update unittest

This commit is contained in:
Axel Kohlmeyer
2022-12-01 00:53:05 -05:00
parent 05669fd7ed
commit 9523163300
3 changed files with 157 additions and 158 deletions

View File

@ -380,7 +380,7 @@ TEST(PairStyle, plain)
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
// skip comparing per-atom energy with total energy for "kim" and "in.conp"
if ((std::string("kim") != lmp->force->pair_style) &&
(std::string("mlpod") != lmp->force->pair_style) &&
(std::string("pod") != lmp->force->pair_style) &&
(std::string("in.conp") != test_config.input_file))
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;

View File

@ -1,157 +0,0 @@
---
lammps_version: 3 Nov 2022
tags: generated
date_generated: Mon Nov 28 00:06:08 2022
epsilon: 5e-11
skip_tests:
prerequisites: ! |
pair mlpod
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: mlpod
pair_coeff: ! |
* * Ta_param.mlpod Ta_coeff.mlpod Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -528.1552483083594
init_coul: 0
init_stress: ! |2-
1.0808423326729773e+01 4.5447854371434637e+00 1.8219645962630437e+01 -2.9415157148269017e+01 1.1559817946503880e+02 -1.5277730236266471e+00
init_forces: ! |2
1 -2.3520948949738871e+00 6.6383526039854939e+00 6.3725730152380704e+00
2 -6.2462274576349364e+00 -2.3398674619638125e+00 -5.8985329781929572e+00
3 6.0380048789626772e-01 1.1324042979402344e+00 -9.3890354706258417e-01
4 -4.3865933293750139e+00 6.7381990439895167e+00 3.5712608324542341e+00
5 -1.7577318274062153e+00 -2.2794105205716155e+00 2.4754279506991905e-01
6 2.7716982397061782e+00 7.4812667352772291e+00 1.6456373503839357e+00
7 -2.9276766619091625e+00 -2.4601974777188262e+00 2.3358767698603877e+00
8 2.8622801204343001e-01 1.5981512320213083e+00 -2.1211633893924984e+00
9 -1.5426860009132337e+00 -6.1536033558927485e+00 -7.0425373855408697e+00
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11 8.1480273603058979e+00 -8.4076395423632508e+00 5.3073751013420249e+00
12 -1.4537552618466830e+01 -9.0539717776002178e+00 -9.2166016587056330e+00
13 -3.1522193562578460e+00 1.5507430164262551e+01 -1.0142289709627881e+00
14 -5.4308404769681893e+00 9.9668010791929955e+00 2.2945115985487652e+00
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16 4.5515165713550170e+00 2.6823863869231701e+00 1.6789331766380084e+01
17 2.4447963218386528e+00 6.7029021777413238e+00 -1.0966584088292175e+01
18 1.9031518512468377e+00 -3.5679210424967067e-01 9.6037206024352884e+00
19 -4.4709308410537121e+00 -3.8535496637138587e+00 -2.4728476057843901e-01
20 -1.7288522654055665e+01 3.3848489669655129e+00 1.2562059810260666e+00
21 3.8525989720163034e+00 1.3674585627650524e+00 -6.7965189428712920e+00
22 -1.7056063289196011e+01 8.0038690229191456e+00 -1.1449051716667864e+01
23 2.9923849922424632e+00 5.6588824269996074e+00 4.4756083813620258e+00
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25 3.1447915505788773e+00 1.4788053243420707e-01 3.5425075193195648e+00
26 -1.4969581273410548e+00 -1.6098668230961464e+00 5.8478681053249965e-02
27 5.8839293682930114e+00 -1.4068539824234905e+00 3.0867884361946878e+00
28 1.6669871366032651e+00 1.4119065280134520e+00 1.1930702354660498e+01
29 -9.0160866664684676e+00 9.0624049238616089e-01 -3.6343934216158225e+00
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33 1.2049330726466666e+01 -7.6323450005511750e+00 9.0053978088766886e+00
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35 1.7158434701740592e+00 -2.1713248347340728e+00 7.4046397888909938e+00
36 1.0786760943263629e+00 -5.2372788527545113e+00 -1.6602333769167852e+00
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54 5.7609881641336598e+00 -5.7181506852677604e+00 -4.9062687604105477e+00
55 7.4045200160715474e+00 -8.5350356465798267e+00 -9.0601964025689732e+00
56 -1.2382198601689731e+00 2.8153238367767286e+00 -5.9445311223440074e+00
57 6.7156585547682979e-01 -3.6948029877730115e+00 2.5572515479119096e-02
58 7.1564211240392686e+00 -4.7023584623363472e+00 3.7203192465946886e+00
59 7.1694295622679913e+00 4.5646344800607803e+00 -3.7841839364218641e+00
60 -2.7865418678076339e+00 -1.3153453003428432e+01 -7.9335009767555933e+00
61 -1.0112269869945845e+00 3.0471512523976720e+00 7.3284159895957801e-01
62 -7.4859227828540860e+00 6.2147627715782798e+00 -4.7363974323550933e+00
63 5.5951204537795594e+00 -7.2887284100350680e+00 -1.4981602808963590e-01
64 6.4508824718340616e+00 6.1748034769399220e+00 1.4567874015641017e+01
run_vdwl: -528.3000167325263
run_coul: 0
run_stress: ! |2-
1.0263090856608736e+01 4.2971015432812374e+00 1.8108131649725824e+01 -2.9274576042399882e+01 1.1497230983275838e+02 -5.0512995411262329e-01
run_forces: ! |2
1 -2.3686619566547762e+00 6.6060578307820972e+00 6.3643987796136452e+00
2 -6.2629002713186104e+00 -2.3898650170699756e+00 -5.9167866947959906e+00
3 5.3667233158115168e-01 1.1458673376817299e+00 -8.5531879577351533e-01
4 -4.3367171547719368e+00 6.7198037975394005e+00 3.4868746379847870e+00
5 -1.7949345505479823e+00 -2.3207305071829611e+00 2.7516725301495265e-01
6 2.8874174143526932e+00 7.4786196457199594e+00 1.7212203782628370e+00
7 -2.8691810147320402e+00 -2.3955828100525758e+00 2.2887849747121836e+00
8 2.6103725252786947e-01 1.5752887829124931e+00 -2.1162065437862654e+00
9 -1.6131201962767721e+00 -6.1955095760462839e+00 -7.0750954752939945e+00
10 -1.5466408198644825e+00 -4.4071921059412364e+00 -5.9810987367202983e+00
11 8.0463360033946376e+00 -8.3441393866319071e+00 5.2443001508199005e+00
12 -1.4479546781825695e+01 -8.9777327796944633e+00 -9.1687708904345868e+00
13 -2.9993138632389753e+00 1.5475332362632969e+01 -9.1589393527405050e-01
14 -5.4849519532254805e+00 9.9367253058859557e+00 2.2332394171762671e+00
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16 4.5157808595989550e+00 2.7033708433647208e+00 1.6698748586001546e+01
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18 1.8139972255233618e+00 -2.9717443248488395e-01 9.6316578567608619e+00
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53 5.1739761004766773e+00 8.0550457182315256e+00 3.2595101505567237e+00
54 5.7351048817337116e+00 -5.6850889737435839e+00 -4.8471310202372599e+00
55 7.3477427242666353e+00 -8.5199193724542042e+00 -8.9572994058680884e+00
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64 6.5366046537520814e+00 6.2921891189444672e+00 1.4616080315218930e+01
...

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@ -0,0 +1,156 @@
---
lammps_version: 3 Nov 2022
date_generated: Thu Dec 1 00:49:30 2022
epsilon: 5e-11
skip_tests:
prerequisites: ! |
pair pod
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: pod
pair_coeff: ! |
* * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -528.1552475714037
init_coul: 0
init_stress: ! |2-
1.0808430278791604e+01 4.5447923462433053e+00 1.8219653020490711e+01 -2.9415157264689455e+01 1.1559818015128351e+02 -1.5277730376124672e+00
init_forces: ! |2
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2 -6.2462275013149453e+00 -2.3398674798686852e+00 -5.8985330200652921e+00
3 6.0380049513397238e-01 1.1324042940829435e+00 -9.3890355008412918e-01
4 -4.3865933526644989e+00 6.7381990878640892e+00 3.5712608355095434e+00
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47 6.3983716210665182e+00 5.1457900584712863e+00 2.8297915683912036e+00
48 2.3482540536885073e+00 2.2045605591305386e+00 1.6206223144070492e-01
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...