Coverage for tests/object_lib.py: 100%

1# This is a library of predefined gamdpy classes which can be used in tests 

2__all__ = ["configuration_SC", 

3 "pairpot_LJ"] 

4 

5from gamdpy import Configuration as _Configuration 

6# Set up a 3d configuration for a single component system 

7configuration_SC = _Configuration(D=3, compute_flags={'W':True}) 

8configuration_SC.make_positions(N=1000, rho=0.754) 

9configuration_SC['m'] = 1.0 # Set all masses to 1.0 

10configuration_SC.randomize_velocities(temperature=2.0) 

11 

12from gamdpy import apply_shifted_potential_cutoff as _apply_shifted_potential_cutoff 

13from gamdpy import LJ_12_6_sigma_epsilon as _LJ_12_6_sigma_epsilon 

14from gamdpy import PairPotential as _PairPotential 

15# Set up a LJ pair potential 

16_pairfunc = _apply_shifted_potential_cutoff(_LJ_12_6_sigma_epsilon) 

17_sig, _eps, _cut = 1.0, 1.0, 2.5 

18pairpot_LJ = _PairPotential(_pairfunc, params=[_sig, _eps, _cut], max_num_nbs=1000) 

19