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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
with
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tools/generate-unit-test-expect/IRC/C2/C2-33.xyz
tools/generate-unit-test-expect/IRC/C2/C2-33.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-35.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-36.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-37.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-38.xyz
tools/generate-unit-test-expect/IRC/C2/C2-38.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-39.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-40.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-41.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-42.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-43.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-44.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-45.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-46.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-47.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-48.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-49.xyz
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tools/generate-unit-test-expect/IRC/C2/C2-50.xyz
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comment:c
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comment:c
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C 0.0205130 0.3955170 1.7319680
C 1.5996730 -0.5629250 -0.7316880
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H -1.7852650 1.2561160 1.0436100
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H 0.4970480 -0.5220840 2.0741689
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H -0.6058520 1.1266180 -1.2883120
C 0.8765420 1.6343890 1.7106839
H 0.7780910 2.1973741 2.6471009
H 1.9371920 1.3911210 1.5904050
H 0.5873030 2.3070500 0.8943720
tools/generate-unit-test-expect/IRC/C2/C2-50.xyz
0 → 100644
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74a81f21
19
comment:c
C -1.2055130 0.2655920 -1.5910341
C -1.2641350 0.3678930 1.4002110
C 0.0179670 0.4012750 1.7478170
C 1.6016010 -0.5662960 -0.7414620
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H -1.7854199 1.2570230 1.0480080
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H 0.8228100 -2.4528530 -1.1671580
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H 0.4934600 -0.5135270 2.0994020
H -1.8465110 -0.5479100 1.4457790
H 1.4802790 0.5134470 -0.7152380
H -0.6050010 1.1235770 -1.2993460
C 0.8756470 1.6380960 1.7171360
H 0.8143050 2.1834641 2.6671679
H 1.9305151 1.3944041 1.5534940
H 0.5575920 2.3258519 0.9246380
tools/generate-unit-test-expect/IRC/C2/C2-51.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2034180 0.2623560 -1.6042730
C -1.2660180 0.3716890 1.4140500
C 0.0155080 0.4071770 1.7635580
C 1.6032060 -0.5695600 -0.7511120
C 0.6278050 -1.3847800 -1.1568650
C -0.7212830 -0.9816790 -1.5858099
H -2.2212291 0.4680080 -1.9238120
H -1.7853110 1.2579690 1.0519789
H 2.5687561 -0.9579110 -0.4386370
H 0.8210690 -2.4570341 -1.1664211
H -1.3775400 -1.7944220 -1.8951970
H 0.4899480 -0.5047770 2.1243501
H -1.8493201 -0.5431770 1.4670380
H 1.4831910 0.5105700 -0.7305260
H -0.6041770 1.1202540 -1.3095090
C 0.8747040 1.6419179 1.7239730
H 0.8523550 2.1681421 2.6865201
H 1.9219120 1.3984660 1.5157800
H 0.5281740 2.3452950 0.9577110
tools/generate-unit-test-expect/IRC/C2/C2-52.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2013340 0.2589510 -1.6171710
C -1.2677100 0.3755700 1.4274110
C 0.0131210 0.4132210 1.7792590
C 1.6046470 -0.5728030 -0.7609390
C 0.6278340 -1.3886909 -1.1615520
C -0.7200140 -0.9852680 -1.5951340
H -2.2173290 0.4647130 -1.9423320
H -1.7850510 1.2590350 1.0558990
H 2.5693150 -0.9607930 -0.4453700
H 0.8189290 -2.4613690 -1.1644510
H -1.3751791 -1.7979900 -1.9068880
H 0.4863670 -0.4958100 2.1493080
H -1.8518360 -0.5383930 1.4872390
H 1.4861341 0.5077020 -0.7472650
H -0.6035080 1.1166780 -1.3189130
C 0.8737340 1.6459030 1.7312959
H 0.8908860 2.1522720 2.7045970
H 1.9115720 1.4034110 1.4789450
H 0.5002320 2.3647490 0.9926930
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