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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/IRC03/IRC03-34.xyz
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-34.xyz
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-35.xyz
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-37.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-40.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-41.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-43.xyz
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H 2.7331059 0.5477950 0.5681170
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H -1.6203980 -0.2757190 1.5653340
H 1.3119119 1.6303090 0.1225960
H -0.6689700 1.6110560 -0.5397250
N -0.6437130 -1.6767900 -1.5220190
H -1.5771250 -1.8700510 -1.1713001
H -0.7184430 -1.6479150 -2.5349860
tools/generate-unit-test-expect/IRC/IRC03/IRC03-51.xyz
0 → 100644
View file @
74a81f21
18
comment:c
C -1.0195169 0.6432010 -0.8849230
C -1.0740180 0.6476810 1.7300800
C 0.1821810 0.6470900 2.1710949
C 1.7627910 0.6393660 0.0962050
C 1.1836090 -0.3922570 -0.5288160
C -0.1914160 -0.4008810 -1.0271519
H -2.0648620 0.5808060 -1.1788620
H -1.6300130 1.5693630 1.5786170
H 0.7107610 1.5695210 2.3990149
H 2.7471440 0.5462530 0.5468110
H 1.6872350 -1.3558060 -0.5692680
H 0.7094590 -0.2752600 2.3907480
H -1.6235620 -0.2753130 1.5747629
H 1.3195140 1.6289490 0.1193020
H -0.6731170 1.6090070 -0.5410130
N -0.6441900 -1.6782980 -1.5203420
H -1.5889540 -1.8568990 -1.1934880
H -0.6882220 -1.6657500 -2.5354760
tools/generate-unit-test-expect/IRC/IRC03/IRC03-52.xyz
0 → 100644
View file @
74a81f21
18
comment:c
C -1.0194340 0.6445060 -0.8998530
C -1.0801240 0.6484750 1.7488390
C 0.1754810 0.6479740 2.1887829
C 1.7731280 0.6392920 0.0821770
C 1.1853220 -0.3928390 -0.5322340
C -0.1923900 -0.4010390 -1.0304780
H -2.0621450 0.5826920 -1.2030170
H -1.6351160 1.5702090 1.5932730
H 0.7060970 1.5704960 2.4120729
H 2.7606671 0.5443980 0.5253770
H 1.6872660 -1.3573110 -0.5737680
H 0.7061840 -0.2746300 2.3996201
H -1.6270090 -0.2747840 1.5851769
H 1.3277940 1.6279150 0.1148550
H -0.6771140 1.6072750 -0.5431520
N -0.6447200 -1.6796840 -1.5183910
H -1.6018950 -1.8415300 -1.2206891
H -0.6523760 -1.6864280 -2.5345500
tools/generate-unit-test-expect/IRC/IRC03/IRC03-53.xyz
0 → 100644
View file @
74a81f21
18
comment:c
C -1.0193050 0.6457340 -0.9137790
C -1.0860950 0.6493090 1.7670550
C 0.1691240 0.6489260 2.2060020
C 1.7827610 0.6390470 0.0684950
C 1.1868830 -0.3934520 -0.5361250
C -0.1932810 -0.4012500 -1.0339320
H -2.0593340 0.5846440 -1.2260550
H -1.6403960 1.5711040 1.6086930
H 0.7011320 1.5715630 2.4259710
H 2.7734001 0.5422790 0.5043020
H 1.6872770 -1.3588030 -0.5784510
H 0.7027550 -0.2738800 2.4091170
H -1.6305881 -0.2741670 1.5961410
H 1.3362820 1.6270900 0.1092640
H -0.6807550 1.6056950 -0.5457030
N -0.6453520 -1.6808470 -1.5161520
H -1.6155680 -1.8238270 -1.2535909
H -0.6104650 -1.7104059 -2.5313489
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