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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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20 changed files
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tools/generate-unit-test-expect/IRC/C2/C2-13.xyz
tools/generate-unit-test-expect/IRC/C2/C2-13.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-14.xyz
tools/generate-unit-test-expect/IRC/C2/C2-14.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-15.xyz
tools/generate-unit-test-expect/IRC/C2/C2-15.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-16.xyz
tools/generate-unit-test-expect/IRC/C2/C2-16.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-17.xyz
tools/generate-unit-test-expect/IRC/C2/C2-17.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-18.xyz
tools/generate-unit-test-expect/IRC/C2/C2-18.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-19.xyz
tools/generate-unit-test-expect/IRC/C2/C2-19.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-20.xyz
tools/generate-unit-test-expect/IRC/C2/C2-20.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-21.xyz
tools/generate-unit-test-expect/IRC/C2/C2-21.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-22.xyz
tools/generate-unit-test-expect/IRC/C2/C2-22.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-23.xyz
tools/generate-unit-test-expect/IRC/C2/C2-23.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-24.xyz
tools/generate-unit-test-expect/IRC/C2/C2-24.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-25.xyz
tools/generate-unit-test-expect/IRC/C2/C2-25.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-26.xyz
tools/generate-unit-test-expect/IRC/C2/C2-26.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-27.xyz
tools/generate-unit-test-expect/IRC/C2/C2-27.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-28.xyz
tools/generate-unit-test-expect/IRC/C2/C2-28.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-29.xyz
tools/generate-unit-test-expect/IRC/C2/C2-29.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-30.xyz
tools/generate-unit-test-expect/IRC/C2/C2-30.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-31.xyz
tools/generate-unit-test-expect/IRC/C2/C2-31.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-32.xyz
tools/generate-unit-test-expect/IRC/C2/C2-32.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-13.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-14.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-15.xyz
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comment:c
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H 0.8586740 2.2616191 0.7730820
tools/generate-unit-test-expect/IRC/C2/C2-16.xyz
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comment:c
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H 1.9316400 1.4288800 1.9036670
H 0.8572450 2.2674119 0.7774170
tools/generate-unit-test-expect/IRC/C2/C2-17.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-18.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-19.xyz
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comment:c
C -1.2338880 0.3164400 -0.8951600
C -1.1636360 0.3071740 0.6669320
C 0.3213510 0.1999400 1.1165140
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H 0.8512620 2.2846220 0.7910710
tools/generate-unit-test-expect/IRC/C2/C2-20.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-21.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-22.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-23.xyz
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comment:c
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comment:c
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tools/generate-unit-test-expect/IRC/C2/C2-25.xyz
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comment:c
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comment:c
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comment:c
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comment:c
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comment:c
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C 0.0870050 0.3093100 1.4300539
C 1.4818130 -0.4745540 -0.5172080
C 0.6057990 -1.3309970 -1.1036390
C -0.7132730 -0.9453760 -1.4670360
H -2.2489650 0.5262010 -1.3855110
H -1.7588820 1.2383519 0.9179280
H 2.4362381 -0.8263520 -0.1329360
H 0.8533370 -2.3908229 -1.1483710
H -1.4063900 -1.7251149 -1.7776000
H 0.4932630 -0.6017870 1.8576289
H -1.8112980 -0.5868800 1.0855130
H 1.3888650 0.5984870 -0.6278440
H -0.5566470 1.1630059 -1.1237190
C 0.8905550 1.5779740 1.6259890
H 0.4600570 2.2077091 2.4144881
H 1.9253891 1.3558760 1.9043140
H 0.9186160 2.1890380 0.7132770
tools/generate-unit-test-expect/IRC/C2/C2-30.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2086550 0.2933950 -1.1968400
C -1.2002560 0.3085520 1.0022260
C 0.0841550 0.3121410 1.4396820
C 1.4868040 -0.4789860 -0.5250680
C 0.6090090 -1.3313400 -1.1034340
C -0.7162770 -0.9445650 -1.4699650
H -2.2522459 0.5241920 -1.3964070
H -1.7518160 1.2421560 0.9069430
H 2.4404590 -0.8302290 -0.1387470
H 0.8519580 -2.3923230 -1.1440810
H -1.4084740 -1.7284440 -1.7722210
H 0.5010460 -0.6028780 1.8482950
H -1.8090880 -0.5850780 1.0875340
H 1.3855690 0.5948310 -0.6194540
H -0.5585030 1.1595470 -1.1190820
C 0.8870050 1.5773590 1.6276129
H 0.4644770 2.2032950 2.4231980
H 1.9256570 1.3584380 1.8941849
H 0.9044770 2.1936569 0.7180830
tools/generate-unit-test-expect/IRC/C2/C2-31.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2096770 0.2925780 -1.2219270
C -1.2006550 0.3117070 1.0265810
C 0.0804520 0.3148050 1.4515671
C 1.4930320 -0.4834020 -0.5342850
C 0.6118940 -1.3321880 -1.1032630
C -0.7189460 -0.9442330 -1.4727840
H -2.2549319 0.5227100 -1.4119350
H -1.7475320 1.2443650 0.9011800
H 2.4460461 -0.8350240 -0.1470450
H 0.8509250 -2.3941259 -1.1407940
H -1.4097919 -1.7316160 -1.7691330
H 0.5079910 -0.6041800 1.8400680
H -1.8081020 -0.5843650 1.0900210
H 1.3834840 0.5909910 -0.6105520
H -0.5607800 1.1560659 -1.1156560
C 0.8853850 1.5784060 1.6295710
H 0.4708260 2.2015460 2.4312420
H 1.9271760 1.3607910 1.8846430
H 0.8917780 2.1967151 0.7213670
tools/generate-unit-test-expect/IRC/C2/C2-32.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2108450 0.2921320 -1.2466570
C -1.2023650 0.3144370 1.0502920
C 0.0765600 0.3177000 1.4646480
C 1.4999321 -0.4877870 -0.5440740
C 0.6143760 -1.3333690 -1.1032500
C -0.7212470 -0.9443200 -1.4756110
H -2.2571180 0.5214720 -1.4309520
H -1.7454020 1.2455590 0.8994930
H 2.4527969 -0.8403940 -0.1576100
H 0.8500960 -2.3960869 -1.1388330
H -1.4104730 -1.7347029 -1.7679141
H 0.5136720 -0.6047330 1.8342479
H -1.8074059 -0.5842910 1.0938920
H 1.3830640 0.5869200 -0.6031260
H -0.5635880 1.1528480 -1.1142060
C 0.8845160 1.5800190 1.6318150
H 0.4787900 2.2020380 2.4386499
H 1.9291300 1.3628610 1.8754120
H 0.8801800 2.1988239 0.7240610
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