diff test-data/NEQGamma_outp1.txt @ 2:6f2029791c94 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_outp1.txt	Fri Sep 11 21:55:57 2020 +0000
@@ -0,0 +1,102 @@
+#x  force_integral  frict_coeff   wdiss   corrected_force_integral
+     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
+     0.00000200          -0.00028893       -1345.26646099          -0.00000135          -0.00028759
+     0.00000400          -0.00232537       -1454.28761686          -0.00000414          -0.00232122
+     0.00000600          -0.00534240        -264.14035591          -0.00000586          -0.00533654
+     0.00000800          -0.00892032         570.71230720          -0.00000556          -0.00891476
+     0.00001000          -0.01233174         482.67878751          -0.00000450          -0.01232723
+     0.00001200          -0.01484120        -306.50010800          -0.00000433          -0.01483688
+     0.00001400          -0.01592271        -678.79838871          -0.00000531          -0.01591740
+     0.00001600          -0.01540730         129.24578885          -0.00000586          -0.01540143
+     0.00001800          -0.01350838        1433.88087902          -0.00000430          -0.01350408
+     0.00002000          -0.01074543        1769.49504443          -0.00000110          -0.01074434
+     0.00002200          -0.00782545         525.42519661           0.00000120          -0.00782665
+     0.00002400          -0.00551646       -1354.79390711           0.00000037          -0.00551683
+     0.00002600          -0.00443259       -2004.09700782          -0.00000299          -0.00442960
+     0.00002800          -0.00480792        -481.28911857          -0.00000547          -0.00480244
+     0.00003000          -0.00643049        2092.57404588          -0.00000386          -0.00642663
+     0.00003200          -0.00878093        3287.09518295           0.00000152          -0.00878245
+     0.00003400          -0.01123762        1810.83705441           0.00000661          -0.01124423
+     0.00003600          -0.01326588       -1271.21578790           0.00000715          -0.01327304
+     0.00003800          -0.01459317       -3241.15658461           0.00000264          -0.01459581
+     0.00004000          -0.01524085       -2483.33843193          -0.00000308          -0.01523777
+     0.00004200          -0.01546401          -1.82301038          -0.00000557          -0.01545845
+     0.00004400          -0.01558410        1555.33658588          -0.00000401          -0.01558009
+     0.00004600          -0.01603192         960.69346965          -0.00000150          -0.01603042
+     0.00004800          -0.01694582        -784.52267942          -0.00000132          -0.01694450
+     0.00005000          -0.01809375       -1447.42762641          -0.00000355          -0.01809019
+     0.00005200          -0.01916352        -598.12158006          -0.00000560          -0.01915792
+     0.00005400          -0.01967108         508.73630130          -0.00000569          -0.01966539
+     0.00005600          -0.01920233         634.81104146          -0.00000455          -0.01919778
+     0.00005800          -0.01764643         -33.15102509          -0.00000394          -0.01764248
+     0.00006000          -0.01531761        -485.10192035          -0.00000446          -0.01531314
+     0.00006200          -0.01285302        -375.61072392          -0.00000532          -0.01284769
+     0.00006400          -0.01095150         -90.31689620          -0.00000579          -0.01094571
+     0.00006600          -0.01011817         242.77363760          -0.00000564          -0.01011253
+     0.00006800          -0.01052398        1053.59838602          -0.00000434          -0.01051964
+     0.00007000          -0.01200084        2387.77239428          -0.00000090          -0.01199995
+     0.00007200          -0.01412820        3253.13344370           0.00000474          -0.01413295
+     0.00007400          -0.01634020        2389.26594789           0.00001038          -0.01635058
+     0.00007600          -0.01802042        -263.98184134           0.00001251          -0.01803293
+     0.00007800          -0.01864988       -2971.49817282           0.00000927          -0.01865915
+     0.00008000          -0.01803190       -3596.40029897           0.00000271          -0.01803460
+     0.00008200          -0.01641443       -2140.04635679          -0.00000303          -0.01641140
+     0.00008400          -0.01424356        -508.98011481          -0.00000568          -0.01423789
+     0.00008600          -0.01233851          31.90196581          -0.00000616          -0.01233236
+     0.00008800          -0.01108021         -37.54573797          -0.00000616          -0.01107405
+     0.00009000          -0.01041675         247.03284223          -0.00000595          -0.01041080
+     0.00009200          -0.01057237        1170.97275460          -0.00000453          -0.01056784
+     0.00009400          -0.01152362        2085.38263558          -0.00000128          -0.01152234
+     0.00009600          -0.01304294        2145.82898503           0.00000295          -0.01304590
+     0.00009800          -0.01473765        1210.68354946           0.00000631          -0.01474396
+     0.00010000          -0.01613022           1.81441699           0.00000752          -0.01613774
+     0.00010200          -0.01683142        -640.49023892           0.00000688          -0.01683830
+     0.00010400          -0.01665238        -678.97189161           0.00000556          -0.01665794
+     0.00010600          -0.01558814        -573.75725497           0.00000431          -0.01559245
+     0.00010800          -0.01375773        -559.18594489           0.00000318          -0.01376091
+     0.00011000          -0.01139273        -692.52179240           0.00000193          -0.01139466
+     0.00011200          -0.00886230        -846.60156885           0.00000039          -0.00886269
+     0.00011400          -0.00659599        -917.27323881          -0.00000138          -0.00659461
+     0.00011600          -0.00490657        -820.16700462          -0.00000311          -0.00490346
+     0.00011800          -0.00384287        -521.85476379          -0.00000446          -0.00383842
+     0.00012000          -0.00322160        -167.23087237          -0.00000514          -0.00321646
+     0.00012200          -0.00279559         200.58807967          -0.00000511          -0.00279048
+     0.00012400          -0.00221567         837.18288805          -0.00000407          -0.00221159
+     0.00012600          -0.00179223        1166.54633476          -0.00000207          -0.00179016
+     0.00012800          -0.00161866        1270.03948501           0.00000037          -0.00161903
+     0.00013000          -0.00151181         421.57722256           0.00000206          -0.00151387
+     0.00013200          -0.00185055        -804.54137008           0.00000168          -0.00185223
+     0.00013400          -0.00284118       -1460.38288014          -0.00000059          -0.00284059
+     0.00013600          -0.00463146       -1240.39245202          -0.00000329          -0.00462817
+     0.00013800          -0.00718450        -559.95458905          -0.00000509          -0.00717941
+     0.00014000          -0.01016260         -51.91954230          -0.00000570          -0.01015689
+     0.00014200          -0.01298551         523.41469312          -0.00000523          -0.01298028
+     0.00014400          -0.01501735        1927.17849885          -0.00000278          -0.01501457
+     0.00014600          -0.01576224        3986.15244966           0.00000313          -0.01576537
+     0.00014800          -0.01501718        5089.68547076           0.00001221          -0.01502939
+     0.00015000          -0.01296828        3745.69661691           0.00002104          -0.01298932
+     0.00015200          -0.01017811         217.77219521           0.00002501          -0.01020312
+     0.00015400          -0.00739771       -3487.48685363           0.00002174          -0.00741945
+     0.00015600          -0.00530829       -5061.01775777           0.00001319          -0.00532148
+     0.00015800          -0.00432459       -4116.54923544           0.00000401          -0.00432860
+     0.00016000          -0.00449294       -2092.85670093          -0.00000220          -0.00449074
+     0.00016200          -0.00550412        -649.87005150          -0.00000494          -0.00549918
+     0.00016400          -0.00660743          -5.91086837          -0.00000560          -0.00660183
+     0.00016600          -0.00753781          65.54549512          -0.00000554          -0.00753227
+     0.00016800          -0.00787258          94.68015637          -0.00000538          -0.00786720
+     0.00017000          -0.00715284        -179.12143808          -0.00000546          -0.00714738
+     0.00017200          -0.00581344        -272.82554896          -0.00000591          -0.00580753
+     0.00017400          -0.00439586         355.10351308          -0.00000583          -0.00439003
+     0.00017600          -0.00348190        1657.54592740          -0.00000382          -0.00347808
+     0.00017800          -0.00349891        2884.74159668           0.00000072          -0.00349964
+     0.00018000          -0.00462675        3023.25287064           0.00000663          -0.00463339
+     0.00018200          -0.00676588        1754.81618622           0.00001141          -0.00677729
+     0.00018400          -0.00947283         -54.45952336           0.00001311          -0.00948594
+     0.00018600          -0.01198297        -944.02511479           0.00001211          -0.01199508
+     0.00018800          -0.01351134        -537.66663608           0.00001063          -0.01352197
+     0.00019000          -0.01359850         619.79872886           0.00001071          -0.01360921
+     0.00019200          -0.01230380        1830.14069868           0.00001316          -0.01231696
+     0.00019400          -0.01014874        2571.36327134           0.00001756          -0.01016630
+     0.00019600          -0.00786581        2431.86699351           0.00002257          -0.00788837
+     0.00019800          -0.00618981        1426.36740716           0.00002643          -0.00621624
+     0.00020000          -0.00567906        -123.79373740           0.00002773          -0.00570679