Coverage for tests/test_LJ_nogpu.py: 97%

1import unittest 

2 

3class Test(unittest.TestCase): 

4 

5 def setUp(self): 

6 pass 

7 

8 def test_(self): 

9 import gamdpy as gp 

10 import numpy as np 

11 

12 # Generate configurations with a FCC lattice 

13 configuration1 = gp.Configuration(D=3) 

14 configuration1.make_lattice(gp.unit_cells.FCC, cells=[8, 8, 8], rho=0.8442) 

15 configuration1['m'] = 1.0 

16 configuration1.randomize_velocities(temperature=1.44) 

17 configuration2 = gp.Configuration(D=3) 

18 configuration2.make_lattice(gp.unit_cells.FCC, cells=[5, 5, 13], rho=1.2000) 

19 configuration2['m'] = 1.0 

20 configuration2.randomize_velocities(temperature=0.44) 

21 configuration3 = gp.Configuration(D=3) 

22 configuration3.make_lattice(gp.unit_cells.FCC, cells=[16, 16, 32], rho=0.8442) 

23 configuration3['m'] = 1.0 

24 configuration3.randomize_velocities(temperature=2.44) 

25 

26 # Make pair potentials 

27 pairfunc = gp.apply_shifted_force_cutoff(gp.LJ_12_6_sigma_epsilon) 

28 sig, eps, cut = 1.0, 1.0, 2.5 

29 pairpot1 = gp.PairPotential(pairfunc, params=[sig, eps, cut], max_num_nbs=1000) 

30 

31 pairfunc = gp.apply_shifted_potential_cutoff(gp.LJ_12_6_sigma_epsilon) 

32 sig = [[1.00, 0.80], 

33 [0.80, 0.88]] 

34 eps = [[1.00, 1.50], 

35 [1.50, 0.50]] 

36 cut = np.array(sig)*2.5 

37 pairpot2 = gp.PairPotential(pairfunc, params=[sig, eps, cut], max_num_nbs=1000) 

38 

39 # Make integrators 

40 #dt = 0.005 # timestep  

41 #temperature = 0.7 # Not used for NVE 

42 #pressure = 1.2 # Not used for NV* 

43 

44 #integrator1 = gp.integrators.NVE(dt=dt) 

45 #integrator2 = gp.integrators.NVT(temperature=temperature, tau=0.2, dt=dt) 

46 #integrator3 = gp.integrators.NVT_Langevin(temperature=temperature, alpha=0.2, dt=dt, seed=2023) 

47 #integrator4 = gp.integrators.NPT_Langevin(temperature=temperature, pressure=pressure,  

48 # alpha=0.1, alpha_baro=0.0001, mass_baro=0.0001,  

49 # volume_velocity=0.0, barostatModeISO = True , boxFlucCoord = 2, 

50 # dt=dt, seed=2023) 

51 

52 #for configuration in [configuration1, configuration2, configuration3]: 

53 # for pairpot in [pairpot1, pairpot2]: 

54 # ev = gp.Evaluater(configuration, pairpot) 

55 # for integrator in [integrator1, integrator2, integrator3, integrator4]: 

56 # sim = gp.Simulation(configuration, pairpot, integrator, 

57 # steps_between_momentum_reset=100, 

58 # num_blocks=64, steps_per_block=1024, storage='memory') 

59 

60 self.assertTrue(True) 

61 

62if __name__ == '__main__': 

63 unittest.main()