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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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Showing
20 changed files
with
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tools/generate-unit-test-expect/IRC/C1/C1-02.xyz
tools/generate-unit-test-expect/IRC/C1/C1-02.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-03.xyz
tools/generate-unit-test-expect/IRC/C1/C1-03.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-04.xyz
tools/generate-unit-test-expect/IRC/C1/C1-04.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-05.xyz
tools/generate-unit-test-expect/IRC/C1/C1-05.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-06.xyz
tools/generate-unit-test-expect/IRC/C1/C1-06.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-07.xyz
tools/generate-unit-test-expect/IRC/C1/C1-07.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-08.xyz
tools/generate-unit-test-expect/IRC/C1/C1-08.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-09.xyz
tools/generate-unit-test-expect/IRC/C1/C1-09.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-10.xyz
tools/generate-unit-test-expect/IRC/C1/C1-10.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-11.xyz
tools/generate-unit-test-expect/IRC/C1/C1-11.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-12.xyz
tools/generate-unit-test-expect/IRC/C1/C1-12.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-13.xyz
tools/generate-unit-test-expect/IRC/C1/C1-13.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-14.xyz
tools/generate-unit-test-expect/IRC/C1/C1-14.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-15.xyz
tools/generate-unit-test-expect/IRC/C1/C1-15.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-16.xyz
tools/generate-unit-test-expect/IRC/C1/C1-16.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-17.xyz
tools/generate-unit-test-expect/IRC/C1/C1-17.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-18.xyz
tools/generate-unit-test-expect/IRC/C1/C1-18.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-19.xyz
tools/generate-unit-test-expect/IRC/C1/C1-19.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-20.xyz
tools/generate-unit-test-expect/IRC/C1/C1-20.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-21.xyz
tools/generate-unit-test-expect/IRC/C1/C1-21.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-02.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-03.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-04.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C1/C1-05.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/C1/C1-06.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-07.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-08.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-09.xyz
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tools/generate-unit-test-expect/IRC/C1/C1-10.xyz
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comment:c
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C -0.8476330 -0.2686090 0.7356970
C 1.5443640 -0.3178980 -1.0456810
C 0.4105480 -0.8303470 -1.5251859
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H 0.3957930 -1.6657799 -2.2226789
H -1.0387440 -1.2998540 1.0572439
H -0.9899300 0.7707440 -1.2447170
C 1.4173710 0.7313570 0.0295990
H 2.3966000 1.0784190 0.3752920
H 0.8974540 1.6146131 -0.3700120
C 0.5650910 0.1766230 1.2305540
H 1.1059850 -0.6624040 1.6831580
H 0.4792830 0.9525250 2.0027280
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H -1.7402840 1.6908320 1.1216540
H -2.9188001 0.4292770 0.7375520
H -2.1736619 0.4837780 2.3438060
H -1.7536840 -0.8145780 -1.3028060
tools/generate-unit-test-expect/IRC/C1/C1-19.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8705830 -0.2809910 -0.9168830
C -0.8458410 -0.2658210 0.7135540
C 1.5431770 -0.3179710 -1.0422800
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H -1.0337720 -1.2959470 1.0411490
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C 1.4180940 0.7293020 0.0362590
H 2.3975179 1.0695831 0.3877770
H 0.9074430 1.6166160 -0.3671240
C 0.5634960 0.1785070 1.2193360
H 1.0986910 -0.6633380 1.6734340
H 0.4705570 0.9500170 1.9949070
C -1.9790460 0.6288140 1.2670140
H -1.7414360 1.6899930 1.1176530
H -2.9225881 0.4265270 0.7459180
H -2.1483920 0.4730050 2.3388529
H -1.7543780 -0.8211500 -1.2740600
tools/generate-unit-test-expect/IRC/C1/C1-20.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8730970 -0.2823190 -0.8971760
C -0.8437310 -0.2631940 0.6941180
C 1.5416760 -0.3172400 -1.0387450
C 0.4023600 -0.8276320 -1.5045789
H 2.5203919 -0.6679200 -1.3597000
H 0.3730850 -1.6262380 -2.2430489
H -1.0284220 -1.2927500 1.0255980
H -1.0075310 0.7581240 -1.2339200
C 1.4215020 0.7277720 0.0424550
H 2.4013281 1.0574580 0.4024980
H 0.9229530 1.6209990 -0.3637840
C 0.5600780 0.1800710 1.2080441
H 1.0892839 -0.6646340 1.6636690
H 0.4599490 0.9474050 1.9866430
C -1.9726740 0.6251540 1.2583030
H -1.7421319 1.6880350 1.1095231
H -2.9252040 0.4203330 0.7547300
H -2.1197860 0.4637110 2.3324270
H -1.7556990 -0.8299300 -1.2456670
tools/generate-unit-test-expect/IRC/C1/C1-21.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8783530 -0.2844530 -0.8833570
C -0.8415320 -0.2617270 0.6799910
C 1.5393130 -0.3147240 -1.0355470
C 0.3959740 -0.8250320 -1.4907660
H 2.5141721 -0.6478550 -1.3852479
H 0.3607880 -1.6046391 -2.2487659
H -1.0224910 -1.2910990 1.0141380
H -1.0224560 0.7512300 -1.2314370
C 1.4293760 0.7267500 0.0489100
H 2.4106910 1.0376860 0.4211590
H 0.9496950 1.6302420 -0.3580150
C 0.5552680 0.1819200 1.1973100
H 1.0785580 -0.6651020 1.6552180
H 0.4480870 0.9456600 1.9782979
C -1.9649889 0.6205200 1.2479910
H -1.7431470 1.6841550 1.0913860
H -2.9256740 0.4070890 0.7639150
H -2.0892119 0.4619120 2.3252981
H -1.7582010 -0.8423230 -1.2221290
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