Merge remote-tracking branch 'github/develop' into collected-small-changes
This commit is contained in:
Axel Kohlmeyer
103
unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml
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103
unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml
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@ -0,0 +1,103 @@
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---
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lammps_version: 17 Apr 2024
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tags:
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date_generated: Tue Jun 18 21:32:14 2024
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epsilon: 5e-13
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skip_tests: gpu intel kokkos_omp single
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prerequisites: ! |
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atom full
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pair dpd/coul/slater/long
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kspace ewald
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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comm_modify vel yes
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post_commands: ! |
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0
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pair_coeff: ! |
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* * 0.4 4.0 yes
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1 1 0.4 4.0 yes
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2 2 0.1 2.0 no
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2 4 0.1 1.0
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3 3 0.4 3.2 yes
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4 4 0.3 3.1 yes
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5 5 0.3 3.1 yes
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extract: ! |
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cut_coul 0
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lamda 0
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a0 2
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gamma 2
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natoms: 29
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init_vdwl: 50.81607024833933
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init_coul: 246.30486150616926
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init_stress: ! |2-
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3.8847917252197334e+01 6.0909421169945198e+01 1.3177337627459440e+01 -2.5125674673037557e-01 -2.6831071031318483e+01 -1.5576430133730318e+01
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init_forces: ! |2
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1 1.7431218673076398e+00 -3.3508607597652662e-01 -2.4777022847678101e+00
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2 4.3303449895107429e+00 -4.7270196423904629e+00 8.9179383719117788e-01
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3 -3.0026241136767506e-01 1.4898682537669559e+00 -2.9373470062765152e+00
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4 5.2673340332969785e+00 -4.7092409943919726e+00 -1.4235077704192447e+00
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5 -6.8022719083087080e-01 5.7354131392205714e+00 -3.4748110565769061e+00
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6 -3.8215670358728731e+00 2.7445299161598462e+00 -2.7043379570240411e+00
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7 -3.3428118289029851e+00 2.6368994495618775e-01 4.1564102694578011e+00
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8 -7.7861329310896457e+00 8.2082649420572917e-01 4.8567883896169803e+00
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9 3.1057899939121918e+00 -3.9223414133714560e+00 8.4873882988538636e+00
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10 -4.1521241974355734e+00 2.6307631121111197e-01 3.4593985187994503e+00
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11 1.8308032335061764e+00 2.2688626790466668e+00 2.1488881927591183e-01
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12 -3.8361154861853802e-01 9.7381188622448867e-01 -2.9002001998530074e+00
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13 3.7110360694271507e+00 -6.0293319508894081e+00 -3.2353735026836565e+00
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14 -7.1298424060686427e-01 2.4558730338472174e+00 -1.4114476204389881e+00
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15 6.4421713828496296e-01 2.6560445474171779e+00 4.1805189129601663e+00
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16 2.4609814411173456e+00 1.0005691236622609e+00 -1.3310794681660751e+00
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17 4.3419008357709892e+00 3.5242769399360668e-01 -3.0595452598808506e+00
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18 -8.6307586369950978e-02 8.2040370677288337e+00 -5.3929118878835798e+00
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19 6.1879926571299937e-01 2.5540397129551908e+00 1.5642703712618800e+00
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20 -3.0582098014826045e+00 -4.2726657137759743e+00 3.7804333126216734e+00
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21 3.4138725239637657e+00 -2.8998556794986174e+00 -3.3216284249543198e+00
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22 8.3753401659388671e-01 6.0848461632864803e-01 5.5206263511303710e-01
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23 1.6137939864950199e+00 -1.9075657957633927e+00 -1.1740851854919403e+00
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24 -9.2620994683392499e-01 -3.2450229700911435e+00 -8.0867271168075465e+00
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25 -1.3940090389654722e+00 5.2843663545938764e+00 3.5772359574449069e+00
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26 3.9218467465706744e-02 1.1015801783435457e+00 1.8824821245496248e+00
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27 -2.4611420161719555e+00 -1.9453626284928394e+00 -3.3205056628962853e-01
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28 1.4062959703817013e+00 -1.5914533664642678e+00 2.6909036096293515e+00
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29 -6.2594440581983282e+00 -3.1925547225558533e+00 2.9681802507382837e+00
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run_vdwl: 50.80969849155796
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run_coul: 246.30257595743123
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run_stress: ! |2-
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2.5169432057277767e+01 1.3291837479686518e+02 7.8314082956801457e+01 1.4188397409481186e+00 4.7717966551748061e+00 -6.3215212489343497e-01
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run_forces: ! |2
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1 -6.3863580151106092e-01 6.6929475226486339e+00 3.7704563748664892e+00
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2 -4.3037556793948211e+00 9.5723509028532272e-02 -2.0030241717125286e+00
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3 -1.2783833512172147e+00 1.7381921345191331e+00 -6.4662583653508925e+00
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4 2.4827815076802873e+00 1.3730024199636431e-01 -2.0006851631917272e-01
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5 4.7603332815631365e+00 -2.2528146831857900e+00 -3.4274535000597357e+00
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6 -1.2817868583433294e+00 -5.9968609698691075e+00 -3.2762169423954415e+00
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7 -6.6867815106826880e+00 -7.6943923258643654e-01 -2.6780134761760793e-01
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8 -3.3343023480304996e+00 6.4339698400391008e+00 -6.4172530505932164e+00
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9 -3.8353029345585190e+00 9.8394636146294001e+00 1.9174283216744969e+00
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10 -2.7100348949081012e+00 1.4548533898989857e-01 -7.4888242419930628e-01
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11 -3.5716272980494614e+00 -5.6333424874513238e-01 -1.7669409895579073e+00
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12 8.7749889216756269e+00 -3.0182112894280873e+00 2.3328096163511405e+00
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13 -7.1201394227081138e+00 8.5405234502858711e+00 4.5843737570467056e+00
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14 -8.7413969567458588e-02 -3.7153733247848848e+00 -3.2874441379609167e+00
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15 4.3120572612995609e+00 1.7256832039357071e+00 3.3428599179267393e-01
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16 3.8021838909677803e+00 -1.3766365519719326e+01 2.2813835507927651e+00
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17 4.9734505785815566e+00 -2.4146919042613795e+00 1.8287742974940246e+00
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18 -1.7572559387593672e-03 3.8187261679342619e+00 -1.0584087358440382e+00
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19 1.0838708527692988e+00 -6.6703633150528441e-01 -4.6973954164255893e-01
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20 1.1923743451913014e+00 1.7419734493475330e+00 -3.6369159702300224e-01
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21 2.3316248125417141e+00 -1.0849270685777668e+00 -3.2073997386907678e+00
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22 2.6135216134985972e+00 -1.1025272637629011e+00 4.8873485142461329e-02
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23 -1.2854577922712009e+00 -2.9253148869589518e+00 -4.6563146954583601e-01
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24 -1.4021980080098731e-01 1.9672435672875048e+00 3.1379645935988041e+00
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25 1.9085702323304496e+00 5.2270676739892066e+00 7.3556254244703823e+00
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26 8.7357677171207004e-01 -1.1308292622526788e+00 -8.0741590972110988e-01
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27 -1.1543680887940906e+00 -9.4513879574846338e-01 1.0062759048570287e+00
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28 2.3730888896530073e+00 -1.9664779055036602e-01 1.0051483653476245e+00
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29 -4.0524559526880868e+00 -7.5547871426945932e+00 4.6302307547994435e+00
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...
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@ -580,6 +580,37 @@ create_atoms 1 single &
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"Press" : 0.0}
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self.assertDictEqual(self.lmp.last_thermo(), ref)
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def test_extract_setting(self):
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self.assertEqual(self.lmp.extract_setting("dimension"), 3)
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self.assertEqual(self.lmp.extract_setting("box_exist"), 0)
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self.assertEqual(self.lmp.extract_setting("kokkos_active"), 0)
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self.assertEqual(self.lmp.extract_setting("kokkos_nthreads"), 0)
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self.assertEqual(self.lmp.extract_setting("kokkos_ngpus"), 0)
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self.lmp.command("region box block -1 1 -2 2 -3 3")
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self.lmp.command("create_box 1 box")
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self.lmp.command("special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0")
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self.assertEqual(self.lmp.extract_setting("newton_bond"), 1)
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self.assertEqual(self.lmp.extract_setting("newton_pair"), 1)
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self.assertEqual(self.lmp.extract_setting("triclinic"), 0)
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self.assertEqual(self.lmp.extract_setting("universe_rank"), 0)
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self.assertEqual(self.lmp.extract_setting("universe_size"), 1)
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self.assertEqual(self.lmp.extract_setting("world_rank"), 0)
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self.assertEqual(self.lmp.extract_setting("world_size"), 1)
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self.assertEqual(self.lmp.extract_setting("triclinic"), 0)
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self.assertEqual(self.lmp.extract_setting("comm_style"), 0)
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self.assertEqual(self.lmp.extract_setting("comm_layout"), 0)
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self.assertEqual(self.lmp.extract_setting("comm_mode"), 0)
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self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 0)
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self.lmp.command("comm_style tiled")
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self.lmp.command("comm_modify vel yes")
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self.lmp.command("mass 1 1.0")
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self.lmp.command("run 0 post no")
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self.lmp.command("balance 0.1 rcb")
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self.assertEqual(self.lmp.extract_setting("comm_style"), 1)
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self.assertEqual(self.lmp.extract_setting("comm_layout"), 2)
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self.assertEqual(self.lmp.extract_setting("comm_mode"), 0)
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self.assertEqual(self.lmp.extract_setting("ghost_velocity"), 1)
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def test_extract_global(self):
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self.lmp.command("region box block -1 1 -2 2 -3 3")
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self.lmp.command("create_box 1 box")
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@ -628,6 +659,13 @@ create_atoms 1 single &
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self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
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self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])
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# processor grid
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self.assertEqual(self.lmp.extract_global("procgrid"), [1,1,1])
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self.lmp.command("comm_style tiled")
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self.lmp.command("run 0 post no")
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self.lmp.command("balance 0.1 rcb")
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self.assertEqual(self.lmp.extract_global("procgrid"), None)
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def test_create_atoms(self):
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self.lmp.command("boundary f p m")
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self.lmp.command("region box block 0 10 0 10 0 10")
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@ -119,6 +119,10 @@ class PythonPyLammps(unittest.TestCase):
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self.assertEqual(self.pylmp.communication.comm_style,'brick')
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self.assertEqual(self.pylmp.communication.comm_layout,'uniform')
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self.assertEqual(self.pylmp.communication.nprocs,1)
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self.assertEqual(self.pylmp.communication.nthreads,1)
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self.assertEqual(self.pylmp.communication.procgrid,[1,1,1])
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self.assertEqual(self.pylmp.communication.proc_grid,[1,1,1])
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self.assertEqual(self.pylmp.communication.ghost_velocity,0)
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self.assertEqual(len(self.pylmp.computes),3)
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self.assertEqual(self.pylmp.computes[0]['name'], 'thermo_temp')
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self.assertEqual(self.pylmp.computes[0]['style'], 'temp')
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@ -137,6 +141,11 @@ class PythonPyLammps(unittest.TestCase):
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self.assertEqual(self.pylmp.fixes[0]['group'], 'all')
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self.pylmp.group('none','empty')
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self.assertEqual(len(self.pylmp.groups),2)
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self.pylmp.comm_style('tiled')
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self.pylmp.mass('*',1.0)
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self.pylmp.run('0','post','no')
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self.pylmp.balance(0.1,'rcb')
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self.assertEqual(self.pylmp.communication.procgrid,None)
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if __name__ == "__main__":
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unittest.main()
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