def test_fdf_io(): from ase.build import bulk from ase.calculators.siesta import Siesta from ase.io.siesta import _read_fdf_lines atoms = bulk('Ti') calc = Siesta() atoms.calc = calc calc.write_input(atoms, properties=['energy']) # Should produce siesta.fdf but really we should be more explicit fname = 'siesta.fdf' with open(fname) as fd: thing = _read_fdf_lines(fd) print(thing) assert thing[0].split() == ['SystemName', 'siesta']
from ase.build import bulk from ase.calculators.siesta import Siesta from ase.io.siesta import _read_fdf_lines atoms = bulk('Ti') calc = Siesta() atoms.calc = calc calc.write_input(atoms, properties=['energy']) # Should produce siesta.fdf but really we should be more explicit fname = 'siesta.fdf' with open(fname) as fd: thing = _read_fdf_lines(fd) print(thing) assert thing[0].split() == ['SystemName', 'siesta']