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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/IRC01/IRC01-26.xyz
tools/generate-unit-test-expect/IRC/IRC01/IRC01-26.xyz
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-27.xyz
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-28.xyz
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-30.xyz
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-31.xyz
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-26.xyz
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-27.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-28.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-29.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-30.xyz
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comment:c
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C -2.5580010 -0.8249600 -0.2116030
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-31.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-32.xyz
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comment:c
C 0.5506870 1.3011320 0.9153450
C -2.4912059 0.4962450 -0.2245270
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-33.xyz
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comment:c
C 0.5594900 1.3014081 0.9175060
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C -2.6208079 -0.8282530 -0.2134830
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-34.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-35.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-36.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-37.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-38.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-39.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-40.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC01/IRC01-41.xyz
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comment:c
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comment:c
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H 0.6151260 2.3973391 0.8149010
H -3.2645040 1.1134800 0.3782770
H -3.6508629 -1.3264260 0.2406300
H 0.5714430 -2.8007569 0.8016860
H 2.0889809 -1.3874060 -0.4938890
H -2.1544831 -1.4968179 -0.8369940
H -1.7680830 0.9335690 -0.6957860
H -0.4090690 -1.3108881 1.3105839
H 0.2592960 0.9027770 1.8562280
O 1.7654020 0.9790920 -1.1471380
H 1.7473750 1.9451250 -1.1383750
tools/generate-unit-test-expect/IRC/IRC01/IRC01-44.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.6700540 1.3221689 0.9389490
C -2.6200719 0.4547310 -0.1832130
C -2.8340139 -0.8528180 -0.2759980
C 0.4404320 -1.7181720 0.7698640
C 1.2837369 -0.9468880 0.0871430
C 1.2031260 0.5247220 0.0077840
H 0.6252830 2.4013150 0.8119480
H -3.2915211 1.1061150 0.3719920
H -3.6906300 -1.3290480 0.1959690
H 0.5712780 -2.7959840 0.8060640
H 2.1018679 -1.3873340 -0.4800630
H -2.1589749 -1.5001661 -0.8309360
H -1.7592950 0.9254670 -0.6506080
H -0.4137750 -1.3038020 1.2996110
H 0.2728830 0.9090760 1.8579950
O 1.7704790 0.9774360 -1.1497440
H 1.7526881 1.9435090 -1.1438420
tools/generate-unit-test-expect/IRC/IRC01/IRC01-45.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.6795190 1.3269390 0.9371230
C -2.6318750 0.4475850 -0.1714150
C -2.8521090 -0.8572190 -0.2858690
C 0.4401270 -1.7130200 0.7692280
C 1.2898630 -0.9447780 0.0910910
C 1.2107800 0.5267370 0.0072100
H 0.6357160 2.4058571 0.8077740
H -3.3184299 1.0982640 0.3658970
H -3.7287250 -1.3315970 0.1497990
H 0.5694670 -2.7908540 0.8099810
H 2.1120801 -1.3876530 -0.4682690
H -2.1621821 -1.5039830 -0.8229970
H -1.7508169 0.9163040 -0.6018010
H -0.4181610 -1.2960060 1.2903700
H 0.2836410 0.9162020 1.8577940
O 1.7774100 0.9756170 -1.1519630
H 1.7602160 1.9417270 -1.1490310
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