Coverage for gpaw/test/parallel/scalapack_pdlasrt_hang.py: 35%

1# { -1, -1}: On entry to PDLASRT parameter number 9 had an illegal value 

2 

3# works with 'sl_default': (2, 2, 32) 

4 

5import pytest 

6from ase.build import fcc100, add_adsorbate 

7from gpaw import GPAW, ConvergenceError 

8from gpaw.mpi import world 

9from gpaw.utilities import compiled_with_sl 

10 

11 

12@pytest.mark.skip(reason='TODO') 

13def test_scalapack_pdlasrt_hang(): 

14 assert world.size == 4 

15 

16 slab = fcc100('Cu', size=(2, 2, 2)) 

17 add_adsorbate(slab, 'O', 1.1, 'hollow') 

18 slab.center(vacuum=3.0, axis=2) 

19 

20 if compiled_with_sl(): 

21 parallel = {'domain': (1, 1, 4), 'sl_default': (2, 2, 64)} 

22 else: 

23 parallel = None 

24 

25 calc = GPAW(mode='lcao', 

26 kpts=(2, 2, 1), 

27 txt='-', 

28 maxiter=1, 

29 parallel=parallel) 

30 

31 slab.calc = calc 

32 try: 

33 slab.get_potential_energy() 

34 except ConvergenceError: 

35 pass