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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/IRC06/IRC06-48.xyz
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comment:c
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comment:c
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H -1.9569840 0.6258250 2.1788521
tools/generate-unit-test-expect/IRC/IRC07/IRC07-06.xyz
0 → 100644
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74a81f21
19
comment:c
C 1.3046080 0.9123840 0.0320150
C -0.6655740 0.1893500 -0.6772340
C -0.5752860 -1.2623820 -0.7294500
C 1.0403390 -1.8772910 0.0277730
C 2.0990610 -1.2413050 -0.7075610
C 2.1978979 0.1209090 -0.7317290
H 1.0174550 -2.9672179 -0.0166060
H 2.6638391 -1.8299249 -1.4282210
H -0.5634630 -1.6794220 -1.7361170
H -0.6803740 0.7540650 -1.6036150
H 0.8673610 -1.5169210 1.0434639
H 1.0553890 0.5916780 1.0406950
H 2.8204069 0.6022550 -1.4836030
H 1.3043180 1.9923739 -0.1018600
H -1.2786870 -1.7846830 -0.0807820
C -1.4053420 0.8507580 0.4092200
O -1.8254830 1.9871590 0.3979910
O -1.5029340 0.0725040 1.5231730
H -1.9580131 0.6253830 2.1785071
tools/generate-unit-test-expect/IRC/IRC07/IRC07-07.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.2860440 0.9076000 0.0270150
C -0.6474690 0.1957700 -0.6706200
C -0.5563350 -1.2700760 -0.7208030
C 1.0207270 -1.8714070 0.0204630
C 2.0993831 -1.2383380 -0.7099420
C 2.1985350 0.1173060 -0.7337410
H 1.0100640 -2.9623981 -0.0199370
H 2.6730230 -1.8317260 -1.4194911
H -0.5629180 -1.6766570 -1.7329280
H -0.6884990 0.7498850 -1.6034220
H 0.8749030 -1.5225370 1.0456270
H 1.0670750 0.5963710 1.0465159
H 2.8311291 0.6031390 -1.4741430
H 1.2922090 1.9881170 -0.1060400
H -1.2849380 -1.7787091 -0.0875910
C -1.4042410 0.8514650 0.4100770
O -1.8261880 1.9870040 0.3977580
O -1.5032229 0.0725690 1.5229011
H -1.9592240 0.6247730 2.1782401
tools/generate-unit-test-expect/IRC/IRC07/IRC07-08.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 1.2667921 0.9024980 0.0214930
C -0.6284750 0.2022370 -0.6636520
C -0.5379710 -1.2771010 -0.7122760
C 1.0019211 -1.8657850 0.0132390
C 2.0993431 -1.2358930 -0.7122970
C 2.1988890 0.1141470 -0.7356850
H 1.0020280 -2.9576070 -0.0239880
H 2.6825781 -1.8340230 -1.4098361
H -0.5603490 -1.6736600 -1.7292070
H -0.6948930 0.7454660 -1.6022940
H 0.8810610 -1.5281130 1.0465270
H 1.0777820 0.6013740 1.0509590
H 2.8424349 0.6043810 -1.4635640
H 1.2792350 1.9835300 -0.1109150
H -1.2893580 -1.7726680 -0.0939010
C -1.4029970 0.8522050 0.4111200
O -1.8269240 1.9867690 0.3974730
O -1.5035720 0.0726600 1.5226250
H -1.9607100 0.6239690 2.1780181
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