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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
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-33.xyz
tools/generate-unit-test-expect/IRC/IRC02/IRC02-33.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-33.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-34.xyz
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-35.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-36.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-37.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-38.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-39.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-40.xyz
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comment:c
C 0.0629040 0.9284540 0.4179470
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-41.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-42.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-43.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-44.xyz
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comment:c
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-46.xyz
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comment:c
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tools/generate-unit-test-expect/IRC/IRC02/IRC02-50.xyz
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H -1.4303000 -1.2079070 1.2962930
H -0.1858910 -2.4731209 -1.1356130
H 2.1190109 -1.6175790 -0.6380390
H -2.1731830 -1.6217140 -0.2381090
H -1.1446280 0.4292050 -1.2835680
H 0.1504690 -2.7480190 0.5560620
H -0.0327070 0.8812870 1.5181240
H 2.1731999 0.7707980 -0.1461990
O 0.2104590 2.3111780 0.0453920
H -0.5523920 2.7991650 0.3793370
tools/generate-unit-test-expect/IRC/IRC02/IRC02-51.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.0375040 0.9555620 0.4185090
C -1.2094730 0.3162070 -0.1896560
C -1.2829670 -1.1567010 0.2175170
C -0.0304340 -1.9506990 -0.2005290
C 1.2158591 -1.1081750 -0.2997790
C 1.2556070 0.1942660 -0.0287730
H -2.1121919 0.8453650 0.1450070
H -1.3993800 -1.2075170 1.3083520
H -0.1958260 -2.4363351 -1.1724499
H 2.1231551 -1.6181190 -0.6215190
H -2.1777890 -1.6235681 -0.2085240
H -1.1474960 0.4234360 -1.2796150
H 0.1417330 -2.7711890 0.5088100
H -0.0379470 0.8952220 1.5198770
H 2.1774790 0.7653900 -0.1152880
O 0.2108340 2.3101449 0.0339350
H -0.5522700 2.8019781 0.3616410
tools/generate-unit-test-expect/IRC/IRC02/IRC02-52.xyz
0 → 100644
View file @
74a81f21
17
comment:c
C 0.0357070 0.9582210 0.4202370
C -1.2107379 0.3145850 -0.1841570
C -1.2780989 -1.1577851 0.2253730
C -0.0341650 -1.9476520 -0.2199640
C 1.2162440 -1.1085620 -0.2934910
C 1.2558450 0.1922150 -0.0140270
H -2.1138330 0.8427740 0.1509220
H -1.3701890 -1.2090900 1.3186400
H -0.2050740 -2.3993919 -1.2074000
H 2.1270299 -1.6185941 -0.6051320
H -2.1813180 -1.6254120 -0.1817690
H -1.1511630 0.4189390 -1.2746290
H 0.1333100 -2.7921290 0.4616930
H -0.0428100 0.9101140 1.5219890
H 2.1814311 0.7597690 -0.0833170
O 0.2114290 2.3086541 0.0215930
H -0.5518610 2.8046830 0.3425200
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