Coverage for gpaw/cli/quick.py: 20%

1def quick(project='bulk', system=None): 

2 """Create Python script to get going quickly. 

3 

4 project: str 

5 Must be 'bulk' or 'molecule'. 

6 system: str 

7 A string representing the system ('H2', 'Si'). 

8 """ 

9 if project == 'bulk': 

10 template = """\ 

11from ase.build import bulk 

12from gpaw import GPAW 

13 

14atoms = bulk('{0}') 

15atoms.calc = GPAW(kpts={{'size': (4, 4, 4)}}, 

16 txt='{0}.txt') 

17e = atoms.get_potential_energy() 

18f = atoms.get_forces()""" 

19 else: 

20 template = """\ 

21from ase.build import molecule 

22from ase.optimize import QuasiNewton 

23from gpaw import GPAW 

24 

25atoms = molecule('{0}') 

26atoms.center(vacuum=3.0) 

27atoms.calc = GPAW(txt='{0}.txt') 

28e = atoms.get_potential_energy() 

29opt = QuasiNewton(atoms, trajectory='{0}.traj') 

30opt.run(fmax=0.05)""" 

31 print(template.format(system))