Coverage for gpaw/test/fileio/test_wfs_auto.py: 100%
11 statements
« prev ^ index » next coverage.py v7.7.1, created at 2025-07-20 00:19 +0000
« prev ^ index » next coverage.py v7.7.1, created at 2025-07-20 00:19 +0000
1"""Test automagical calculation of wfs"""
3from gpaw import GPAW
4from ase import Atoms
6# H2
9def test_fileio_wfs_auto(in_tmp_dir):
10 H = Atoms('HH', [(0, 0, 0), (0, 0, 1)])
11 H.center(vacuum=2.0)
13 calc = GPAW(mode='fd',
14 nbands=2,
15 convergence={'eigenstates': 1e-3})
16 H.calc = calc
17 H.get_potential_energy()
18 calc.write('tmp')
20 calc = GPAW('tmp')
21 calc.converge_wave_functions()