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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/IRC08/IRC08-61.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC08/IRC08-64.xyz
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C 1.7854120 2.0657930 0.4180070
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O -1.3090410 -0.1476360 1.4236940
H -0.8328840 0.6639300 1.1903570
O -1.9512870 -1.9952760 0.3645350
tools/generate-unit-test-expect/IRC/IRC08/IRC08-77.xyz
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74a81f21
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comment:c
C 1.7922000 2.0264859 0.5526900
C -1.3976930 1.1527370 -1.1764290
C -1.3327920 -0.1650690 -1.0081400
C 1.8797880 -1.0311490 0.2974810
C 2.3459661 -0.1298720 -0.5679890
C 2.0106759 1.3049760 -0.5489710
H 2.1721151 -2.0756040 0.2400840
H 3.0070629 -0.4573340 -1.3701680
H -1.1793470 -0.8392370 -1.8455000
H -1.2745470 1.6042290 -2.1564789
H 1.1810640 -0.7648120 1.0877171
H 1.9031330 1.5931360 1.5451180
H 1.9555910 1.7971970 -1.5205690
H 1.5393370 3.0819981 0.4984540
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C -1.5521500 -0.8587060 0.2962670
O -1.2901990 -0.1416650 1.4164619
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O -1.9545580 -1.9894609 0.3707650
tools/generate-unit-test-expect/IRC/IRC08/IRC08-78.xyz
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74a81f21
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comment:c
C 1.7891240 2.0212531 0.5651670
C -1.4011220 1.1495100 -1.1868820
C -1.3388170 -0.1679300 -1.0146570
C 1.8873310 -1.0357040 0.2986250
C 2.3402951 -0.1291210 -0.5682950
C 1.9970620 1.3037800 -0.5412650
H 2.1850901 -2.0782640 0.2348830
H 2.9955399 -0.4501400 -1.3778490
H -1.1966290 -0.8456920 -1.8511209
H -1.2867240 1.5972641 -2.1697299
H 1.1940110 -0.7760540 1.0958060
H 1.9154299 1.5859480 1.5548720
H 1.9264600 1.7980640 -1.5108300
H 1.5301290 3.0755970 0.5170660
H -1.5961649 1.8406820 -0.3688550
C -1.5486161 -0.8555820 0.2945260
O -1.2711860 -0.1356680 1.4090509
H -0.7810170 0.6633510 1.1603390
O -1.9575340 -1.9834670 0.3771440
tools/generate-unit-test-expect/IRC/IRC08/IRC08-79.xyz
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74a81f21
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comment:c
C 1.7853830 2.0158191 0.5774320
C -1.4043850 1.1463920 -1.1972680
C -1.3447790 -0.1706630 -1.0210490
C 1.8945880 -1.0403740 0.2995440
C 2.3347530 -0.1284860 -0.5683830
C 1.9834450 1.3023430 -0.5334940
H 2.1979561 -2.0809300 0.2296560
H 2.9846890 -0.4429550 -1.3847630
H -1.2140110 -0.8520000 -1.8564889
H -1.2988290 1.5903900 -2.1828320
H 1.2059990 -0.7874980 1.1029789
H 1.9264580 1.5786650 1.5642910
H 1.8978519 1.7985680 -1.5008790
H 1.5201941 3.0689030 0.5353800
H -1.5882090 1.8407520 -0.3793870
C -1.5449100 -0.8523100 0.2928190
O -1.2519730 -0.1296600 1.4014920
H -0.7555330 0.6632590 1.1450289
O -1.9602669 -1.9772410 0.3836470
tools/generate-unit-test-expect/IRC/IRC08/IRC08-80.xyz
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74a81f21
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comment:c
C 1.7811490 2.0102170 0.5895780
C -1.4076490 1.1433250 -1.2077650
C -1.3506370 -0.1732940 -1.0273390
C 1.9015760 -1.0451630 0.3002590
C 2.3293619 -0.1279460 -0.5682250
C 1.9698530 1.3006901 -0.5256090
H 2.2107739 -2.0835950 0.2244090
H 2.9745770 -0.4357290 -1.3908830
H -1.2311950 -0.8582330 -1.8615460
H -1.3109500 1.5834460 -2.1959980
H 1.2170500 -0.7991850 1.1092960
H 1.9364820 1.5712950 1.5734730
H 1.8697420 1.7987421 -1.4906830
H 1.5097740 3.0619709 0.5535180
H -1.5804050 1.8409510 -0.3902930
C -1.5410550 -0.8488840 0.2911420
O -1.2327000 -0.1236170 1.3937920
H -0.7307800 0.6635340 1.1295691
O -1.9626890 -1.9708101 0.3902820
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