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OpenDAS
torchani
Commits
74a81f21
Unverified
Commit
74a81f21
authored
Jan 11, 2019
by
Gao, Xiang
Committed by
GitHub
Jan 11, 2019
Browse files
Add xyz files to be used in future tests (#164)
parent
06a6f381
Changes
1000
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tools/generate-unit-test-expect/IRC/IRC07/IRC07-49.xyz
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O -1.5843760 2.0085530 0.5156160
O -1.4625030 -0.0370620 1.4256320
H -1.5497390 0.5249290 2.2124710
tools/generate-unit-test-expect/IRC/IRC07/IRC07-65.xyz
0 → 100644
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74a81f21
19
comment:c
C 1.7583840 1.0782800 0.1702800
C -1.3974040 0.1313060 -0.9456040
C -1.4344290 -1.1890290 -1.1004380
C 1.5785590 -1.9635140 0.3328990
C 2.3415749 -1.2486579 -0.4958280
C 2.1986351 0.1987870 -0.7305690
H 1.7472920 -3.0268919 0.4803260
H 3.1241350 -1.7529030 -1.0631810
H -1.3719380 -1.6420300 -2.0855551
H -1.3133020 0.8143740 -1.7851390
H 0.7579840 -1.5095760 0.8857710
H 1.5020781 0.7720210 1.1826650
H 2.4897721 0.5566720 -1.7184030
H 1.6435210 2.1319830 -0.0668070
H -1.5268790 -1.8575680 -0.2496190
C -1.4812450 0.8061310 0.3695070
O -1.5646321 2.0032041 0.5197170
O -1.4570251 -0.0474870 1.4199350
H -1.5336080 0.5118940 2.2097299
tools/generate-unit-test-expect/IRC/IRC07/IRC07-66.xyz
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74a81f21
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comment:c
C 1.7550200 1.0862730 0.1701120
C -1.4034090 0.1308730 -0.9508520
C -1.4449290 -1.1886990 -1.1108201
C 1.5759619 -1.9564220 0.3441490
C 2.3367410 -1.2431560 -0.4879320
C 2.1886690 0.2026340 -0.7298110
H 1.7482949 -3.0184951 0.4968370
H 3.1210749 -1.7474960 -1.0527990
H -1.3920200 -1.6377240 -2.0983281
H -1.3243560 0.8172710 -1.7881660
H 0.7534490 -1.5026420 0.8942290
H 1.5088670 0.7850740 1.1865140
H 2.4700589 0.5554050 -1.7223279
H 1.6354491 2.1383629 -0.0716860
H -1.5311360 -1.8605560 -0.2619600
C -1.4735320 0.8005170 0.3677050
O -1.5448420 1.9976439 0.5236680
O -1.4516740 -0.0578650 1.4142900
H -1.5177360 0.4988690 2.2068951
tools/generate-unit-test-expect/IRC/IRC07/IRC07-67.xyz
0 → 100644
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74a81f21
19
comment:c
C 1.7524040 1.0942370 0.1702550
C -1.4095401 0.1305700 -0.9559770
C -1.4551600 -1.1882150 -1.1210901
C 1.5742990 -1.9493270 0.3561000
C 2.3310659 -1.2377840 -0.4810330
C 2.1780620 0.2064470 -0.7293280
H 1.7500850 -3.0102019 0.5132160
H 3.1154549 -1.7424670 -1.0455620
H -1.4119020 -1.6331680 -2.1109231
H -1.3358999 0.8203630 -1.7910020
H 0.7515960 -1.4954979 0.9058130
H 1.5173620 0.7981120 1.1907550
H 2.4486401 0.5542010 -1.7266350
H 1.6283200 2.1447730 -0.0758900
H -1.5346479 -1.8634599 -0.2742670
C -1.4659270 0.7948960 0.3659210
O -1.5251991 1.9919400 0.5275430
O -1.4464869 -0.0681850 1.4086750
H -1.5020670 0.4858210 2.2039859
tools/generate-unit-test-expect/IRC/IRC07/IRC07-68.xyz
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74a81f21
19
comment:c
C 1.7504820 1.1021850 0.1703680
C -1.4159540 0.1303490 -0.9608900
C -1.4646250 -1.1876650 -1.1311020
C 1.5726399 -1.9419510 0.3682370
C 2.3249230 -1.2324500 -0.4745810
C 2.1668119 0.2101500 -0.7293130
H 1.7519850 -3.0015221 0.5301560
H 3.1092019 -1.7375340 -1.0389570
H -1.4311250 -1.6284730 -2.1231799
H -1.3486240 0.8236000 -1.7935920
H 0.7495300 -1.4878761 0.9171590
H 1.5275960 0.8111600 1.1950430
H 2.4254501 0.5527560 -1.7315800
H 1.6217390 2.1511681 -0.0798850
H -1.5364600 -1.8663810 -0.2863730
C -1.4584370 0.7892270 0.3642440
O -1.5058030 1.9860409 0.5314500
O -1.4411060 -0.0785130 1.4031540
H -1.4859600 0.4726400 2.2011199
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