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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/IRC08/IRC08-41.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC08/IRC08-48.xyz
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comment:c
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C -1.5628670 -0.8875010 0.3383320
O -1.5984200 -0.2237000 1.5194950
H -1.2676840 0.6770310 1.3991110
O -1.8292960 -2.0595660 0.2935790
tools/generate-unit-test-expect/IRC/IRC08/IRC08-57.xyz
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74a81f21
19
comment:c
C 1.6743480 2.0770731 0.3034850
C -1.2291160 1.2199290 -0.9858250
C -1.1917200 -0.1053430 -0.8790490
C 1.7253480 -0.9803390 0.2603170
C 2.3219111 -0.1657380 -0.6127190
C 2.2550280 1.3061310 -0.6185500
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H -0.9056210 -0.7298860 -1.7195390
H -0.9544900 1.7177660 -1.9104890
H 1.1186690 -0.6127690 1.0856420
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H 2.7276261 1.7923610 -1.4713840
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O -1.5890950 -0.2220940 1.5170330
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O -1.8326139 -2.0596180 0.2956630
tools/generate-unit-test-expect/IRC/IRC08/IRC08-58.xyz
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74a81f21
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comment:c
C 1.6876860 2.0766430 0.3131870
C -1.2499371 1.2183710 -0.9937260
C -1.2048190 -0.1065220 -0.8852070
C 1.7305130 -0.9807490 0.2614430
C 2.3325281 -0.1650430 -0.6067060
C 2.2539361 1.3063360 -0.6182310
H 1.8408730 -2.0587339 0.1920750
H 2.9353969 -0.6072250 -1.3988260
H -0.9213010 -0.7312490 -1.7264930
H -0.9845040 1.7162890 -1.9210700
H 1.1076150 -0.6144660 1.0751390
H 1.2503680 1.6598710 1.2191120
H 2.7053781 1.7922020 -1.4826820
H 1.6707799 3.1585159 0.2183730
H -1.5740490 1.8747960 -0.1869410
C -1.5676880 -0.8875320 0.3345900
O -1.5785720 -0.2202300 1.5143420
H -1.2394140 0.6763250 1.3853630
O -1.8369451 -2.0591249 0.2976270
tools/generate-unit-test-expect/IRC/IRC08/IRC08-59.xyz
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74a81f21
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comment:c
C 1.7001400 2.0759850 0.3233440
C -1.2678450 1.2165170 -1.0013640
C -1.2159671 -0.1079810 -0.8911290
C 1.7343930 -0.9813080 0.2619820
C 2.3433321 -0.1640760 -0.5997860
C 2.2492671 1.3063600 -0.6187760
H 1.8583180 -2.0583861 0.2018210
H 2.9638100 -0.6035150 -1.3797790
H -0.9350770 -0.7331230 -1.7330370
H -1.0106879 1.7143140 -1.9311399
H 1.0911120 -0.6167920 1.0604110
H 1.2943600 1.6595930 1.2440460
H 2.6740029 1.7914540 -1.4971460
H 1.6673180 3.1569309 0.2221690
H -1.5902780 1.8720469 -0.1932260
C -1.5692821 -0.8873080 0.3325920
O -1.5673960 -0.2181790 1.5114630
H -1.2226900 0.6757280 1.3781800
O -1.8419240 -2.0581801 0.2994810
tools/generate-unit-test-expect/IRC/IRC08/IRC08-60.xyz
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74a81f21
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comment:c
C 1.7120210 2.0751679 0.3336710
C -1.2831070 1.2143840 -1.0087650
C -1.2256870 -0.1097270 -0.8968050
C 1.7381459 -0.9818030 0.2623410
C 2.3542020 -0.1627240 -0.5924540
C 2.2417901 1.3062660 -0.6200050
H 1.8769439 -2.0576370 0.2130330
H 2.9938610 -0.5985580 -1.3589129
H -0.9474910 -0.7355610 -1.7391380
H -1.0332900 1.7117990 -1.9407780
H 1.0736510 -0.6192310 1.0439380
H 1.3422170 1.6592410 1.2696249
H 2.6354120 1.7901080 -1.5135250
H 1.6603520 3.1547639 0.2259690
H -1.6036230 1.8693579 -0.1994620
C -1.5707740 -0.8870100 0.3305830
O -1.5563000 -0.2161100 1.5084600
H -1.2059280 0.6750450 1.3709860
O -1.8475530 -2.0569601 0.3012430
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