added a unit test
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farrelljd
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unittest/force-styles/tests/angle-mwlc.yaml
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89
unittest/force-styles/tests/angle-mwlc.yaml
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---
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lammps_version: 19 Nov 2024
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tags: generated
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date_generated: Fri Jan 10 13:54:41 2025
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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angle mwlc
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: mwlc
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angle_coeff: ! |
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* 6.0 0.6 15.0 300.0
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equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
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extract: ! |
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k1 1
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k2 1
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mu 1
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temp 1
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natoms: 29
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init_energy: 115.97311255470154
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init_stress: ! |2-
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1.0785144954758131e+01 -5.1561329771224154e+00 -5.6290119776357184e+00 1.7509753155291005e+01 8.4620050528315804e+00 5.4460179571966592e+00
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init_forces: ! |2
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1 2.0049292277552344e+00 -3.4967838538707023e+00 -7.7679149207041780e+00
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2 5.2379550897725657e-01 4.2410446627574743e+00 3.4103186723411198e+00
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3 -2.6364713466403744e+00 1.7646356480410195e+00 6.7422761915790446e+00
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4 5.9780828166032607e-01 -1.0977711474862293e+00 -1.2762851805838284e+00
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5 2.7519993963547762e-02 -1.3655215729181727e+00 -4.0557483263144212e-01
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6 -1.4407532935169898e-01 -1.5931923885520087e+00 -1.8663167177332292e+00
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7 -4.1794796128320089e-01 4.1379756743889873e-01 -9.9274508603132139e-02
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8 8.6885282425298183e-01 2.9273693794680500e-01 3.9875384936490477e+00
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9 -7.4989162989673552e-01 1.9120936074864758e-02 1.6480002237326197e-01
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10 4.5851731938743301e+00 5.1383619725146579e-01 -7.8986229128522627e+00
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11 -1.3361238263371962e+00 -1.6154590769980759e+00 1.3132946273952864e+00
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12 -9.8353444089007258e-01 5.7660344986117273e-01 -1.6760444984003993e+00
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13 4.8213326840430115e-02 7.5476102608997231e-02 9.7662630040726750e-01
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14 1.7020627463903515e-01 -4.9418713351985666e-02 -6.9510195676192543e-02
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15 5.7466130382222369e-01 -3.0791486600816609e-01 9.0601148952989252e-01
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16 -5.6604535775268596e+00 5.0708111379184277e+00 1.7013150451815964e+00
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17 2.5273381761407760e+00 -3.4420010207137852e+00 1.8573629247281453e+00
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18 2.0828420935010161e-01 2.1765636018344789e+00 -8.8331994782253780e+00
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19 -2.5502877667816710e+00 -3.1771408888391202e+00 3.7828819753880119e+00
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20 2.3420035574315694e+00 1.0005772870046410e+00 5.0503175028373661e+00
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21 2.2520112617177057e+00 2.8191460010961373e+00 -8.4251146760580085e+00
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22 -4.0101778142198494e+00 -2.7341370977288624e+00 2.9783951433938527e+00
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23 1.7581665525021437e+00 -8.5008903367275068e-02 5.4467195326641562e+00
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24 -1.9792115156439898e+00 7.6933124498060685e+00 -4.5803031378051688e+00
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25 -1.5876110942732853e+00 -5.3190980720841390e+00 8.6990568523236744e-01
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26 3.5668226099172751e+00 -2.3742143777219300e+00 3.7103974525728014e+00
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27 -1.0535801895693373e+00 8.6490680045193269e+00 -2.9461596365031912e+00
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28 -2.3037157984215133e+00 -5.1714048596555164e+00 1.2013129729191907e-01
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29 3.3572959879908506e+00 -3.4776631448638109e+00 2.8260283392112724e+00
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run_energy: 115.88929660500146
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run_stress: ! |2-
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1.0741962021125900e+01 -5.1494210571452070e+00 -5.5925409639806976e+00 1.7499135911989786e+01 8.4401379697723158e+00 5.4365488644723161e+00
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run_forces: ! |2
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1 2.0024084967323734e+00 -3.4852712888973301e+00 -7.7681384109278948e+00
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2 5.1802520314744682e-01 4.2290273746409701e+00 3.4156643023763298e+00
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3 -2.6176139409651311e+00 1.7481727755506558e+00 6.7276571726932186e+00
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4 5.9646423832275675e-01 -1.0896302596160039e+00 -1.2658946496090273e+00
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5 2.0626395368878558e-02 -1.3553597325783064e+00 -4.0428709993242351e-01
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6 -1.5043849290340794e-01 -1.6020934387436645e+00 -1.8709909377854954e+00
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7 -4.1644858135120844e-01 4.1712949378864117e-01 -1.0014611176127630e-01
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8 8.7761514222742898e-01 2.9932822072179732e-01 3.9914298835888857e+00
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9 -7.5185528312840066e-01 1.9244616790871305e-02 1.6542886887136499e-01
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10 4.5736254271229742e+00 4.9828467262363496e-01 -7.8986022120685373e+00
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11 -1.3323136450232624e+00 -1.6103729207690813e+00 1.3097303435864336e+00
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12 -1.0040757700004965e+00 5.7836875530999343e-01 -1.6448472694236678e+00
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13 4.8392108795294986e-02 7.7447222505411639e-02 9.6494421976551426e-01
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14 1.8086042252760026e-01 -5.1422366669672037e-02 -7.3717779732260791e-02
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15 5.8324025586810402e-01 -3.0468600966273196e-01 8.9577956208287191e-01
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16 -5.6548207755179911e+00 5.0752603376691656e+00 1.6979261789431477e+00
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17 2.5263087987770385e+00 -3.4434274526643489e+00 1.8580639393328193e+00
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18 2.1733330742608858e-01 2.1830182266117371e+00 -8.8242777257965024e+00
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19 -2.5415995943828809e+00 -3.1730376716173803e+00 3.7883421709467422e+00
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20 2.3242662869567923e+00 9.9001944500564321e-01 5.0359355548497611e+00
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21 2.2580025853773256e+00 2.8068061574356138e+00 -8.4373139893370634e+00
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22 -4.0070465500208554e+00 -2.7223210888728504e+00 2.9888102357206301e+00
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23 1.7490439646435296e+00 -8.4485068562763388e-02 5.4485037536164329e+00
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24 -1.9860712475490458e+00 7.7098710540424751e+00 -4.5855114458364374e+00
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25 -1.5787959452376497e+00 -5.3290411597315357e+00 8.7215941857315382e-01
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26 3.5648671927866955e+00 -2.3808298943109389e+00 3.7133520272632836e+00
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27 -1.0631738916816893e+00 8.6588340987013801e+00 -2.9324082303496679e+00
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28 -2.2973201808293515e+00 -5.1771902142248960e+00 1.1264225202087563e-01
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29 3.3604940725110408e+00 -3.4816438844764841e+00 2.8197659783287921e+00
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...
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