From 5490336543783c619ee3b8b61d269d782f35b157 Mon Sep 17 00:00:00 2001 From: farrelljd Date: Fri, 10 Jan 2025 14:06:00 +0800 Subject: [PATCH] added a unit test --- unittest/force-styles/tests/angle-mwlc.yaml | 89 +++++++++++++++++++++ 1 file changed, 89 insertions(+) create mode 100644 unittest/force-styles/tests/angle-mwlc.yaml diff --git a/unittest/force-styles/tests/angle-mwlc.yaml b/unittest/force-styles/tests/angle-mwlc.yaml new file mode 100644 index 0000000000..dc4d817456 --- /dev/null +++ b/unittest/force-styles/tests/angle-mwlc.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 19 Nov 2024 +tags: generated +date_generated: Fri Jan 10 13:54:41 2025 +epsilon: 2.5e-13 +skip_tests: +prerequisites: ! | + atom full + angle mwlc +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +angle_style: mwlc +angle_coeff: ! | + * 6.0 0.6 15.0 300.0 +equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793 +extract: ! | + k1 1 + k2 1 + mu 1 + temp 1 +natoms: 29 +init_energy: 115.97311255470154 +init_stress: ! |2- + 1.0785144954758131e+01 -5.1561329771224154e+00 -5.6290119776357184e+00 1.7509753155291005e+01 8.4620050528315804e+00 5.4460179571966592e+00 +init_forces: ! |2 + 1 2.0049292277552344e+00 -3.4967838538707023e+00 -7.7679149207041780e+00 + 2 5.2379550897725657e-01 4.2410446627574743e+00 3.4103186723411198e+00 + 3 -2.6364713466403744e+00 1.7646356480410195e+00 6.7422761915790446e+00 + 4 5.9780828166032607e-01 -1.0977711474862293e+00 -1.2762851805838284e+00 + 5 2.7519993963547762e-02 -1.3655215729181727e+00 -4.0557483263144212e-01 + 6 -1.4407532935169898e-01 -1.5931923885520087e+00 -1.8663167177332292e+00 + 7 -4.1794796128320089e-01 4.1379756743889873e-01 -9.9274508603132139e-02 + 8 8.6885282425298183e-01 2.9273693794680500e-01 3.9875384936490477e+00 + 9 -7.4989162989673552e-01 1.9120936074864758e-02 1.6480002237326197e-01 + 10 4.5851731938743301e+00 5.1383619725146579e-01 -7.8986229128522627e+00 + 11 -1.3361238263371962e+00 -1.6154590769980759e+00 1.3132946273952864e+00 + 12 -9.8353444089007258e-01 5.7660344986117273e-01 -1.6760444984003993e+00 + 13 4.8213326840430115e-02 7.5476102608997231e-02 9.7662630040726750e-01 + 14 1.7020627463903515e-01 -4.9418713351985666e-02 -6.9510195676192543e-02 + 15 5.7466130382222369e-01 -3.0791486600816609e-01 9.0601148952989252e-01 + 16 -5.6604535775268596e+00 5.0708111379184277e+00 1.7013150451815964e+00 + 17 2.5273381761407760e+00 -3.4420010207137852e+00 1.8573629247281453e+00 + 18 2.0828420935010161e-01 2.1765636018344789e+00 -8.8331994782253780e+00 + 19 -2.5502877667816710e+00 -3.1771408888391202e+00 3.7828819753880119e+00 + 20 2.3420035574315694e+00 1.0005772870046410e+00 5.0503175028373661e+00 + 21 2.2520112617177057e+00 2.8191460010961373e+00 -8.4251146760580085e+00 + 22 -4.0101778142198494e+00 -2.7341370977288624e+00 2.9783951433938527e+00 + 23 1.7581665525021437e+00 -8.5008903367275068e-02 5.4467195326641562e+00 + 24 -1.9792115156439898e+00 7.6933124498060685e+00 -4.5803031378051688e+00 + 25 -1.5876110942732853e+00 -5.3190980720841390e+00 8.6990568523236744e-01 + 26 3.5668226099172751e+00 -2.3742143777219300e+00 3.7103974525728014e+00 + 27 -1.0535801895693373e+00 8.6490680045193269e+00 -2.9461596365031912e+00 + 28 -2.3037157984215133e+00 -5.1714048596555164e+00 1.2013129729191907e-01 + 29 3.3572959879908506e+00 -3.4776631448638109e+00 2.8260283392112724e+00 +run_energy: 115.88929660500146 +run_stress: ! 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