334997
+149.768765281281,107.972219067493
+152.037988997665,107.820471069573
+154.307212714048,104.821912350499
+156.57643643043,101.120097283123
+158.845660146814,96.9734377320794
+161.114883863197,90.9412387090115
+163.38410757958,83.3583343591343
+165.653331295963,76.5744142514944
+167.922555012346,71.934190254254
+170.191778728729,69.0049764110076
+172.461002445111,67.4259449723108
+174.730226161495,67.1382552895376
+176.999449877878,66.8481644252433
+179.268673594261,64.7329427700023
+181.537897310644,60.6557347070703
+183.807121027027,55.9068709055093
+186.07634474341,52.008544394
+188.345568459793,50.4163359725644
+190.614792176176,51.1017915689146
+192.884015892559,52.0699088582867
+195.153239608943,51.6815960667309
+197.422463325325,49.8318248456095
+199.691687041708,47.4175548973638
+201.960910758092,45.9178287099599
+204.230134474475,45.6188291145632
+206.499358190857,44.6169622430769
+208.768581907241,41.7412767418155
+211.037805623624,38.4219681993588
+213.307029340007,35.9040973012511
+215.57625305639,33.8063957132329
+217.845476772773,32.3236980508524
+220.114700489156,32.0782424756732
+222.383924205539,32.2621482674208
+224.653147921922,32.2773570977669
+226.922371638305,32.8426168532781
+229.191595354689,33.7414771650322
+231.460819071071,34.2594664441112
+233.730042787454,35.2831244404007
+235.999266503837,37.6552911434329
+238.268490220221,41.1625529477749
+240.537713936603,46.2562159375971
+242.806937652986,52.6005074496567
+245.07616136937,57.0524739400539
+247.345385085752,57.314986915875
+249.614608802135,55.0949674197875
+251.883832518519,53.0842524633388
+254.153056234902,52.2333866249127
+256.422279951284,52.6676220123784
+258.691503667668,53.9206703137462
+260.960727384051,54.9018585732258
+263.229951100434,55.7422693659701
+265.499174816817,57.7460711299202
+267.7683985332,60.5747233745358
+270.037622249583,62.761590641905
+272.306845965966,65.1992514549955
+274.576069682349,69.4189149055688
+276.845293398732,73.0488632654652
+279.114517115116,72.6006832095845
+281.383740831498,68.9855392642667
+283.652964547881,65.1704938314668
+285.922188264265,61.6405109685172
+288.191411980648,57.9320045712763
+290.46063569703,54.7459368372975
+292.729859413414,52.4147339078466
+294.999083129797,50.6340380564984
+297.26830684618,49.6656417270668
+299.537530562563,48.9520612705269
+301.806754278946,46.7832826429242
+304.075977995329,43.6502566154811
+306.345201711711,42.3644604587531
+308.614425428095,43.6991304675202
+310.883649144478,45.4054375199075
+313.152872860861,45.6734253021253
+315.422096577244,45.0954066292795
+317.691320293627,45.027053557766
+319.96054401001,45.5249407195234
+322.229767726393,45.7997480275327
+324.498991442776,45.5700279666253
+326.768215159159,44.7946663176876
+329.037438875543,43.2636812767719
+331.306662591925,41.1969222342106
+333.575886308308,39.2859705201842
+335.845110024692,38.5520271289087
+338.114333741075,40.3197782145038
+340.383557457457,44.3106919219701
+342.652781173841,47.3005256832303
+344.922004890224,46.7392630263655
+347.191228606607,45.0452027440711
+349.46045232299,46.9906422278243
+351.729676039373,52.7902045129613
+353.998899755756,57.4147987159303
+356.268123472139,57.6600886983687
+358.537347188522,55.3979982738913
+360.806570904905,53.319940520705
+363.075794621289,52.6801604146598
+365.345018337671,54.1030561516942
+367.614242054054,56.0341559464134
+369.883465770437,55.5718771916205
+372.15268948682,53.5430966477044
+374.421913203203,53.6639926139277
+376.691136919586,55.8139804473816
+378.96036063597,56.1325618133407
+381.229584352352,53.4313937362535
+383.498808068735,50.0182117097281
+385.768031785119,47.1014330327222
+388.037255501502,43.4368462231321
+390.306479217884,37.9069535688732
+392.575702934268,31.9538199996361
+394.844926650651,28.942887214933
+397.114150367034,29.7129180739314
+399.383374083417,30.7498272807401
+401.6525977998,29.2942753046553
+403.921821516183,26.6030990561243
+406.191045232566,24.0881832741824
+408.460268948949,20.9291058699235
+410.729492665332,16.9873755029677
+412.998716381716,13.7650524034003
+415.267940098098,11.8149486906811
+417.537163814481,10.3762392220603
+419.806387530865,9.1492808923756
+422.075611247248,8.27748068184819
+424.34483496363,7.5406261444868
+426.614058680014,6.7685253047568
+428.883282396397,6.15892482955709
+431.15250611278,5.82627344239285
+433.421729829163,5.72316363226182
+435.690953545546,5.88293826459749
+437.960177261929,6.24249534357393
+440.229400978312,6.59330503415848
+442.498624694695,6.93509100991242
+444.767848411078,7.26967615174625
+447.037072127461,7.14816899721099
+449.306295843844,6.23612907469836
+451.575519560227,5.04366675566428
+453.84474327661,4.4326065635856
+456.113966992993,4.74310353041328
+458.383190709376,5.68580869950529
+460.652414425759,6.76676271430062
+462.921638142143,7.54371331221973
+465.190861858525,7.57362129678211
+467.460085574908,6.76665668971297
+469.729309291292,5.77831354793232
+471.998533007675,5.18807896448785
+474.267756724057,4.72924805654942
+476.536980440441,4.07165610717265
+478.806204156824,3.44097063767203
+481.075427873207,3.00395254409802
+483.34465158959,2.6699800292894
+485.613875305973,2.60441341605359
+487.883099022356,2.99636566842517
+490.152322738739,3.5695299697528
+492.421546455122,4.04595103570147
+494.690770171505,4.48388204070658
+496.959993887889,4.79090344985439
+499.229217604271,4.71489314843443
+501.498441320654,4.37449444274214
+503.767665037037,4.1113493807264
+506.03688875342,3.9236899334573
+508.306112469803,3.53777686255433
+510.575336186186,2.91385740060154
+512.84455990257,2.30245571369817
+515.113783618953,1.89730324845572
+517.383007335335,1.72526985763425
+519.652231051719,1.80152366387042
+521.921454768102,2.10825460419976
+524.190678484485,2.39779751918145
+526.459902200868,2.39272589615822
+528.729125917251,2.33658826970423
+530.998349633634,2.84862401794078
+533.267573350017,4.08344548566189
+535.5367970664,5.54203798394119
+537.806020782783,6.67044093235881
+540.075244499166,7.36510213496405
+542.344468215549,8.08916685955092
+544.613691931932,9.21935000501208
+546.882915648316,10.1695061571835
+549.152139364698,10.2014586845912
+551.421363081081,9.83418801542107
+553.690586797465,9.85821185773586
+555.959810513848,9.82384509133071
+558.22903423023,9.08788292684046
+560.498257946614,8.00777079949426
+562.767481662997,7.03191306426407
+565.03670537938,5.99826078871322
+567.305929095763,4.82699011513797
+569.575152812146,3.87850279489132
+571.844376528529,3.45161239718765
+574.113600244912,3.46076686207117
+576.382823961295,3.63493801099119
+578.652047677678,3.84899313183076
+580.921271394061,4.18319259443506
+583.190495110444,4.64420395004172
+585.459718826827,5.15460689366433
+587.72894254321,5.96037592894905
+589.998166259593,7.49601231224421
+592.267389975976,9.56708480735859
+594.536613692359,11.1403014279531
+596.805837408743,11.2348482198106
+599.075061125125,9.80849930244597
+601.344284841508,7.67130986028798
+603.613508557892,5.74356042088029
+605.882732274275,4.46142872356303
+608.151955990657,3.70044914009233
+610.421179707041,3.21579796942208
+612.690403423424,3.03247507602414
+614.959627139807,3.16547782066743
+617.22885085619,3.30218979631047
+619.498074572573,3.10775185455175
+621.767298288956,2.531745525642
+624.036522005339,1.7930967385879
+626.305745721722,1.2849516277734
+628.574969438105,1.24488562062756
+630.844193154488,1.4906147290438
+633.113416870871,1.66357018384602
+635.382640587254,1.51400255850609
+637.651864303637,1.0131729769181
+639.921088020021,0.455145331114561
+642.190311736403,0.208281386618789
+644.459535452786,0.330984732107302
+646.72875916917,0.647019373502614
+648.997982885552,0.929718595783193
+651.267206601935,0.965779198524862
+653.536430318319,0.782295343876661
+655.805654034702,0.644205563362867
+658.074877751085,0.638072397086888
+660.344101467468,0.592889834742884
+662.613325183851,0.466329376871614
+664.882548900234,0.435995478236314
+667.151772616617,0.59422104633005
+669.420996333,0.8340450596931
+671.690220049383,1.01236163686537
+673.959443765766,1.07980275910728
+676.228667482149,1.09926867463652
+678.497891198532,1.15089364008043
+680.767114914916,1.21325422594869
+683.036338631298,1.21813989147218
+685.305562347681,1.16938647385475
+687.574786064065,1.1315604109641
+689.844009780448,1.14053209957073
+692.11323349683,1.13226157990619
+694.382457213214,0.99340311680683
+696.651680929597,0.701941266298478
+698.920904645979,0.375285650977801
+701.190128362363,0.205260628528263
+703.459352078746,0.282137858525829
+705.728575795129,0.426203417528229
+707.997799511512,0.383356747470943
+710.267023227895,0.201994329539975
+712.536246944278,0.162917313270244
+714.805470660661,0.360468231683409
+717.074694377044,0.593203903655359
+719.343918093427,0.660577176176092
+721.61314180981,0.576602134107154
+723.882365526194,0.461959965503574
+726.151589242576,0.383233760553469
+728.420812958959,0.35363774066311
+730.690036675343,0.369788988287015
+732.959260391725,0.426103134416501
+735.228484108108,0.546621769038281
+737.497707824492,0.721460334583194
+739.766931540875,0.815989350998212
+742.036155257257,0.70370528619619
+744.305378973641,0.485589725361365
+746.574602690024,0.425790917895007
+748.843826406407,0.613057112608301
+751.11305012279,0.79656344215675
+753.382273839173,0.727876607118172
+755.651497555556,0.54303645432323
+757.920721271939,0.494456359893154
+760.189944988322,0.501214145065245
+762.459168704705,0.370705387507799
+764.728392421089,0.205067545179328
+766.997616137471,0.206450458398783
+769.266839853854,0.348933580874458
+771.536063570237,0.488965873184925
+773.805287286621,0.56066756991716
+776.074511003003,0.573088106992085
+778.343734719386,0.585363365456506
+780.61295843577,0.658729045382114
+782.882182152153,0.746463344029075
+785.151405868535,0.742077253654025
+787.420629584919,0.675691264499151
+789.689853301302,0.689299858945718
+791.959077017685,0.805006722680254
+794.228300734068,0.893747214774358
+796.497524450451,0.855870634409413
+798.766748166834,0.722817436250299
+801.035971883217,0.588631345795558
+803.3051955996,0.470550410323563
+805.574419315983,0.322654195855394
+807.843643032367,0.194254266532404
+810.112866748751,0.179711195321862
+812.382090465135,0.249717941890602
+814.651314181518,0.346483744501925
+816.920537897902,0.489708351809815
+819.189761614285,0.629571158825079
+821.458985330661,0.621560345420853
+823.728209047045,0.417621059251884
+825.997432763428,0.128352517655418
+828.266656479812,-0.0822906119662824