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update some test yaml files

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This commit is contained in:
Axel Kohlmeyer
2020-06-14 17:01:28 -04:00
parent 5abfcde3f7
commit 7d9e0076c7
3 changed files with 126 additions and 126 deletions
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80
unittest/force-styles/tests/angle-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:05:53 202
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:43:01 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -19,7 +19,7 @@ extract: ! ""
natoms: 29
init_energy: 41.5339263499027
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426785e+00 9.2043419883119654e+01 -2.8187238090404918e+01 -1.5291148024925572e+00
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
@ -27,60 +27,60 @@ init_forces: ! |2
19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00
18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00
20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00
28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02
4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00
12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476170e+00 -3.2526392870546800e+01
6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01
7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00
15 1.2402914209534778e+01 -6.2644630791613922e+00 1.8484576795819923e+01
8 -6.5664612141880827e+00 -2.5126850154274230e+01 8.2187944731423272e+01
9 -1.5504395262358326e+01 1.6121044185227845e+01 -4.2007069622478044e-01
16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00
15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01
8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01
29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01
24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00
25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01
26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00
25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01
26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00
run_energy: 29.2317863480852
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876619e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01
6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00
22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01
23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00
19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00
18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00
20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00
28 -2.8257906393443950e-02 -6.6089589395111545e-02 5.7412954785172367e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01
10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00
12 -5.8293065548538623e+00 -1.3423749355667571e+01 -5.2738511429384243e+00
21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01
10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493358e+01
11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00
12 -5.8293065548538641e+00 -1.3423749355667574e+01 -5.2738511429384252e+00
14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01
6 4.3880849952881213e+01 -6.1732167988806506e+00 -2.6034788339533918e+01
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01
6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00
8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01
9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01
16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552056e+00
15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00
8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552047e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00
13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121776e-02 1.1056084388026387e-01 -3.5467198058463649e-02
29 4.2812328190565727e-02 -4.4471254485152323e-02 3.4893068510611927e-02
24 4.1516966455942850e-01 -1.5912776575034657e+00 9.3767616296742551e-01
25 3.0070697634260091e-01 1.0957067953103119e+00 -1.8209981159009136e-01
26 -7.1587664090202940e-01 4.9557086219315372e-01 -7.5557635137733414e-01
27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02
29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01
25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01
26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01
...

78
unittest/force-styles/tests/angle-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:05:47 202
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:43:02 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -19,7 +19,7 @@ extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925572e+00
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
@ -27,60 +27,60 @@ init_forces: ! |2
19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00
18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00
20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00
28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02
4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00
12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476064e+00 -3.2526392870546800e+01
6 4.7083124388174781e+01 -9.5212933434476028e+00 -3.2526392870546793e+01
7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00
15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01
8 -6.5664612141880792e+00 -2.5126850154274237e+01 8.2187944731423272e+01
9 -1.5504395262358329e+01 1.6121044185227849e+01 -4.2007069622478133e-01
16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00
8 -6.5664612141880756e+00 -2.5126850154274251e+01 8.2187944731423272e+01
9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01
29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01
24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00
25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01
26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00
25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01
26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00
run_energy: 29.2286477697792
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876583e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876477e+00 5.7521437901240908e+01 -2.7304190748521808e+01 -1.4932945649428691e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00
22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01
23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00
19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00
18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00
20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00
28 -2.8257906393443954e-02 -6.6089589395111559e-02 5.7412954785172193e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01
10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00
12 -5.8293065548538658e+00 -1.3423749355667571e+01 -5.2738511429384243e+00
21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01
10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00
12 -5.8293065548538676e+00 -1.3423749355667578e+01 -5.2738511429384261e+00
14 1.2984672111772397e+01 -7.2763363322054886e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01
6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920080e+01
6 4.3880849952881213e+01 -6.1732167988806470e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00
8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01
9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01
16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552064e+00
15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00
8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552056e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00
13 7.7658418286979880e-01 2.0512357329016990e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121787e-02 1.1056084388026388e-01 -3.5467198058463649e-02
29 4.2812328190565740e-02 -4.4471254485152323e-02 3.4893068510611927e-02
24 4.1516966455942844e-01 -1.5912776575034655e+00 9.3767616296742529e-01
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29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01
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26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01
...

94
unittest/force-styles/tests/mol-pair-coul_dsf.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:50:20 202
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:42:09 202
epsilon: 2e-13
prerequisites: ! |
atom full
@ -18,69 +18,69 @@ natoms: 29
init_vdwl: 0
init_coul: -116.262344977046
init_stress: ! |-
-2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01
-2.3416666017056318e+01 -4.4252820375731034e+01 -4.0981374031114207e+01 5.0914225713900896e+00 -6.2469377303827818e+00 1.0436683936455253e+01
init_forces: ! |2
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23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00
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run_vdwl: 0
run_coul: -117.261868355649
run_stress: ! |-
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run_forces: ! |2
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22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00
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...