test files of new gpw format (aff)

test/examples/H2.py

+from ase.build import molecule
+from gpaw import GPAW, PW, FermiDirac
+from ase.constraints import FixAtoms
+atoms = molecule('H2')
+atoms.center(vacuum=2.0)
+
+modes = [{'name': 'pw', 'ecut': 300}, 'fd', 'lcao']
+for mode in modes:
+    calc = GPAW(mode=mode, txt='H2.txt', basis='dzp',spinpol=True,
+                occupations=FermiDirac(0.05))
+    atoms.calc = calc
+    atoms.set_constraint(FixAtoms(indices=[0]))
+    atoms.set_velocities([[1.0,0.0,0.0],[2.0,3.0,4.0]])
+    atoms.get_potential_energy()
+    atoms.get_forces()
+    if isinstance(mode, basestring):
+        mode = {'name': mode}
+    print(mode)
+    calc.write('H2_' + mode['name'] + '.gpw2')

test/examples/Si.py

+from ase.build import bulk
+from gpaw import GPAW, PW, FermiDirac
+
+a = 5.43
+si = bulk('Si', 'diamond', a)
+
+modes = [{'name': 'pw', 'ecut': 300}, 'fd', 'lcao']
+for mode in modes:
+    calc = GPAW(mode=mode, kpts=(4, 4,4), txt='Si.txt', basis='dzp')
+    si.calc = calc
+    si.get_potential_energy()
+    if isinstance(mode, basestring):
+        mode = {'name': mode}
+    print(mode)
+    calc.write('Si_' + mode['name'] + '.gpw2')