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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
with
420 additions
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tools/generate-unit-test-expect/IRC/Endo/Endo-27.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-27.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-28.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-28.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-29.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-29.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-30.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-30.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-31.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-31.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-32.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-32.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-33.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-33.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-34.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-34.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-35.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-35.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-36.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-36.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-37.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-37.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-38.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-38.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-39.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-39.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-40.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-40.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-41.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-41.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-42.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-42.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-43.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-43.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-44.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-44.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-45.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-45.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-46.xyz
tools/generate-unit-test-expect/IRC/Endo/Endo-46.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-27.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-28.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-29.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-30.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-31.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-32.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-33.xyz
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comment:c
C -0.5933190 0.9998400 -0.7162980
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tools/generate-unit-test-expect/IRC/Endo/Endo-34.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-35.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-36.xyz
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tools/generate-unit-test-expect/IRC/Endo/Endo-37.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-39.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/Endo/Endo-43.xyz
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74a81f21
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comment:c
C -0.3929520 0.9904360 -0.7696230
C -0.3929090 0.9902410 0.7695700
C 1.1859000 1.0194980 1.3540210
C 1.9749030 -0.0578370 0.6675140
C 1.9750251 -0.0571230 -0.6677420
C 1.1859220 1.0207080 -1.3533700
H 1.5722580 2.0178461 1.1147660
H 2.3849430 -0.8838420 1.2433970
H 2.3852220 -0.8825020 -1.2444130
H 1.5717300 2.0189390 -1.1127250
H 1.1672710 0.9070140 2.4406519
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O -1.0076309 -1.1672291 -0.0001700
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H -0.9739180 1.7820600 1.2498090
tools/generate-unit-test-expect/IRC/Endo/Endo-44.xyz
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74a81f21
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comment:c
C -0.3729080 0.9877160 -0.7717720
C -0.3728490 0.9875120 0.7717410
C 1.1682280 1.0187930 1.3499830
C 1.9714360 -0.0568860 0.6670320
C 1.9715520 -0.0561880 -0.6672660
C 1.1682550 1.0199701 -1.3493620
H 1.5667239 2.0151961 1.1203440
H 2.4032099 -0.8686000 1.2472440
H 2.4034691 -0.8672880 -1.2482320
H 1.5662100 2.0162749 -1.1183430
H 1.1493829 0.9037080 2.4365020
H 1.1501310 0.9061920 -2.4360349
C -0.9205560 -0.3850510 -1.1386390
O -1.1421000 -0.8328840 -2.2237439
C -0.9198370 -0.3853830 1.1384180
O -1.1397870 -0.8335680 2.2237000
O -1.0125980 -1.1649400 -0.0001670
H -0.9645620 1.7784950 -1.2414320
H -0.9644500 1.7781430 1.2417080
tools/generate-unit-test-expect/IRC/Endo/Endo-45.xyz
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74a81f21
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comment:c
C -0.3533790 0.9840480 -0.7727340
C -0.3533010 0.9838350 0.7727300
C 1.1515980 1.0175411 1.3468940
C 1.9674020 -0.0551630 0.6666790
C 1.9675130 -0.0544860 -0.6669200
C 1.1516280 1.0186800 -1.3463089
H 1.5595850 2.0128210 1.1272980
H 2.4233620 -0.8504690 1.2509400
H 2.4236021 -0.8491940 -1.2518970
H 1.5590910 2.0138781 -1.1253550
H 1.1298170 0.8989040 2.4330530
H 1.1305350 0.9013210 -2.4326241
C -0.9143900 -0.3855080 -1.1384701
O -1.1429460 -0.8319060 -2.2226641
C -0.9136820 -0.3858560 1.1382540
O -1.1406640 -0.8326180 2.2226269
O -1.0189810 -1.1621840 -0.0001640
H -0.9536170 1.7744490 -1.2324960
H -0.9534940 1.7740800 1.2328110
tools/generate-unit-test-expect/IRC/Endo/Endo-46.xyz
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74a81f21
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comment:c
C -0.3350950 0.9789470 -0.7721070
C -0.3350000 0.9787230 0.7721320
C 1.1369700 1.0155470 1.3457320
C 1.9629750 -0.0521520 0.6664450
C 1.9630769 -0.0515040 -0.6666960
C 1.1370000 1.0166380 -1.3451910
H 1.5513459 2.0109539 1.1374260
H 2.4465499 -0.8284000 1.2538830
H 2.4467680 -0.8271780 -1.2547990
H 1.5508831 2.0119791 -1.1355780
H 1.1086260 0.8912390 2.4310999
H 1.1092930 0.8935580 -2.4307189
C -0.9070360 -0.3863510 -1.1379950
O -1.1436970 -0.8303220 -2.2213221
C -0.9063410 -0.3867220 1.1377881
O -1.1414590 -0.8310740 2.2212930
O -1.0279500 -1.1587900 -0.0001580
H -0.9422690 1.7695889 -1.2223510
H -0.9421320 1.7692000 1.2227150
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