Skip to content

Commit 0743974

Browse files
harryswift01harryswift01
committed
tests(regression): update all baseline regression results with eigh 
1 parent 05c7ce4 commit 0743974

17 files changed

Lines changed: 78 additions & 78 deletions

File tree

‎tests/regression/baselines/benzaldehyde/default.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 24.88518233240474,
6-
"united_atom:Rovibrational": 27.950376507672583,
7-
"residue:FTmat-Transvibrational": 71.03412922724692,
8-
"residue:FTmat-Rovibrational": 59.44169664956799,
5+
"united_atom:Transvibrational": 24.921822103314035,
6+
"united_atom:Rovibrational": 27.950376507672594,
7+
"residue:FTmat-Transvibrational": 70.97090266225699,
8+
"residue:FTmat-Rovibrational": 59.588669973122094,
99
"united_atom:Conformational": 7.522643899702263,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 59.43920971558428
1212
},
13-
"total": 250.27323833217878
13+
"total": 250.39362486165226
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzaldehyde/rad.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 24.88518233240474,
6-
"united_atom:Rovibrational": 27.950376507672583,
7-
"residue:FTmat-Transvibrational": 71.03412922724692,
8-
"residue:FTmat-Rovibrational": 59.44169664956799,
5+
"united_atom:Transvibrational": 24.921822103314035,
6+
"united_atom:Rovibrational": 27.950376507672594,
7+
"residue:FTmat-Transvibrational": 70.97090266225699,
8+
"residue:FTmat-Rovibrational": 59.588669973122094,
99
"united_atom:Conformational": 7.522643899702263,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 25.502722133228936
1212
},
13-
"total": 216.33675074982344
13+
"total": 216.45713727929692
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/default.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 9.081853431559052,
6-
"united_atom:Rovibrational": 27.534380126250227,
7-
"residue:FTmat-Transvibrational": 72.66211800013413,
8-
"residue:FTmat-Rovibrational": 59.93761874375924,
5+
"united_atom:Transvibrational": 9.070682016770112,
6+
"united_atom:Rovibrational": 27.534380126250213,
7+
"residue:FTmat-Transvibrational": 72.69407639869898,
8+
"residue:FTmat-Rovibrational": 59.84501427492272,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 41.58427729275938
1212
},
13-
"total": 210.800247594462
13+
"total": 210.72843010940142
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/rad.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 9.081853431559052,
6-
"united_atom:Rovibrational": 27.534380126250227,
7-
"residue:FTmat-Transvibrational": 72.66211800013413,
8-
"residue:FTmat-Rovibrational": 59.93761874375924,
5+
"united_atom:Transvibrational": 9.070682016770112,
6+
"united_atom:Rovibrational": 27.534380126250213,
7+
"residue:FTmat-Transvibrational": 72.69407639869898,
8+
"residue:FTmat-Rovibrational": 59.84501427492272,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 12.386543820026672
1212
},
13-
"total": 181.6025141217293
13+
"total": 181.5306966366687
1414
}
1515
}
1616
}

‎tests/regression/baselines/cyclohexane/default.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 11.726471858700231,
6-
"united_atom:Rovibrational": 47.71088602161552,
7-
"residue:FTmat-Transvibrational": 70.3922327806972,
8-
"residue:FTmat-Rovibrational": 63.44920824648768,
5+
"united_atom:Transvibrational": 11.686244565629414,
6+
"united_atom:Rovibrational": 47.71088602161551,
7+
"residue:FTmat-Transvibrational": 70.47299498069259,
8+
"residue:FTmat-Rovibrational": 63.342990839070794,
99
"united_atom:Conformational": 1.288879206695518,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 47.54362774624537
1212
},
13-
"total": 242.11130586044152
13+
"total": 242.04562335994922
1414
}
1515
}
1616
}

‎tests/regression/baselines/cyclohexane/rad.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 11.726471858700231,
6-
"united_atom:Rovibrational": 47.71088602161552,
7-
"residue:FTmat-Transvibrational": 70.3922327806972,
8-
"residue:FTmat-Rovibrational": 63.44920824648768,
5+
"united_atom:Transvibrational": 11.686244565629414,
6+
"united_atom:Rovibrational": 47.71088602161551,
7+
"residue:FTmat-Transvibrational": 70.47299498069259,
8+
"residue:FTmat-Rovibrational": 63.342990839070794,
99
"united_atom:Conformational": 1.288879206695518,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 14.049324060636614
1212
},
13-
"total": 208.61700217483278
13+
"total": 208.55131967434048
1414
}
1515
}
1616
}

‎tests/regression/baselines/dna/default.json‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -3,30 +3,30 @@
33
"0": {
44
"components": {
55
"united_atom:Transvibrational": 0.0,
6-
"united_atom:Rovibrational": 0.002160679012128457,
6+
"united_atom:Rovibrational": 0.0021606790121284584,
77
"residue:Transvibrational": 0.0,
8-
"residue:Rovibrational": 3.376800684085249,
9-
"polymer:FTmat-Transvibrational": 12.341104347192612,
8+
"residue:Rovibrational": 3.376800684085247,
9+
"polymer:FTmat-Transvibrational": 12.341104347192614,
1010
"polymer:FTmat-Rovibrational": 0.0,
1111
"united_atom:Conformational": 0.0,
1212
"residue:Conformational": 0.0,
1313
"polymer:Orientational": 4.758905336627712
1414
},
15-
"total": 20.478971046917703
15+
"total": 20.4789710469177
1616
},
1717
"1": {
1818
"components": {
1919
"united_atom:Transvibrational": 0.0,
20-
"united_atom:Rovibrational": 0.01846427765949586,
20+
"united_atom:Rovibrational": 0.01846427765949588,
2121
"residue:Transvibrational": 0.0,
22-
"residue:Rovibrational": 2.3863201082544565,
23-
"polymer:FTmat-Transvibrational": 11.11037253388596,
22+
"residue:Rovibrational": 2.386320108254459,
23+
"polymer:FTmat-Transvibrational": 11.110372533885974,
2424
"polymer:FTmat-Rovibrational": 0.0,
2525
"united_atom:Conformational": 0.0,
2626
"residue:Conformational": 0.0,
2727
"polymer:Orientational": 4.758905336627712
2828
},
29-
"total": 18.274062256427623
29+
"total": 18.27406225642764
3030
}
3131
}
3232
}

‎tests/regression/baselines/ethyl-acetate/default.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 19.703248485425714,
6-
"united_atom:Rovibrational": 49.35007067210558,
7-
"residue:FTmat-Transvibrational": 67.91350627765567,
8-
"residue:FTmat-Rovibrational": 60.042233035077246,
5+
"united_atom:Transvibrational": 19.80599222598891,
6+
"united_atom:Rovibrational": 49.35007067210563,
7+
"residue:FTmat-Transvibrational": 68.04837872217398,
8+
"residue:FTmat-Rovibrational": 59.99054731669011,
99
"united_atom:Conformational": 8.175537881068413,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 65.33877737416202
1212
},
13-
"total": 270.52337372549465
13+
"total": 270.70930419218905
1414
}
1515
}
1616
}

‎tests/regression/baselines/ethyl-acetate/rad.json‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2,15 +2,15 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 19.703248485425714,
6-
"united_atom:Rovibrational": 49.35007067210558,
7-
"residue:FTmat-Transvibrational": 67.91350627765567,
8-
"residue:FTmat-Rovibrational": 60.042233035077246,
5+
"united_atom:Transvibrational": 19.80599222598891,
6+
"united_atom:Rovibrational": 49.35007067210563,
7+
"residue:FTmat-Transvibrational": 68.04837872217398,
8+
"residue:FTmat-Rovibrational": 59.99054731669011,
99
"united_atom:Conformational": 8.175537881068413,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 30.739736508673403
1212
},
13-
"total": 235.92433286000602
13+
"total": 236.11026332670048
1414
}
1515
}
1616
}

‎tests/regression/baselines/methane/default.json‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -2,12 +2,12 @@
22
"groups": {
33
"0": {
44
"components": {
5-
"united_atom:Transvibrational": 40.3239711717637,
6-
"united_atom:Rovibrational": 33.60582165153992,
5+
"united_atom:Transvibrational": 40.34034321075124,
6+
"united_atom:Rovibrational": 33.78948111647671,
77
"united_atom:Conformational": 0.0,
88
"united_atom:Orientational": 3.596676624528629
99
},
10-
"total": 77.52646944783224
10+
"total": 77.72650095175658
1111
}
1212
}
1313
}

0 commit comments

Comments
 (0)