def test_imaginary(sisl_tmp):
f = sisl_tmp('GRID.xsf', _dir)
geom = Geometry(np.random.rand(10, 3), np.random.randint(1, 70, 10), sc=[10, 10, 10, 45, 60, 90])
grid = Grid(0.2, geometry=geom, dtype=np.complex128)
grid.grid = np.random.rand(*grid.shape) + 1j*np.random.rand(*grid.shape)
grid.write(f)
assert not grid.geometry is None
def test_default(sisl_tmp):
f = sisl_tmp('GRID.xsf', _dir)
print(f)
grid = Grid(0.2)
grid.grid = np.random.rand(*grid.shape)
grid.write(f)
assert grid.geometry is None
def test_default_size(sisl_tmp):
f = sisl_tmp('GRID.cube', _dir)
grid = Grid(0.2, sc=2.0)
grid.grid = np.random.rand(*grid.shape)
grid.write(f)
read = grid.read(f)
assert np.allclose(grid.grid, read.grid)
assert grid.geometry is None
assert len(read.geometry) == 1
def test_geometry(sisl_tmp):
f = sisl_tmp('GRID.cube', _dir)
geom = Geometry(np.random.rand(10, 3), np.random.randint(1, 70, 10), sc=[10, 10, 10, 45, 60, 90])
grid = Grid(0.2, geometry=geom)
grid.grid = np.random.rand(*grid.shape)
grid.write(f)
read = grid.read(f)
assert np.allclose(grid.grid, read.grid)
assert not grid.geometry is None
assert not read.geometry is None
assert grid.geometry == read.geometry
def test_imaginary_fail_geometry(sisl_tmp):
fr = sisl_tmp('GRID_real.cube', _dir)
fi = sisl_tmp('GRID_imag.cube', _dir)
geom = Geometry(np.random.rand(10, 3), np.random.randint(1, 70, 10), sc=[10, 10, 10, 45, 60, 90])
grid = Grid(0.2, geometry=geom, dtype=np.complex128)
grid.grid = np.random.rand(*grid.shape) + 1j*np.random.rand(*grid.shape)
grid.write(fr)
# Assert it fails on geometry
grid2 = Grid(0.3, dtype=np.complex128)
grid2.write(fi, imag=True)
grid.read(fr, imag=fi)
def test_imaginary(sisl_tmp):
fr = sisl_tmp('GRID_real.cube', _dir)
fi = sisl_tmp('GRID_imag.cube', _dir)
geom = Geometry(np.random.rand(10, 3), np.random.randint(1, 70, 10), sc=[10, 10, 10, 45, 60, 90])
grid = Grid(0.2, geometry=geom, dtype=np.complex128)
grid.grid = np.random.rand(*grid.shape) + 1j*np.random.rand(*grid.shape)
grid.write(fr)
grid.write(fi, imag=True)
read = grid.read(fr)
read_i = grid.read(fi)
read.grid = read.grid + 1j*read_i.grid
assert np.allclose(grid.grid, read.grid)
assert not grid.geometry is None
assert not read.geometry is None
assert grid.geometry == read.geometry
read = grid.read(fr, imag=fi)
assert np.allclose(grid.grid, read.grid)
read = grid.read(fr, imag=read_i)
assert np.allclose(grid.grid, read.grid)
def test_default_size(sisl_tmp):
f = sisl_tmp('GRID.xsf', _dir)
grid = Grid(0.2, sc=2.0)
grid.grid = np.random.rand(*grid.shape)
grid.write(f)
assert grid.geometry is None
