Merge branch 'develop' into spica-kk
This commit is contained in:
Axel Kohlmeyer
@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
|
||||
}
|
||||
|
||||
command("run 0 post no");
|
||||
command("variable write_data_pair index ii");
|
||||
command("write_restart " + cfg.basename + ".restart");
|
||||
command("write_data " + cfg.basename + ".data nofix");
|
||||
command("write_data " + cfg.basename + ".data nofix pair ${write_data_pair}");
|
||||
command("write_coeff " + cfg.basename + "-coeffs.in");
|
||||
|
||||
return lmp;
|
||||
|
||||
@ -136,8 +136,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
|
||||
}
|
||||
|
||||
command("run 0 post no");
|
||||
command("variable write_data_pair index ii");
|
||||
command("write_restart " + cfg.basename + ".restart");
|
||||
command("write_data " + cfg.basename + ".data");
|
||||
command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
|
||||
command("write_coeff " + cfg.basename + "-coeffs.in");
|
||||
|
||||
return lmp;
|
||||
|
||||
@ -138,8 +138,9 @@ LAMMPS *init_lammps(LAMMPS::argv &args, const TestConfig &cfg, const bool newton
|
||||
}
|
||||
|
||||
command("run 0 post no");
|
||||
command("variable write_data_pair index ii");
|
||||
command("write_restart " + cfg.basename + ".restart");
|
||||
command("write_data " + cfg.basename + ".data");
|
||||
command("write_data " + cfg.basename + ".data pair ${write_data_pair}");
|
||||
command("write_coeff " + cfg.basename + "-coeffs.in");
|
||||
|
||||
return lmp;
|
||||
|
||||
158
unittest/force-styles/tests/manybody-pair-uf3.yaml
Normal file
158
unittest/force-styles/tests/manybody-pair-uf3.yaml
Normal file
@ -0,0 +1,158 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
tags:
|
||||
date_generated: Tue Nov 28 14:51:03 2023
|
||||
epsilon: 1e-09
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair uf3
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
variable newton_bond delete
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody
|
||||
pair_style: uf3 3
|
||||
pair_coeff: ! |
|
||||
* * Nb.uf3 Nb Nb Nb Nb Nb Nb Nb Nb
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -76.14388662099438
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
3.1223073343802071e+02 3.1503555484293474e+02 3.2087032195384182e+02 -5.2677023646012433e+00 4.1046361968856566e+01 -2.2705704820012654e-01
|
||||
init_forces: ! |2
|
||||
1 -1.0963106297354930e+00 1.9921565797217811e+00 2.0176595423650685e+00
|
||||
2 -2.5744974244934786e+00 8.6065313692841872e-01 -1.3343920771683084e+00
|
||||
3 -7.5762202587571881e-01 -5.1086473746213934e-01 1.7774798100697495e+00
|
||||
4 -1.2651178900120015e+00 2.5481168050091734e+00 1.0332353551246649e+00
|
||||
5 -3.3301075059618213e-02 -8.6936885426915711e-01 -8.0361144939346540e-01
|
||||
6 5.9576544655966956e-02 -5.7569733665007693e-02 -2.5260577270195245e-01
|
||||
7 -7.8223973805485159e-01 -1.5872724248886485e+00 -4.0690678808175756e-01
|
||||
8 1.2837377243355602e-01 6.8616887866365453e-02 3.9279992110159728e-02
|
||||
9 1.3013607224018784e+00 -2.2234802020121042e-01 -2.5820065882172409e+00
|
||||
10 -3.5389541898719123e-01 1.0418734269769769e+00 -6.7534263859128518e-01
|
||||
11 1.5048713773196754e+00 -1.1607474819622305e+00 -4.1343086960946002e-01
|
||||
12 -3.8382036374205457e+00 -1.8953194768009614e+00 -1.5975045274049304e+00
|
||||
13 -5.1243974635480005e-01 2.8005048190722506e+00 -8.5188627697957486e-01
|
||||
14 -4.3260615266171099e-01 1.7104546503175775e+00 4.8896255947620082e-01
|
||||
15 -2.1729171109783061e+00 1.9610148525080886e+00 -1.7550881080125238e+00
|
||||
16 1.3063694982664014e+00 4.0801741093678640e-01 3.3816303090167859e+00
|
||||
17 1.0103076935514768e+00 1.3062727533124225e+00 -3.0591856171743643e+00
|
||||
18 6.6364797168941592e-01 1.3269858177825717e+00 1.0859880651465830e+00
|
||||
19 -4.3237772669504843e-01 1.5179601478654310e+00 -8.9399081937433889e-01
|
||||
20 -4.1109776137187977e+00 4.8942123015814726e-01 3.0324705210921541e-02
|
||||
21 1.0443613152888414e+00 -2.7611218991110009e-01 -3.2334333893456133e+00
|
||||
22 -3.8840635954358733e+00 1.8543888965122868e+00 -2.7044170995178298e+00
|
||||
23 6.4824470795616951e-01 1.1930964693491897e+00 2.3472683895454201e+00
|
||||
24 5.6518885203578750e-01 8.9024666222906623e-01 9.9558410495963645e-01
|
||||
25 -2.3884920507811258e-01 -1.2236748552119361e-01 9.6166740424011798e-04
|
||||
26 -9.4060753459907698e-01 -2.9688412181022056e-01 6.7007032584453752e-01
|
||||
27 5.0390685311588923e-01 -5.8477364114704944e-01 1.6320689076693460e+00
|
||||
28 -8.1564347181637331e-01 1.9951358496458818e-01 3.2879220126777038e+00
|
||||
29 -1.6141037582891811e+00 3.7621933923780954e-01 5.6865013193370151e-01
|
||||
30 -1.2051389982059610e+00 6.5471000907223187e-02 4.6548238063076404e-02
|
||||
31 -8.3799333021355227e-01 -4.3387478264068147e-01 -3.4488785440063413e-01
|
||||
32 -1.8712481645378094e+00 3.1431436055998407e-02 1.1920833582466677e+00
|
||||
33 2.1132311819974756e+00 -7.8762333052322075e-01 2.9319369786200289e+00
|
||||
34 -7.4212669325944880e-01 1.5089695276247311e-01 6.4837671979385259e-01
|
||||
35 4.7876606586762549e-01 -5.2894027298845681e-01 6.5312176822087242e-01
|
||||
36 9.4335406181387005e-01 -7.7270400013223828e-01 4.8506498341757304e-01
|
||||
37 -6.9776523536821422e-01 1.5814045923629079e+00 -1.7145687025150753e+00
|
||||
38 8.3390581678419395e-01 -2.3460369438656256e-01 -8.1845978792256724e-01
|
||||
39 7.9082785819764490e-01 -1.4014821253885934e+00 -3.6171284136791626e+00
|
||||
40 1.5528260681499937e+00 -1.9423308463414859e+00 2.7454733155675826e-01
|
||||
41 1.6230449781222470e-01 4.0254440068393893e-01 -1.0728426614941826e+00
|
||||
42 -2.5760797297848943e+00 -2.3727612877133377e+00 -7.3694736943877159e-01
|
||||
43 -1.4658113294445060e-01 -3.7059450064886161e+00 -2.2611910919567893e-01
|
||||
44 2.6125365540590240e+00 -2.0393457867642488e+00 -1.7353429519549574e-01
|
||||
45 9.1508218547652620e-01 3.2090468646350390e-01 -1.3730810235354041e+00
|
||||
46 -1.2861926535120600e+00 -1.8325412123528377e+00 2.7409156132103112e+00
|
||||
47 5.2214882788544981e-01 9.0702150750152088e-02 1.3758849361839385e+00
|
||||
48 8.7060691872545093e-01 1.0333012026994193e+00 -8.8450736609033931e-01
|
||||
49 1.6921455867723978e-01 -3.2865843167979367e+00 -2.3941507623279072e+00
|
||||
50 1.3029435213640246e+00 1.1566980491369294e+00 -7.8373321422495534e-02
|
||||
51 1.7782167191801962e-01 3.5869618077998595e+00 2.1417753790319543e+00
|
||||
52 3.4939214706481048e+00 -2.4127970289820255e+00 4.1443505260596725e+00
|
||||
53 4.5955988135622799e-01 1.4913218496577223e+00 1.3076728090591363e+00
|
||||
54 7.0400726037068106e-01 -9.4898269328552198e-01 -7.0340401843204670e-01
|
||||
55 1.1319661424097816e+00 -2.3442414589969114e+00 -7.7166661047173946e-01
|
||||
56 7.7292681497946214e-01 5.4202239892193216e-01 -1.0429033367200278e+00
|
||||
57 1.1664627895682855e+00 1.9743121270468009e-01 -3.8302192241786348e-01
|
||||
58 1.3342985230821185e+00 -2.6808564460978351e-01 -9.3875599645237040e-01
|
||||
59 2.1547446695381884e+00 2.5922697594917221e-01 5.5883175680123842e-01
|
||||
60 -1.1202730918333845e+00 -4.0836109063032069e+00 -3.1463158656990915e+00
|
||||
61 7.5258775499505959e-01 1.4742795022217277e+00 -2.2056849646259416e-01
|
||||
62 -2.1194607090574338e+00 9.6304617778841872e-01 -5.8648933450219842e-01
|
||||
63 2.2116847362243819e+00 -6.9485816680348522e-01 -1.2888780585377166e+00
|
||||
64 2.0946943533672595e+00 1.7817828615230797e+00 5.2222100516662051e+00
|
||||
run_vdwl: -76.1335425447406
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
3.1227357278065733e+02 3.1510436259931976e+02 3.2097655273455166e+02 -5.2932374901106582e+00 4.0956468170617640e+01 1.5018802669860862e-01
|
||||
run_forces: ! |2
|
||||
1 -1.1136068191144672e+00 1.9868928531451695e+00 2.0284715885889444e+00
|
||||
2 -2.5718148688418596e+00 8.3532761170683545e-01 -1.3404690568364115e+00
|
||||
3 -7.6676194475345183e-01 -5.0716795928532021e-01 1.7997537336742999e+00
|
||||
4 -1.2720923579033645e+00 2.5419855255447907e+00 1.0258862987566395e+00
|
||||
5 -4.3524258688024453e-02 -8.8004954612209696e-01 -7.9382095260610019e-01
|
||||
6 8.9678254474529928e-02 -5.0742940694548030e-02 -2.4348008365156723e-01
|
||||
7 -7.7364435925734953e-01 -1.5558296160053275e+00 -4.2051790182009818e-01
|
||||
8 1.1143851887986839e-01 7.2497057799814191e-02 3.6624183488660304e-02
|
||||
9 1.2839141188983776e+00 -2.4381166390795905e-01 -2.5926851536420066e+00
|
||||
10 -3.6606370803571597e-01 1.0472513106007628e+00 -6.5579353351390024e-01
|
||||
11 1.4796344435746969e+00 -1.1469564140842350e+00 -4.2766370678100751e-01
|
||||
12 -3.8341194520315707e+00 -1.8877013457658414e+00 -1.5901839974079914e+00
|
||||
13 -4.6650968579193675e-01 2.7962961910932282e+00 -8.2237329615475063e-01
|
||||
14 -4.5362402854231521e-01 1.7048830533652388e+00 4.9165017205992945e-01
|
||||
15 -2.1790730324228798e+00 1.9552241266001966e+00 -1.7453842965710837e+00
|
||||
16 1.3028733875052598e+00 4.1039519382071737e-01 3.3783851223727419e+00
|
||||
17 1.0049330607671125e+00 1.3021263787131616e+00 -3.0544446010601831e+00
|
||||
18 6.3052176771903379e-01 1.3324251901771336e+00 1.0977786571785106e+00
|
||||
19 -4.5964705284123741e-01 1.4850585747490403e+00 -8.9955925151919691e-01
|
||||
20 -4.0843338981113764e+00 4.6843741575982639e-01 4.6947857407657889e-03
|
||||
21 1.0581909871649149e+00 -2.9084634536392007e-01 -3.2540160500533157e+00
|
||||
22 -3.8927799316015426e+00 1.8587085622785937e+00 -2.7125312751977178e+00
|
||||
23 6.6350903350923252e-01 1.1973095378961089e+00 2.3524290511459478e+00
|
||||
24 5.7143336751982488e-01 8.7715571174154605e-01 9.9432218349388102e-01
|
||||
25 -2.4703347062300032e-01 -1.2710986429222224e-01 -1.5749033311971992e-02
|
||||
26 -9.3451713960198701e-01 -2.7778133649821901e-01 6.6713867661147919e-01
|
||||
27 4.9808843860149610e-01 -5.8536464204160887e-01 1.6301914265685915e+00
|
||||
28 -8.2771277475903027e-01 2.1570720428840873e-01 3.2880151472957344e+00
|
||||
29 -1.6048620343875755e+00 3.8486480806372897e-01 5.6967398899129529e-01
|
||||
30 -1.1973961350199096e+00 5.1593120685595580e-02 4.1293831832017062e-02
|
||||
31 -8.4115448475027121e-01 -4.4444260925279200e-01 -3.3858426829044269e-01
|
||||
32 -1.8597577591090164e+00 1.2810085646854485e-02 1.1797889462030640e+00
|
||||
33 2.1159519472471811e+00 -7.8729199670032701e-01 2.9290939088097181e+00
|
||||
34 -7.4188497270023746e-01 1.5645497560825464e-01 6.6033973957472436e-01
|
||||
35 4.8203360935099837e-01 -5.2533146218590032e-01 6.5589135580856639e-01
|
||||
36 9.4037223416537397e-01 -7.6094150822319195e-01 4.5734538655438040e-01
|
||||
37 -6.9906373360474205e-01 1.5746536313295925e+00 -1.7263112595330459e+00
|
||||
38 8.5615988284237132e-01 -2.2431722964535125e-01 -8.0332888328255958e-01
|
||||
39 7.8065137836247200e-01 -1.3983715176027893e+00 -3.6344006191116991e+00
|
||||
40 1.5756754145077525e+00 -1.9548680562354619e+00 2.4171639489710248e-01
|
||||
41 1.7946227297557377e-01 4.1626928569421628e-01 -1.0542445180049111e+00
|
||||
42 -2.5855819286639807e+00 -2.3809591696792194e+00 -7.5444018878363772e-01
|
||||
43 -1.5651979567151933e-01 -3.7133196766462597e+00 -2.3417783002479109e-01
|
||||
44 2.6088788324017109e+00 -2.0370826629544276e+00 -1.7748087222007777e-01
|
||||
45 9.0750981150111454e-01 3.1320571808181447e-01 -1.3570279945304848e+00
|
||||
46 -1.2844641842483453e+00 -1.8271514736854049e+00 2.7652384797305016e+00
|
||||
47 5.2355177969578193e-01 9.5756521123463834e-02 1.3725765177085687e+00
|
||||
48 8.7731662768264451e-01 1.0414860079651591e+00 -9.0032888888892382e-01
|
||||
49 1.4644557239036082e-01 -3.3233388609839873e+00 -2.4250592659007468e+00
|
||||
50 1.3159886335597091e+00 1.1534831728413786e+00 -7.9023436269654135e-02
|
||||
51 1.5810961991408728e-01 3.6227053406802825e+00 2.1622129324293375e+00
|
||||
52 3.5238822669377128e+00 -2.4112486219526210e+00 4.1691651240037055e+00
|
||||
53 4.6279178075715538e-01 1.5349821135997805e+00 1.3624008261786760e+00
|
||||
54 7.0473247201702627e-01 -9.3593778743269240e-01 -7.0089892988315006e-01
|
||||
55 1.1161312397801737e+00 -2.3385526086116117e+00 -7.5151515336312336e-01
|
||||
56 7.6996392118239054e-01 5.3225925152027631e-01 -1.0367667800909899e+00
|
||||
57 1.1705705890031866e+00 1.9234764366836088e-01 -3.8394944778612211e-01
|
||||
58 1.3292217712869172e+00 -2.6420177775466325e-01 -9.5699172084102668e-01
|
||||
59 2.1842122534627268e+00 2.6220494593377625e-01 5.4393643560229021e-01
|
||||
60 -1.1457317620961742e+00 -4.1194027577964150e+00 -3.1920012226137322e+00
|
||||
61 7.5501968427331045e-01 1.4824037577796831e+00 -2.0845605296052469e-01
|
||||
62 -2.1181153169676303e+00 9.6226604332888710e-01 -5.7042120154066434e-01
|
||||
63 2.2161829432347631e+00 -7.0548049758710407e-01 -1.3062673143062038e+00
|
||||
64 2.1263589729936818e+00 1.8281740261598369e+00 5.2543331430537403e+00
|
||||
...
|
||||
103
unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml
Normal file
103
unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml
Normal file
@ -0,0 +1,103 @@
|
||||
---
|
||||
lammps_version: 17 Apr 2024
|
||||
tags:
|
||||
date_generated: Tue Jun 18 21:32:14 2024
|
||||
epsilon: 5e-13
|
||||
skip_tests: gpu intel kokkos_omp single
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair dpd/coul/slater/long
|
||||
kspace ewald
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
comm_modify vel yes
|
||||
post_commands: ! |
|
||||
kspace_style ewald 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
kspace_modify compute no
|
||||
input_file: in.fourmol
|
||||
pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0
|
||||
pair_coeff: ! |
|
||||
* * 0.4 4.0 yes
|
||||
1 1 0.4 4.0 yes
|
||||
2 2 0.1 2.0 no
|
||||
2 4 0.1 1.0
|
||||
3 3 0.4 3.2 yes
|
||||
4 4 0.3 3.1 yes
|
||||
5 5 0.3 3.1 yes
|
||||
extract: ! |
|
||||
cut_coul 0
|
||||
lamda 0
|
||||
a0 2
|
||||
gamma 2
|
||||
natoms: 29
|
||||
init_vdwl: 50.81607024833933
|
||||
init_coul: 246.30486150616926
|
||||
init_stress: ! |2-
|
||||
3.8847917252197334e+01 6.0909421169945198e+01 1.3177337627459440e+01 -2.5125674673037557e-01 -2.6831071031318483e+01 -1.5576430133730318e+01
|
||||
init_forces: ! |2
|
||||
1 1.7431218673076398e+00 -3.3508607597652662e-01 -2.4777022847678101e+00
|
||||
2 4.3303449895107429e+00 -4.7270196423904629e+00 8.9179383719117788e-01
|
||||
3 -3.0026241136767506e-01 1.4898682537669559e+00 -2.9373470062765152e+00
|
||||
4 5.2673340332969785e+00 -4.7092409943919726e+00 -1.4235077704192447e+00
|
||||
5 -6.8022719083087080e-01 5.7354131392205714e+00 -3.4748110565769061e+00
|
||||
6 -3.8215670358728731e+00 2.7445299161598462e+00 -2.7043379570240411e+00
|
||||
7 -3.3428118289029851e+00 2.6368994495618775e-01 4.1564102694578011e+00
|
||||
8 -7.7861329310896457e+00 8.2082649420572917e-01 4.8567883896169803e+00
|
||||
9 3.1057899939121918e+00 -3.9223414133714560e+00 8.4873882988538636e+00
|
||||
10 -4.1521241974355734e+00 2.6307631121111197e-01 3.4593985187994503e+00
|
||||
11 1.8308032335061764e+00 2.2688626790466668e+00 2.1488881927591183e-01
|
||||
12 -3.8361154861853802e-01 9.7381188622448867e-01 -2.9002001998530074e+00
|
||||
13 3.7110360694271507e+00 -6.0293319508894081e+00 -3.2353735026836565e+00
|
||||
14 -7.1298424060686427e-01 2.4558730338472174e+00 -1.4114476204389881e+00
|
||||
15 6.4421713828496296e-01 2.6560445474171779e+00 4.1805189129601663e+00
|
||||
16 2.4609814411173456e+00 1.0005691236622609e+00 -1.3310794681660751e+00
|
||||
17 4.3419008357709892e+00 3.5242769399360668e-01 -3.0595452598808506e+00
|
||||
18 -8.6307586369950978e-02 8.2040370677288337e+00 -5.3929118878835798e+00
|
||||
19 6.1879926571299937e-01 2.5540397129551908e+00 1.5642703712618800e+00
|
||||
20 -3.0582098014826045e+00 -4.2726657137759743e+00 3.7804333126216734e+00
|
||||
21 3.4138725239637657e+00 -2.8998556794986174e+00 -3.3216284249543198e+00
|
||||
22 8.3753401659388671e-01 6.0848461632864803e-01 5.5206263511303710e-01
|
||||
23 1.6137939864950199e+00 -1.9075657957633927e+00 -1.1740851854919403e+00
|
||||
24 -9.2620994683392499e-01 -3.2450229700911435e+00 -8.0867271168075465e+00
|
||||
25 -1.3940090389654722e+00 5.2843663545938764e+00 3.5772359574449069e+00
|
||||
26 3.9218467465706744e-02 1.1015801783435457e+00 1.8824821245496248e+00
|
||||
27 -2.4611420161719555e+00 -1.9453626284928394e+00 -3.3205056628962853e-01
|
||||
28 1.4062959703817013e+00 -1.5914533664642678e+00 2.6909036096293515e+00
|
||||
29 -6.2594440581983282e+00 -3.1925547225558533e+00 2.9681802507382837e+00
|
||||
run_vdwl: 50.80969849155796
|
||||
run_coul: 246.30257595743123
|
||||
run_stress: ! |2-
|
||||
2.5169432057277767e+01 1.3291837479686518e+02 7.8314082956801457e+01 1.4188397409481186e+00 4.7717966551748061e+00 -6.3215212489343497e-01
|
||||
run_forces: ! |2
|
||||
1 -6.3863580151106092e-01 6.6929475226486339e+00 3.7704563748664892e+00
|
||||
2 -4.3037556793948211e+00 9.5723509028532272e-02 -2.0030241717125286e+00
|
||||
3 -1.2783833512172147e+00 1.7381921345191331e+00 -6.4662583653508925e+00
|
||||
4 2.4827815076802873e+00 1.3730024199636431e-01 -2.0006851631917272e-01
|
||||
5 4.7603332815631365e+00 -2.2528146831857900e+00 -3.4274535000597357e+00
|
||||
6 -1.2817868583433294e+00 -5.9968609698691075e+00 -3.2762169423954415e+00
|
||||
7 -6.6867815106826880e+00 -7.6943923258643654e-01 -2.6780134761760793e-01
|
||||
8 -3.3343023480304996e+00 6.4339698400391008e+00 -6.4172530505932164e+00
|
||||
9 -3.8353029345585190e+00 9.8394636146294001e+00 1.9174283216744969e+00
|
||||
10 -2.7100348949081012e+00 1.4548533898989857e-01 -7.4888242419930628e-01
|
||||
11 -3.5716272980494614e+00 -5.6333424874513238e-01 -1.7669409895579073e+00
|
||||
12 8.7749889216756269e+00 -3.0182112894280873e+00 2.3328096163511405e+00
|
||||
13 -7.1201394227081138e+00 8.5405234502858711e+00 4.5843737570467056e+00
|
||||
14 -8.7413969567458588e-02 -3.7153733247848848e+00 -3.2874441379609167e+00
|
||||
15 4.3120572612995609e+00 1.7256832039357071e+00 3.3428599179267393e-01
|
||||
16 3.8021838909677803e+00 -1.3766365519719326e+01 2.2813835507927651e+00
|
||||
17 4.9734505785815566e+00 -2.4146919042613795e+00 1.8287742974940246e+00
|
||||
18 -1.7572559387593672e-03 3.8187261679342619e+00 -1.0584087358440382e+00
|
||||
19 1.0838708527692988e+00 -6.6703633150528441e-01 -4.6973954164255893e-01
|
||||
20 1.1923743451913014e+00 1.7419734493475330e+00 -3.6369159702300224e-01
|
||||
21 2.3316248125417141e+00 -1.0849270685777668e+00 -3.2073997386907678e+00
|
||||
22 2.6135216134985972e+00 -1.1025272637629011e+00 4.8873485142461329e-02
|
||||
23 -1.2854577922712009e+00 -2.9253148869589518e+00 -4.6563146954583601e-01
|
||||
24 -1.4021980080098731e-01 1.9672435672875048e+00 3.1379645935988041e+00
|
||||
25 1.9085702323304496e+00 5.2270676739892066e+00 7.3556254244703823e+00
|
||||
26 8.7357677171207004e-01 -1.1308292622526788e+00 -8.0741590972110988e-01
|
||||
27 -1.1543680887940906e+00 -9.4513879574846338e-01 1.0062759048570287e+00
|
||||
28 2.3730888896530073e+00 -1.9664779055036602e-01 1.0051483653476245e+00
|
||||
29 -4.0524559526880868e+00 -7.5547871426945932e+00 4.6302307547994435e+00
|
||||
...
|
||||
100
unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml
Normal file
100
unittest/force-styles/tests/mol-pair-hybrid_molecular.yaml
Normal file
@ -0,0 +1,100 @@
|
||||
---
|
||||
lammps_version: 17 Apr 2024
|
||||
tags:
|
||||
date_generated: Sun Jun 9 11:41:13 2024
|
||||
epsilon: 1e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair lj/cut
|
||||
pair hybrid/molecular
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify shift yes
|
||||
input_file: in.fourmol
|
||||
pair_style: hybrid/molecular lj/cut 8.0 lj/cut 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 lj/cut 1 0.02 2.5
|
||||
2 2 lj/cut 1 0.005 1.0
|
||||
2 4 lj/cut 1 0.005 0.5
|
||||
3 3 lj/cut 1 0.02 3.2
|
||||
4 4 lj/cut 1 0.015 3.1
|
||||
5 5 lj/cut 1 0.015 3.1
|
||||
1 1 lj/cut 2 0.02 2.5
|
||||
2 2 lj/cut 2 0.005 1.0
|
||||
2 4 lj/cut 2 0.005 0.5
|
||||
3 3 lj/cut 2 0.02 3.2
|
||||
4 4 lj/cut 2 0.015 3.1
|
||||
5 5 lj/cut 2 0.015 3.1
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 749.2470096189497
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.1793857186503237e+03 2.1988957679770601e+03 4.6653994738862348e+03 -7.5956544622684351e+02 2.4751393539193327e+01 6.6652061873806679e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3333390274530565e+01 2.6994567613591136e+02 3.3272827850621587e+02
|
||||
2 1.5828554630423909e+02 1.3025008843536872e+02 -1.8629682358915150e+02
|
||||
3 -1.3528903744071786e+02 -3.8704313350789641e+02 -1.4568978426110147e+02
|
||||
4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292400e+00
|
||||
5 -2.5176757267276137e+00 -4.0521510680612876e+00 1.2152704057983799e+01
|
||||
6 -8.3190665562047559e+02 9.6394165349388811e+02 1.1509101492424440e+03
|
||||
7 5.8203416066164465e+01 -3.3609013622052356e+02 -1.7179626006587687e+03
|
||||
8 1.4451392646293456e+02 -1.0927476052490437e+02 3.9990594285329479e+02
|
||||
9 7.9156945283109025e+01 8.5273009784086469e+01 3.5032175698457496e+02
|
||||
10 5.3118875219106917e+02 -6.1040990846582008e+02 -1.8355872692632028e+02
|
||||
11 -2.3530157265571860e+00 -5.9077640075588906e+00 -9.6590723956614433e+00
|
||||
12 1.7527155197359406e+01 1.0633119514682473e+01 -7.9254397903886158e+00
|
||||
13 8.0986409580712841e+00 -3.2098088269317300e+00 -1.4896399871387667e-01
|
||||
14 -3.3852721291218524e+00 6.8636181224987947e-01 -8.7507190862837803e+00
|
||||
15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840623e+00
|
||||
16 4.6326331471561195e+02 -3.3087730492363477e+02 -1.1893030175606582e+03
|
||||
17 -4.5334322060634048e+02 3.1554297967975305e+02 1.2058423415744451e+03
|
||||
18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02
|
||||
19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03
|
||||
20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04
|
||||
21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02
|
||||
22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02
|
||||
23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01
|
||||
24 3.6591423637378952e+01 -2.1181597497621908e+02 1.1218307103182993e+02
|
||||
25 -1.4851496072162067e+02 2.3907129270267117e+01 -1.2485640694398953e+02
|
||||
26 1.1191134671510581e+02 1.8789783424990625e+02 1.2650143102803206e+01
|
||||
27 5.1810412832328005e+01 -2.2705468907750404e+02 9.0849153441059272e+01
|
||||
28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216493e+02
|
||||
29 1.2861063251415737e+02 1.4952718246094852e+02 3.1216040111076957e+01
|
||||
run_vdwl: 719.4532389988315
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.1330157554553725e+03 2.1547730555430494e+03 4.3976512412988704e+03 -7.3873325485023713e+02 4.1743707190785464e+01 6.2788040986774649e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0299419744961813e+01 2.6686193379336868e+02 3.2358785871037435e+02
|
||||
2 1.5298617928501707e+02 1.2596516341411086e+02 -1.7961292655320207e+02
|
||||
3 -1.3353630670276331e+02 -3.7923748676909099e+02 -1.4291839777232488e+02
|
||||
4 -7.8374717836014449e+00 2.1276610789788282e+00 -5.5845014473593917e+00
|
||||
5 -2.5014258629959465e+00 -4.0250131424457543e+00 1.2103512372172734e+01
|
||||
6 -8.0681466162480240e+02 9.2165651041424792e+02 1.0270802401119468e+03
|
||||
7 5.5780302775854636e+01 -3.1117544157318952e+02 -1.5746997989226002e+03
|
||||
8 1.3452983973683914e+02 -1.0064660034658647e+02 3.8851792520911863e+02
|
||||
9 7.6746213900459239e+01 8.2501469902247337e+01 3.3944351209160595e+02
|
||||
10 5.2128033526109800e+02 -5.9920098832868109e+02 -1.8126029871233905e+02
|
||||
11 -2.3573118088794365e+00 -5.8616944553482799e+00 -9.6049808813641686e+00
|
||||
12 1.7503975897697526e+01 1.0626930302269722e+01 -8.0603160114673926e+00
|
||||
13 8.0530313324242382e+00 -3.1756495175042607e+00 -1.4618315691984204e-01
|
||||
14 -3.3416065166863160e+00 6.6492606318663194e-01 -8.6345131440736740e+00
|
||||
15 -2.2253843262483208e-01 8.5025661635305205e+00 3.0369735873547175e+00
|
||||
16 4.3476329769010198e+02 -3.1171099668258080e+02 -1.1135222104230593e+03
|
||||
17 -4.2469864617016134e+02 2.9615424659116553e+02 1.1302578406458213e+03
|
||||
18 -1.8849988250623853e-02 -3.3371648038832503e-02 3.0986306282264790e-02
|
||||
19 3.0940278115793517e-04 -2.4634536779368854e-04 1.7433360016754921e-03
|
||||
20 -9.8648131231171901e-04 -1.0112587092668940e-03 3.6932949186791977e-04
|
||||
21 -7.0490777148272102e+01 -7.9749189729874402e+01 2.2171013458550721e+02
|
||||
22 -1.0638722739944252e+02 -2.5949513934649758e+01 -1.6645597092015180e+02
|
||||
23 1.7686805727889882e+02 1.0571023691370021e+02 -5.5243362166860535e+01
|
||||
24 3.8206035227327128e+01 -2.1022829679057401e+02 1.1260716393332925e+02
|
||||
25 -1.4918888258035886e+02 2.3762162241718102e+01 -1.2549193847418989e+02
|
||||
26 1.1097064525776705e+02 1.8645512086371158e+02 1.2861565481437628e+01
|
||||
27 5.0800867695850577e+01 -2.2296598219372004e+02 8.8607407764830413e+01
|
||||
28 -1.7694198509380672e+02 7.6029979926844575e+01 -1.1950523558040683e+02
|
||||
29 1.2614900659680345e+02 1.4694257504728049e+02 3.0893400701043564e+01
|
||||
...
|
||||
@ -0,0 +1,119 @@
|
||||
---
|
||||
lammps_version: 17 Apr 2024
|
||||
tags:
|
||||
date_generated: Sun Jun 9 11:41:13 2024
|
||||
epsilon: 1e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair lj/cut
|
||||
pair morse
|
||||
pair hybrid/molecular
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify mix arithmetic
|
||||
pair_modify shift yes
|
||||
input_file: in.fourmol
|
||||
pair_style: hybrid/molecular lj/cut 8.0 morse 8.0
|
||||
pair_coeff: ! |
|
||||
1 1 lj/cut 0.02 2.5
|
||||
1 2 lj/cut 0.01 1.75
|
||||
1 3 lj/cut 0.02 2.85
|
||||
1 4 lj/cut 0.01732050807568877293 2.8
|
||||
1 5 lj/cut 0.01732050807568877293 2.8
|
||||
2 2 lj/cut 0.005 1.0
|
||||
2 3 lj/cut 0.01 2.1
|
||||
2 4 lj/cut 0.005 0.5
|
||||
2 5 lj/cut 0.00866025403784438646 2.05
|
||||
3 3 lj/cut 0.02 3.2
|
||||
3 4 lj/cut 0.01732050807568877293 3.15
|
||||
3 5 lj/cut 0.01732050807568877293 3.15
|
||||
4 4 lj/cut 0.015 3.1
|
||||
4 5 lj/cut 0.015 3.1
|
||||
5 5 lj/cut 0.015 3.1
|
||||
1 1 morse 0.0202798941614106 2.78203488021395 2.725417159299
|
||||
1 2 morse 0.0101167811264648 3.9793050302425 1.90749569018897
|
||||
1 3 morse 0.0202934330695928 2.43948720203264 3.10711749999622
|
||||
1 4 morse 0.0175731334238374 2.48316585521317 3.05258880102438
|
||||
1 5 morse 0.0175731334238374 2.48316585521317 3.05258880102438
|
||||
2 2 morse 0.00503064360487288 6.98433077606902 1.08960295117864
|
||||
2 3 morse 0.0101296013842819 3.31380153807866 2.28919067558352
|
||||
2 4 morse 0.00497405122588691 14.0508902925745 0.544416409093563
|
||||
2 5 morse 0.00877114211614446 3.39491256196178 2.23466262511073
|
||||
3 3 morse 0.0203039874239943 2.17204344301477 3.48881895084762
|
||||
3 4 morse 0.0175825321440736 2.20660439192238 3.43428999287994
|
||||
3 5 morse 0.0175825321440736 2.20660439192238 3.43428999287994
|
||||
4 4 morse 0.0152259201379927 2.24227873774009 3.37976131582396
|
||||
4 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396
|
||||
5 5 morse 0.0152259201379927 2.24227873774009 3.37976131582396
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 642.2857035487534
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.5446101412530770e+03 1.7762864877230827e+03 4.3406629723991382e+03 -2.4168966825090698e+02 -4.2399281241000449e+02 1.0313398732648857e+03
|
||||
init_forces: ! |2
|
||||
1 -2.3337658999820331e+01 2.6994849929388920e+02 3.3272731927204762e+02
|
||||
2 1.5828475525620013e+02 1.3025198646645657e+02 -1.8629727921784635e+02
|
||||
3 -1.3530883593401191e+02 -3.8702990176780906e+02 -1.4568955729804821e+02
|
||||
4 -7.8720974048138279e+00 2.1357285334450031e+00 -5.5956697614574145e+00
|
||||
5 -2.5179872246085657e+00 -4.0521698308193113e+00 1.2152426584580066e+01
|
||||
6 -1.0627539753780246e+02 3.7096636535889553e+02 1.6577829288882351e+03
|
||||
7 6.2545311732649182e+01 -3.3857732069504033e+02 -1.7085638850072914e+03
|
||||
8 -5.8544805218664203e+02 4.8619364551174579e+02 -1.1637016110669298e+02
|
||||
9 7.9157108381891348e+01 8.5271268694585373e+01 3.5031950365280102e+02
|
||||
10 5.3119792393751504e+02 -6.1042010285634149e+02 -1.8355328074325874e+02
|
||||
11 -2.3525975498215241e+00 -5.9087312467830966e+00 -9.6592450379633981e+00
|
||||
12 1.7514418718210869e+01 1.0633490551535797e+01 -7.9269392455530774e+00
|
||||
13 8.0989976759274995e+00 -3.2092537736156967e+00 -1.4857368826935238e-01
|
||||
14 -3.3831155658252769e+00 6.8583230320825528e-01 -8.7521044176224088e+00
|
||||
15 -2.0078689909299524e-01 8.4842702953333049e+00 3.0127255727602438e+00
|
||||
16 4.6326713730462569e+02 -3.3088113342819690e+02 -1.1892994362776039e+03
|
||||
17 -4.5333858978430715e+02 3.1553830929611308e+02 1.2058459850635415e+03
|
||||
18 -2.0452760511035117e-02 -3.1643654311568722e-02 2.7038063904994043e-02
|
||||
19 6.7683676563436612e-04 5.5257878746558435e-04 3.4368881128008698e-04
|
||||
20 -7.2687428125721442e-04 -6.4369255876917293e-04 -7.3055429537143658e-05
|
||||
21 -7.1559739956792001e+01 -8.1623086552077027e+01 2.2588907386171752e+02
|
||||
22 -1.0808827580116072e+02 -2.6193999003846525e+01 -1.6957935616989226e+02
|
||||
23 1.7964485683675787e+02 1.0782085824265097e+02 -5.6306005220676077e+01
|
||||
24 3.6592705490564995e+01 -2.1181065162415683e+02 1.1218892889291895e+02
|
||||
25 -1.4851386780240065e+02 2.3908077402265249e+01 -1.2485428291933182e+02
|
||||
26 1.1191162087301427e+02 1.8789805761651786e+02 1.2650515090480996e+01
|
||||
27 5.1805674347396028e+01 -2.2705907095144718e+02 9.0852216146745278e+01
|
||||
28 -1.8041330407833553e+02 7.7533936594765862e+01 -1.2206953762508090e+02
|
||||
29 1.2861029896870866e+02 1.4952683033680830e+02 3.1216382013473979e+01
|
||||
run_vdwl: 612.532027437114
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.5079612443981077e+03 1.7300922919292559e+03 4.0645404509935297e+03 -2.2501656863720930e+02 -3.8440649220519191e+02 9.6872117407090468e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0303664163328520e+01 2.6686344032747223e+02 3.2358595259116754e+02
|
||||
2 1.5298537986232245e+02 1.2596704781215615e+02 -1.7961336269199933e+02
|
||||
3 -1.3340899705451542e+02 -3.7937983996408559e+02 -1.4304731523709151e+02
|
||||
4 -7.8384621494638589e+00 2.1283385602122546e+00 -5.5847156581558837e+00
|
||||
5 -2.5017213737297879e+00 -4.0250398342732856e+00 1.2103221315331954e+01
|
||||
6 -1.0069389067343234e+02 3.4070704568948952e+02 1.4995989516904360e+03
|
||||
7 5.6637967265264535e+01 -3.0800622792471370e+02 -1.5506690902144287e+03
|
||||
8 -5.6211472712331181e+02 4.6807109251305587e+02 -1.0712697415342610e+02
|
||||
9 7.6069407842570087e+01 8.0619386602314336e+01 3.3418245682682038e+02
|
||||
10 5.1153094792744940e+02 -5.8811350830044319e+02 -1.7678443640175220e+02
|
||||
11 -2.3568347685072353e+00 -5.8621926046697821e+00 -9.6044928327397194e+00
|
||||
12 1.7464493846680174e+01 1.0623724119993449e+01 -8.0428896399820058e+00
|
||||
13 8.0533880511151636e+00 -3.1750913604087598e+00 -1.4579751155151741e-01
|
||||
14 -3.3394709175794697e+00 6.6440083564233665e-01 -8.6358918170724337e+00
|
||||
15 -2.1889102849274136e-01 8.5021207266300767e+00 3.0365920030191385e+00
|
||||
16 4.3476429812120438e+02 -3.1171100998816553e+02 -1.1135203700101538e+03
|
||||
17 -4.2469867717957146e+02 2.9615706504039451e+02 1.1302529422580635e+03
|
||||
18 -2.0438484585882859e-02 -3.1629705308846789e-02 2.7018991453856001e-02
|
||||
19 6.6852492737214141e-04 5.4625495751892833e-04 3.4152455215868423e-04
|
||||
20 -7.1620896561888831e-04 -6.3500663583982407e-04 -7.1700429767679216e-05
|
||||
21 -7.0484355349417541e+01 -7.9756579011007801e+01 2.2170349595393003e+02
|
||||
22 -1.0638710558378827e+02 -2.5949713015442118e+01 -1.6645620880910886e+02
|
||||
23 1.7686828769914484e+02 1.0571007956441812e+02 -5.5243556600722584e+01
|
||||
24 3.8207315780355771e+01 -2.1022299522635379e+02 1.1261302962088173e+02
|
||||
25 -1.4918780612527124e+02 2.3763111781582175e+01 -1.2548982817638399e+02
|
||||
26 1.1097093258138914e+02 1.8645536456663984e+02 1.2861936841695268e+01
|
||||
27 5.0796145560529055e+01 -2.2297034959629724e+02 8.8610475497234873e+01
|
||||
28 -1.7694213444502824e+02 7.6029840540845129e+01 -1.1950515191029582e+02
|
||||
29 1.2614865956603674e+02 1.4694220660200173e+02 3.0893738250707873e+01
|
||||
...
|
||||
@ -580,6 +580,37 @@ create_atoms 1 single &
|
||||
"Press" : 0.0}
|
||||
self.assertDictEqual(self.lmp.last_thermo(), ref)
|
||||
|
||||
def test_extract_setting(self):
|
||||
self.assertEqual(self.lmp.extract_setting("dimension"), 3)
|
||||
self.assertEqual(self.lmp.extract_setting("box_exist"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("kokkos_active"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("kokkos_nthreads"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("kokkos_ngpus"), 0)
|
||||
self.lmp.command("region box block -1 1 -2 2 -3 3")
|
||||
self.lmp.command("create_box 1 box")
|
||||
self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0")
|
||||
self.assertEqual(self.lmp.extract_setting("newton_bond"), 1)
|
||||
self.assertEqual(self.lmp.extract_setting("newton_pair"), 1)
|
||||
self.assertEqual(self.lmp.extract_setting("triclinic"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("universe_rank"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("universe_size"), 1)
|
||||
self.assertEqual(self.lmp.extract_setting("world_rank"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("world_size"), 1)
|
||||
self.assertEqual(self.lmp.extract_setting("triclinic"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("comm_style"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("comm_layout"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("comm_mode"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 0)
|
||||
self.lmp.command("comm_style tiled")
|
||||
self.lmp.command("comm_modify vel yes")
|
||||
self.lmp.command("mass 1 1.0")
|
||||
self.lmp.command("run 0 post no")
|
||||
self.lmp.command("balance 0.1 rcb")
|
||||
self.assertEqual(self.lmp.extract_setting("comm_style"), 1)
|
||||
self.assertEqual(self.lmp.extract_setting("comm_layout"), 2)
|
||||
self.assertEqual(self.lmp.extract_setting("comm_mode"), 0)
|
||||
self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 1)
|
||||
|
||||
def test_extract_global(self):
|
||||
self.lmp.command("region box block -1 1 -2 2 -3 3")
|
||||
self.lmp.command("create_box 1 box")
|
||||
@ -628,6 +659,13 @@ create_atoms 1 single &
|
||||
self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
|
||||
self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])
|
||||
|
||||
# processor grid
|
||||
self.assertEqual(self.lmp.extract_global("procgrid"), [1,1,1])
|
||||
self.lmp.command("comm_style tiled")
|
||||
self.lmp.command("run 0 post no")
|
||||
self.lmp.command("balance 0.1 rcb")
|
||||
self.assertEqual(self.lmp.extract_global("procgrid"), None)
|
||||
|
||||
def test_create_atoms(self):
|
||||
self.lmp.command("boundary f p m")
|
||||
self.lmp.command("region box block 0 10 0 10 0 10")
|
||||
|
||||
@ -119,6 +119,10 @@ class PythonPyLammps(unittest.TestCase):
|
||||
self.assertEqual(self.pylmp.communication.comm_style,'brick')
|
||||
self.assertEqual(self.pylmp.communication.comm_layout,'uniform')
|
||||
self.assertEqual(self.pylmp.communication.nprocs,1)
|
||||
self.assertEqual(self.pylmp.communication.nthreads,1)
|
||||
self.assertEqual(self.pylmp.communication.procgrid,[1,1,1])
|
||||
self.assertEqual(self.pylmp.communication.proc_grid,[1,1,1])
|
||||
self.assertEqual(self.pylmp.communication.ghost_velocity,0)
|
||||
self.assertEqual(len(self.pylmp.computes),3)
|
||||
self.assertEqual(self.pylmp.computes[0]['name'], 'thermo_temp')
|
||||
self.assertEqual(self.pylmp.computes[0]['style'], 'temp')
|
||||
@ -137,6 +141,11 @@ class PythonPyLammps(unittest.TestCase):
|
||||
self.assertEqual(self.pylmp.fixes[0]['group'], 'all')
|
||||
self.pylmp.group('none','empty')
|
||||
self.assertEqual(len(self.pylmp.groups),2)
|
||||
self.pylmp.comm_style('tiled')
|
||||
self.pylmp.mass('*',1.0)
|
||||
self.pylmp.run('0','post','no')
|
||||
self.pylmp.balance(0.1,'rcb')
|
||||
self.assertEqual(self.pylmp.communication.procgrid,None)
|
||||
|
||||
if __name__ == "__main__":
|
||||
unittest.main()
|
||||
|
||||
Reference in New Issue
Block a user