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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/IRC02/IRC02-53.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-53.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-54.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-55.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-56.xyz
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comment:c
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-58.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-59.xyz
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comment:c
C 0.0283290 0.9758310 0.4418770
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-60.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-61.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-62.xyz
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comment:c
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-64.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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comment:c
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H -2.2177229 -1.7543430 0.4204370
H 0.5195950 -3.0369539 0.4107930
H 1.7809070 -1.6649320 -1.1223780
H -1.5146270 -1.6974750 -1.2829260
H -1.5172451 0.7806530 -1.2050550
H -0.0078560 -1.5602040 1.3761390
H 0.0230160 0.6168460 1.3672280
H 1.7508150 0.7721580 -1.1640100
O 0.3488380 2.3644531 0.2892380
H -0.1889520 2.7276559 1.0009720
tools/generate-unit-test-expect/IRC/IRC02/IRC02-71.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.5229950 1.0326630 0.4929410
C -1.8668940 0.1764070 -0.3709350
C -1.8652520 -1.1522700 -0.4114550
C 0.5480200 -1.9618770 0.5269720
C 1.2425450 -1.1808940 -0.3108570
C 1.2479540 0.2757930 -0.3396610
H -2.2464700 0.7195550 0.4928600
H -2.2369709 -1.7549371 0.4137720
H 0.5513430 -3.0429950 0.4208080
H 1.7949140 -1.6635410 -1.1163770
H -1.5269620 -1.6964610 -1.2871150
H -1.5308980 0.7811410 -1.2073470
H -0.0031930 -1.5682940 1.3753740
H 0.0311400 0.6192290 1.3699790
H 1.7477260 0.7714420 -1.1687810
O 0.3542130 2.3668001 0.2906860
H -0.1705520 2.7323370 1.0108891
tools/generate-unit-test-expect/IRC/IRC02/IRC02-72.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.5304860 1.0349910 0.4952600
C -1.8879679 0.1761610 -0.3763210
C -1.8857549 -1.1520970 -0.4180300
C 0.5650240 -1.9669150 0.5325920
C 1.2505150 -1.1814160 -0.3079110
C 1.2484380 0.2765260 -0.3411940
H -2.2676721 0.7188070 0.4878010
H -2.2570200 -1.7556590 0.4068670
H 0.5832910 -3.0483291 0.4311610
H 1.8107110 -1.6619680 -1.1093240
H -1.5394750 -1.6955360 -1.2912120
H -1.5453500 0.7815840 -1.2097020
H 0.0011380 -1.5760421 1.3741090
H 0.0398980 0.6217250 1.3734180
H 1.7442009 0.7708790 -1.1735250
O 0.3601540 2.3690281 0.2922540
H -0.1512030 2.7372789 1.0206600
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