Coverage for tests/test_npt_atomic_code.py: 95%

1def test_npt_atomic() -> None: 

2 import numpy as np 

3 import gamdpy as gp 

4 

5 from object_lib import configuration_SC as configuration 

6 

7 # Test init 

8 itg = gp.integrators.NPT_Atomic(temperature=2.0, tau=0.4, pressure=4.7, tau_p=20, dt=0.001) 

9 assert itg.temperature==2.0 , "Integrator NPT_Atomic: error with temperature input" 

10 assert itg.tau==0.4 , "Integrator NPT_Atomic: error with temperature relax time tau input" 

11 assert itg.pressure==4.7 , "Integrator NPT_Atomic: error with pressure input" 

12 assert itg.tau_p==20 , "Integrator NPT_Atomic: error with pressure relax time tau_p input" 

13 assert itg.dt==0.001 , "Integrator NPT_Atomic: error with timestep dt input" 

14 # Check initialization of barostat and thermostat state 

15 assert np.all(itg.thermostat_state == np.array([0,0])), "Integrator NPT_Atomic: error with thermostat_state initialization" 

16 assert np.all(itg.barostat_state == np.array([0,0,0])), "Integrator NPT_Atomic: error with barostat_state initialization" 

17 assert isinstance(itg.get_params(configuration, ()), tuple), "Integrator NPT_Atomic: error with get_params" 

18 

19 # Test get_kernel 

20 itg.get_kernel(configuration=configuration, 

21 compute_plan = gp.get_default_compute_plan(configuration), 

22 compute_flags = gp.get_default_compute_flags(), 

23 interactions_kernel = None, 

24 verbose=True) 

25 

26 # Test init for callable temperatures and pressures 

27 temperature = gp.make_function_ramp(2.0, 100, 3.0, 400) 

28 pressure = gp.make_function_ramp(4.0, 100, 5.0, 400) 

29 itg = gp.integrators.NPT_Atomic(temperature=temperature, tau=0.4, pressure=pressure, tau_p=20, dt=0.001) 

30 

31 # Test get_kernel 

32 itg.get_kernel(configuration=configuration, 

33 compute_plan = gp.get_default_compute_plan(configuration), 

34 compute_flags = gp.get_default_compute_flags(), 

35 interactions_kernel = None, 

36 verbose=True) 

37 return 

38 

39if __name__ == '__main__': 

40 test_npt_atomic()