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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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tools/generate-unit-test-expect/IRC/IRC05/IRC05-47.xyz
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comment:c
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H 1.0555890 -2.1826501 -0.0223870
H 2.5317731 -0.7745000 -1.4145590
H -0.9661830 -0.8775520 -1.4503520
H -0.7889580 1.5510540 -1.5714810
H 0.7973570 -0.8019370 1.1401380
H 0.6635200 1.3169440 1.1948030
H 2.3961020 1.6536310 -1.3183870
H 0.8152160 2.7914340 0.1619340
H -1.5019240 1.6773610 0.0865110
C -1.7058769 -0.9045950 0.5521010
N -2.2389500 -1.3912489 1.4615170
tools/generate-unit-test-expect/IRC/IRC06/IRC06-06.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.8157990 1.6962390 0.1821450
C -0.8130480 1.1318480 -0.5628090
C -0.9438560 -0.3215150 -0.5171700
C 1.0533530 -1.1013540 0.1306310
C 1.9358840 -0.3027460 -0.6356760
C 1.8506590 1.0599940 -0.5872100
H 1.0434610 -2.1783359 -0.0259750
H 2.5413661 -0.7751840 -1.4068440
H -0.9788300 -0.8719070 -1.4523070
H -0.7913240 1.5487560 -1.5689330
H 0.8100800 -0.8061560 1.1473440
H 0.6712650 1.3220350 1.1974260
H 2.4051230 1.6547370 -1.3106670
H 0.8086610 2.7869620 0.1593270
H -1.5093319 1.6717960 0.0800050
C -1.7052751 -0.9050250 0.5521710
N -2.2396359 -1.3908420 1.4611460
tools/generate-unit-test-expect/IRC/IRC06/IRC06-07.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.7965710 1.6909940 0.1752630
C -0.7947390 1.1388251 -0.5543900
C -0.9257770 -0.3289290 -0.5109430
C 1.0352380 -1.0963110 0.1263450
C 1.9365680 -0.2991600 -0.6376200
C 1.8509830 1.0570980 -0.5896070
H 1.0306840 -2.1737771 -0.0299740
H 2.5517280 -0.7762370 -1.3981060
H -0.9900550 -0.8658590 -1.4532861
H -0.7918050 1.5461760 -1.5657790
H 0.8223130 -0.8107130 1.1534330
H 0.6777530 1.3271440 1.1988590
H 2.4146130 1.6562860 -1.3021080
H 0.8015870 2.7824831 0.1561830
H -1.5152490 1.6659020 0.0738910
C -1.7045389 -0.9054710 0.5523670
N -2.2403910 -1.3904090 1.4607280
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