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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/IRC02-93.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-93.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-94.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-95.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-96.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-97.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-98.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-99.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-01.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-02.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-03.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-04.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-05.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-06.xyz
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comment:c
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comment:c
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-09.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC03/IRC03-11.xyz
0 → 100644
View file @
74a81f21
18
comment:c
C -1.0358810 0.6520630 -0.5252380
C -1.0351700 0.6415350 1.3387380
C 0.3952410 0.6405270 1.8420970
C 1.5417531 0.6594310 0.3978050
C 1.1270930 -0.4113190 -0.5239910
C -0.1377590 -0.4366800 -0.9716340
H -2.0617421 0.5662520 -0.8975600
H -1.5974960 1.5375010 1.6169310
H 0.6538390 1.5349760 2.4168320
H 2.5725200 0.5657430 0.7498920
H 1.7366630 -1.3036309 -0.6438920
H 0.6594880 -0.2517590 2.4153261
H -1.6036580 -0.2488110 1.6212209
H 1.3877209 1.6702369 0.0054990
H -0.6528570 1.6546440 -0.7384650
N -0.6400970 -1.6599350 -1.5459991
H -1.5123310 -1.9094520 -1.0847440
H -0.8729810 -1.5356621 -2.5283201
tools/generate-unit-test-expect/IRC/IRC03/IRC03-12.xyz
0 → 100644
View file @
74a81f21
18
comment:c
C -1.0372580 0.6523190 -0.5057240
C -1.0337720 0.6417180 1.3178650
C 0.4066550 0.6407940 1.8244801
C 1.5312060 0.6607150 0.4132330
C 1.1258680 -0.4122210 -0.5219120
C -0.1371870 -0.4392630 -0.9672900
H -2.0616269 0.5644480 -0.8831440
H -1.5931140 1.5343010 1.6151750
H 0.6510320 1.5315731 2.4123700
H 2.5639250 0.5653780 0.7605920
H 1.7437299 -1.2973530 -0.6521210
H 0.6578920 -0.2499370 2.4073770
H -1.5982260 -0.2467500 1.6168801
H 1.3927530 1.6684560 0.0049070
H -0.6561820 1.6514760 -0.7420650
N -0.6405480 -1.6587600 -1.5478920
H -1.5121779 -1.9089240 -1.0858010
H -0.8753670 -1.5311520 -2.5293651
tools/generate-unit-test-expect/IRC/IRC03/IRC03-13.xyz
0 → 100644
View file @
74a81f21
18
comment:c
C -1.0386130 0.6522280 -0.4863280
C -1.0318130 0.6419480 1.2969910
C 0.4174900 0.6411110 1.8066109
C 1.5208650 0.6617890 0.4283470
C 1.1247900 -0.4128880 -0.5193270
C -0.1370060 -0.4417820 -0.9624390
H -2.0618820 0.5622340 -0.8674970
H -1.5882860 1.5312090 1.6114720
H 0.6490970 1.5282741 2.4061480
H 2.5549450 0.5647470 0.7724220
H 1.7511970 -1.2903330 -0.6603380
H 0.6569290 -0.2483790 2.3975229
H -1.5920900 -0.2449190 1.6106859
H 1.3970020 1.6665241 0.0059000
H -0.6598960 1.6479390 -0.7439550
N -0.6410530 -1.6574180 -1.5499070
H -1.5120590 -1.9087600 -1.0872420
H -0.8776890 -1.5259590 -2.5304670
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