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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/C1/C1-42.xyz
tools/generate-unit-test-expect/IRC/C1/C1-42.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-45.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-46.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-47.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-48.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-49.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-50.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-51.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-52.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-53.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-54.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-55.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-57.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-42.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C1/C1-45.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C1/C1-58.xyz
0 → 100644
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74a81f21
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comment:c
C -0.7570200 -0.2833310 -1.7359750
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C 0.4347630 -0.8801600 -1.6871240
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H -1.6496900 -0.8272630 -2.0324759
tools/generate-unit-test-expect/IRC/C1/C1-59.xyz
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74a81f21
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comment:c
C -0.7527180 -0.2834860 -1.7464330
C -1.0325830 -0.3106370 1.6303720
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C 0.1925460 -0.0256390 2.0598440
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H 0.4738150 0.9867820 2.3470290
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H -1.8020990 1.7002161 1.7251040
H -2.5435460 0.6884220 0.4672910
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H -1.6495340 -0.8320490 -2.0212650
tools/generate-unit-test-expect/IRC/C1/C1-60.xyz
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74a81f21
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comment:c
C -0.7488010 -0.2838230 -1.7571260
C -1.0349270 -0.3089540 1.6347300
C 1.7099210 -0.2372450 -1.3191850
C 0.4370570 -0.8885070 -1.6750110
H 2.6134419 -0.7626840 -1.6279130
H 0.4958360 -1.9546810 -1.8936710
H -1.2675329 -1.3337430 1.3441859
H -0.8607140 0.7851960 -1.5881300
C 1.8328871 0.9110890 -0.6518420
H 2.8087699 1.3391310 -0.4402080
H 0.9668170 1.4557869 -0.2846050
C 0.1868510 -0.0257100 2.0747881
H 0.9603990 -0.7850660 2.1466701
H 0.4643140 0.9845700 2.3730221
C -2.1475830 0.6879150 1.4937460
H -1.8111720 1.6982540 1.7499480
H -2.5314181 0.7041000 0.4661520
H -2.9923120 0.4344320 2.1460950
H -1.6494530 -0.8360370 -2.0115170
tools/generate-unit-test-expect/IRC/C1/C1-61.xyz
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comment:c
C -0.7450190 -0.2844710 -1.7673820
C -1.0368450 -0.3072340 1.6388040
C 1.7124881 -0.2325680 -1.3356240
C 0.4379660 -0.8921950 -1.6691051
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H 0.4932100 -1.9643151 -1.8580670
H -1.2650959 -1.3295521 1.3363620
H -0.8494800 0.7898980 -1.6306590
C 1.8362260 0.9082590 -0.6558090
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H 0.9712560 1.4329970 -0.2580970
C 0.1810410 -0.0259520 2.0908101
H 0.9554770 -0.7845910 2.1610670
H 0.4540910 0.9818630 2.4012220
C -2.1501091 0.6888500 1.4978141
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H -2.5182290 0.7205860 0.4647860
H -3.0038371 0.4225930 2.1331079
H -1.6494260 -0.8391010 -2.0026510
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