def test_properties_big(rng):
nspins, nkpts, nbands = 2, 3, 5
natoms = 4
results = dict(
natoms=natoms,
energy=rng.rand(),
free_energy=rng.rand(),
energies=rng.rand(natoms),
forces=rng.rand(natoms, 3),
stress=rng.rand(6),
stresses=rng.rand(natoms, 6),
nspins=nspins,
nkpts=nkpts,
nbands=nbands,
eigenvalues=rng.rand(nspins, nkpts, nbands),
occupations=rng.rand(nspins, nkpts, nbands),
fermi_level=rng.rand(),
ibz_kpoints=rng.rand(nkpts, 3),
kpoint_weights=rng.rand(nkpts),
)
props = Properties(results)
#assert set(out) == all_outputs, all_outputs ^ set(out)
for name in all_outputs:
assert name in props, name
obj = props[name]
#obj = getattr(out, name)
print(name, obj)
def read_results(self):
from ase.outputs import Properties
reader = ElkReader(self.directory)
dct = dict(reader.read_everything())
converged = dct.pop('converged')
if not converged:
raise RuntimeError('Did not converge')
# (Filter results thorugh Properties for error detection)
props = Properties(dct)
self.results = dict(props)
def export_properties(self):
return Properties(self.results)
def props():
return Properties({})
def forceprop():
dct = dict(forces=np.zeros((natoms, 3)))
props = Properties(dct)
return props