Skip to content

Commit 15fb2a2

Browse files
committed
tests(regression): update baselines with switch from np.linalg.eig to np.linalg.eigh
1 parent 65f1c38 commit 15fb2a2

46 files changed

Lines changed: 342 additions & 342 deletions

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

‎tests/regression/baselines/benzaldehyde/axes_off.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": 0.08982962903796131,
6-
"united_atom:Rovibrational": 32.16018134884085,
7-
"residue:FTmat-Transvibrational": 88.7671666695003,
8-
"residue:FTmat-Rovibrational": 61.61036267672132,
5+
"united_atom:Transvibrational": 0.059408867580823616,
6+
"united_atom:Rovibrational": 39.36932344859785,
7+
"residue:FTmat-Transvibrational": 81.48352353795262,
8+
"residue:FTmat-Rovibrational": 63.04898043265405,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 20.481571492615355
1212
},
13-
"total": 203.1091118167158
13+
"total": 204.44280777940068
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzaldehyde/combined_forcetorque_false.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": 0.07119323721997475,
6-
"united_atom:Rovibrational": 49.68669738152346,
7-
"residue:Transvibrational": 69.48692941204929,
8-
"residue:Rovibrational": 68.46147102540942,
5+
"united_atom:Transvibrational": 0.05129761410051273,
6+
"united_atom:Rovibrational": 49.686697381523466,
7+
"residue:Transvibrational": 69.21750344995603,
8+
"residue:Rovibrational": 67.99888878209293,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 20.481571492615355
1212
},
13-
"total": 208.1878625488175
13+
"total": 207.4359587202883
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzaldehyde/frame_window.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": 40.30267601961045,
6-
"united_atom:Rovibrational": 38.21906858443615,
7-
"residue:FTmat-Transvibrational": 73.41098578352612,
8-
"residue:FTmat-Rovibrational": 57.881504393660364,
5+
"united_atom:Transvibrational": 42.23402688550062,
6+
"united_atom:Rovibrational": 38.219068584436165,
7+
"residue:FTmat-Transvibrational": 73.4310301096772,
8+
"residue:FTmat-Rovibrational": 57.470843728209715,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 20.481571492615355
1212
},
13-
"total": 230.29580627384846
13+
"total": 231.83654080043905
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzaldehyde/grouping_each.json‎

Lines changed: 12 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -40,61 +40,61 @@
4040
"components": {
4141
"united_atom:Transvibrational": 0.0,
4242
"united_atom:Rovibrational": 0.001983835543157824,
43-
"residue:FTmat-Transvibrational": 15.803976930845373,
43+
"residue:FTmat-Transvibrational": 15.80397693084538,
4444
"residue:FTmat-Rovibrational": 0.0,
4545
"united_atom:Conformational": 0.0,
4646
"residue:Conformational": 0.0,
4747
"residue:Orientational": 0.0
4848
},
49-
"total": 15.80596076638853
49+
"total": 15.805960766388537
5050
},
5151
"4": {
5252
"components": {
5353
"united_atom:Transvibrational": 0.0,
5454
"united_atom:Rovibrational": 0.003874883925216773,
55-
"residue:FTmat-Transvibrational": 23.899916844406114,
55+
"residue:FTmat-Transvibrational": 23.899916844406135,
5656
"residue:FTmat-Rovibrational": 0.0,
5757
"united_atom:Conformational": 0.0,
5858
"residue:Conformational": 0.0,
5959
"residue:Orientational": 0.0
6060
},
61-
"total": 23.90379172833133
61+
"total": 23.903791728331353
6262
},
6363
"5": {
6464
"components": {
6565
"united_atom:Transvibrational": 0.0,
6666
"united_atom:Rovibrational": 0.010824819910336868,
67-
"residue:FTmat-Transvibrational": 11.05479779559611,
67+
"residue:FTmat-Transvibrational": 11.054797795596109,
6868
"residue:FTmat-Rovibrational": 0.0,
6969
"united_atom:Conformational": 0.0,
7070
"residue:Conformational": 0.0,
7171
"residue:Orientational": 31.909265242174982
7272
},
73-
"total": 42.97488785768143
73+
"total": 42.97488785768142
7474
},
7575
"6": {
7676
"components": {
7777
"united_atom:Transvibrational": 0.0,
7878
"united_atom:Rovibrational": 0.00018982532508837537,
79-
"residue:FTmat-Transvibrational": 19.723925127490933,
79+
"residue:FTmat-Transvibrational": 19.72392512749092,
8080
"residue:FTmat-Rovibrational": 0.0,
8181
"united_atom:Conformational": 0.0,
8282
"residue:Conformational": 0.0,
8383
"residue:Orientational": 0.0
8484
},
85-
"total": 19.72411495281602
85+
"total": 19.724114952816006
8686
},
8787
"7": {
8888
"components": {
8989
"united_atom:Transvibrational": 0.0,
9090
"united_atom:Rovibrational": 0.004033941970593011,
91-
"residue:FTmat-Transvibrational": 18.90676882142135,
91+
"residue:FTmat-Transvibrational": 18.906768821421363,
9292
"residue:FTmat-Rovibrational": 0.0,
9393
"united_atom:Conformational": 0.0,
9494
"residue:Conformational": 0.0,
9595
"residue:Orientational": 0.0
9696
},
97-
"total": 18.910802763391942
97+
"total": 18.910802763391956
9898
},
9999
"8": {
100100
"components": {
@@ -112,13 +112,13 @@
112112
"components": {
113113
"united_atom:Transvibrational": 0.0,
114114
"united_atom:Rovibrational": 0.00023139743934636996,
115-
"residue:FTmat-Transvibrational": 21.42548529236268,
115+
"residue:FTmat-Transvibrational": 21.42548529236267,
116116
"residue:FTmat-Rovibrational": 0.0,
117117
"united_atom:Conformational": 0.0,
118118
"residue:Conformational": 0.0,
119119
"residue:Orientational": 0.0
120120
},
121-
"total": 21.425716689802027
121+
"total": 21.425716689802016
122122
}
123123
}
124124
}

‎tests/regression/baselines/benzaldehyde/selection_subset.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": 0.07119323721997475,
6-
"united_atom:Rovibrational": 49.68669738152346,
7-
"residue:FTmat-Transvibrational": 87.43527331108173,
8-
"residue:FTmat-Rovibrational": 61.67126452972779,
5+
"united_atom:Transvibrational": 0.05129761410051273,
6+
"united_atom:Rovibrational": 49.686697381523466,
7+
"residue:FTmat-Transvibrational": 82.05934573652353,
8+
"residue:FTmat-Rovibrational": 61.71704168262333,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 20.481571492615355
1212
},
13-
"total": 219.34599995216834
13+
"total": 213.99595390738622
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/axes_off.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": 0.17824017761231503,
6-
"united_atom:Rovibrational": 37.12706256545503,
7-
"residue:FTmat-Transvibrational": 76.8200637641939,
8-
"residue:FTmat-Rovibrational": 47.171663134129304,
5+
"united_atom:Transvibrational": 0.16163858692459776,
6+
"united_atom:Rovibrational": 44.48477691495675,
7+
"residue:FTmat-Transvibrational": 81.11811255841327,
8+
"residue:FTmat-Rovibrational": 47.03606119622739,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 161.29702964139057
13+
"total": 172.80058925652202
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/combined_forcetorque_off.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": 0.16311383522946216,
6-
"united_atom:Rovibrational": 40.695812407899396,
7-
"residue:Transvibrational": 57.59675197041957,
8-
"residue:Rovibrational": 52.85496348419672,
5+
"united_atom:Transvibrational": 0.1627566521736012,
6+
"united_atom:Rovibrational": 40.69581240789943,
7+
"residue:Transvibrational": 61.39556854139587,
8+
"residue:Rovibrational": 49.491721969907516,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 151.31064169774515
13+
"total": 151.7458595713764
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/frame_window.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": 11.46552036084548,
6-
"united_atom:Rovibrational": 34.98492056748493,
7-
"residue:FTmat-Transvibrational": 71.83491878606151,
8-
"residue:FTmat-Rovibrational": 55.6098400281744,
5+
"united_atom:Transvibrational": 12.892173028619528,
6+
"united_atom:Rovibrational": 34.98492056748487,
7+
"residue:FTmat-Transvibrational": 71.74602192596502,
8+
"residue:FTmat-Rovibrational": 55.81007796948714,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 173.89519974256632
13+
"total": 175.43319349155655
1414
}
1515
}
1616
}

‎tests/regression/baselines/benzene/grouping_each.json‎

Lines changed: 24 additions & 24 deletions
Original file line numberDiff line numberDiff line change
@@ -4,121 +4,121 @@
44
"components": {
55
"united_atom:Transvibrational": 0.0,
66
"united_atom:Rovibrational": 0.001760679467943202,
7-
"residue:FTmat-Transvibrational": 19.14539159233644,
7+
"residue:FTmat-Transvibrational": 19.145391592336434,
88
"residue:FTmat-Rovibrational": 0.0,
99
"united_atom:Conformational": 0.0,
1010
"residue:Conformational": 0.0,
1111
"residue:Orientational": 0.0
1212
},
13-
"total": 19.147152271804384
13+
"total": 19.147152271804377
1414
},
1515
"1": {
1616
"components": {
1717
"united_atom:Transvibrational": 0.0,
18-
"united_atom:Rovibrational": 0.010093246924291187,
19-
"residue:FTmat-Transvibrational": 15.27551568157708,
18+
"united_atom:Rovibrational": 0.010093246924291217,
19+
"residue:FTmat-Transvibrational": 15.27551568157707,
2020
"residue:FTmat-Rovibrational": 0.0,
2121
"united_atom:Conformational": 0.0,
2222
"residue:Conformational": 0.0,
2323
"residue:Orientational": 15.089233620075317
2424
},
25-
"total": 30.374842548576687
25+
"total": 30.37484254857668
2626
},
2727
"2": {
2828
"components": {
2929
"united_atom:Transvibrational": 0.0,
3030
"united_atom:Rovibrational": 0.07511923174012403,
31-
"residue:FTmat-Transvibrational": 20.327785240055736,
31+
"residue:FTmat-Transvibrational": 20.32778524005574,
3232
"residue:FTmat-Rovibrational": 0.0,
3333
"united_atom:Conformational": 0.0,
3434
"residue:Conformational": 0.0,
3535
"residue:Orientational": 15.089233620075317
3636
},
37-
"total": 35.492138091871176
37+
"total": 35.49213809187118
3838
},
3939
"3": {
4040
"components": {
4141
"united_atom:Transvibrational": 0.0,
42-
"united_atom:Rovibrational": 0.0038209327718877325,
43-
"residue:FTmat-Transvibrational": 9.934141461042111,
42+
"united_atom:Rovibrational": 0.003820932771887749,
43+
"residue:FTmat-Transvibrational": 9.934141461042106,
4444
"residue:FTmat-Rovibrational": 0.0,
4545
"united_atom:Conformational": 0.0,
4646
"residue:Conformational": 0.0,
4747
"residue:Orientational": 0.0
4848
},
49-
"total": 9.937962393813999
49+
"total": 9.937962393813994
5050
},
5151
"4": {
5252
"components": {
5353
"united_atom:Transvibrational": 0.0,
5454
"united_atom:Rovibrational": 0.026349364088976555,
55-
"residue:FTmat-Transvibrational": 7.206801915761131,
55+
"residue:FTmat-Transvibrational": 7.206801915761134,
5656
"residue:FTmat-Rovibrational": 0.0,
5757
"united_atom:Conformational": 0.0,
5858
"residue:Conformational": 0.0,
5959
"residue:Orientational": 0.0
6060
},
61-
"total": 7.233151279850108
61+
"total": 7.2331512798501105
6262
},
6363
"5": {
6464
"components": {
6565
"united_atom:Transvibrational": 0.0,
6666
"united_atom:Rovibrational": 0.0015259047993877776,
67-
"residue:FTmat-Transvibrational": 8.539848138171388,
67+
"residue:FTmat-Transvibrational": 8.539848138171394,
6868
"residue:FTmat-Rovibrational": 0.0,
6969
"united_atom:Conformational": 0.0,
7070
"residue:Conformational": 0.0,
7171
"residue:Orientational": 0.0
7272
},
73-
"total": 8.541374042970777
73+
"total": 8.541374042970782
7474
},
7575
"6": {
7676
"components": {
7777
"united_atom:Transvibrational": 0.0,
7878
"united_atom:Rovibrational": 0.0034710297151557107,
79-
"residue:FTmat-Transvibrational": 15.469059953010003,
79+
"residue:FTmat-Transvibrational": 15.46905995300999,
8080
"residue:FTmat-Rovibrational": 0.0,
8181
"united_atom:Conformational": 0.0,
8282
"residue:Conformational": 0.0,
8383
"residue:Orientational": 0.0
8484
},
85-
"total": 15.472530982725159
85+
"total": 15.472530982725146
8686
},
8787
"7": {
8888
"components": {
8989
"united_atom:Transvibrational": 0.0,
90-
"united_atom:Rovibrational": 0.004204931339708972,
91-
"residue:FTmat-Transvibrational": 7.333010865090827,
90+
"united_atom:Rovibrational": 0.004204931339708978,
91+
"residue:FTmat-Transvibrational": 7.333010865090829,
9292
"residue:FTmat-Rovibrational": 0.0,
9393
"united_atom:Conformational": 0.0,
9494
"residue:Conformational": 0.0,
9595
"residue:Orientational": 0.0
9696
},
97-
"total": 7.337215796430536
97+
"total": 7.337215796430538
9898
},
9999
"8": {
100100
"components": {
101101
"united_atom:Transvibrational": 0.0,
102-
"united_atom:Rovibrational": 0.0006818502219972305,
103-
"residue:FTmat-Transvibrational": 22.685475655857566,
102+
"united_atom:Rovibrational": 0.0006818502219972316,
103+
"residue:FTmat-Transvibrational": 22.685475655857545,
104104
"residue:FTmat-Rovibrational": 0.0,
105105
"united_atom:Conformational": 0.0,
106106
"residue:Conformational": 0.0,
107107
"residue:Orientational": 0.0
108108
},
109-
"total": 22.686157506079564
109+
"total": 22.686157506079542
110110
},
111111
"9": {
112112
"components": {
113113
"united_atom:Transvibrational": 0.0,
114114
"united_atom:Rovibrational": 0.004115086801073575,
115-
"residue:FTmat-Transvibrational": 5.894912294581263,
115+
"residue:FTmat-Transvibrational": 5.894912294581267,
116116
"residue:FTmat-Rovibrational": 0.0,
117117
"united_atom:Conformational": 0.0,
118118
"residue:Conformational": 0.0,
119119
"residue:Orientational": 0.0
120120
},
121-
"total": 5.899027381382337
121+
"total": 5.89902738138234
122122
}
123123
}
124124
}

0 commit comments

Comments
 (0)