class TestMuon(unittest.TestCase):
def setUp(self):
self._sample = Sample()
self._sample._reset(cell=True,sym=True,magdefs=True,muon=True)
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice,0) # selectd index 0
if atoms:
self._sample._reset(muon=True,sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
def test_dftgrid(self):
# get a 64x64x64 grid independently on the atoms position
r = build_uniform_grid(self._sample,4,-1.)
# check that positions are inequivalent
self.assertEqual(len(self._sample.sym.equivalent_sites(r)[0]),64)
# same as above but missing the origin already occupied by Co!
r = build_uniform_grid(self._sample,4,0.000000001)
# check that positions are inequivalent
self.assertEqual(len(self._sample.sym.equivalent_sites(r)[0]),60)
# empty set becouse all too close
r = build_uniform_grid(self._sample,4,2.0)
self.assertEqual(len(r),0)
class TestMuon(unittest.TestCase):
def setUp(self):
self._sample = Sample()
self._sample._reset(cell=True, sym=True, magdefs=True, muon=True)
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice, 0) # selectd index 0
if atoms:
self._sample._reset(muon=True, sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
def test_dftgrid(self):
# get a 64x64x64 grid independently on the atoms position
r = build_uniform_grid(self._sample, 4, -1.)
# check that positions are inequivalent
self.assertEqual(len(self._sample.sym.equivalent_sites(r)[0]), 64)
# same as above but missing the origin already occupied by Co!
r = build_uniform_grid(self._sample, 4, 0.000000001)
# check that positions are inequivalent
self.assertEqual(len(self._sample.sym.equivalent_sites(r)[0]), 60)
# empty set becouse all too close
r = build_uniform_grid(self._sample, 4, 2.0)
self.assertEqual(len(r), 0)
class TestMuon(unittest.TestCase):
def setUp(self):
self._sample = Sample()
self._sample._reset(cell=True,sym=True,magdefs=True,muon=True)
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice,0) # selectd index 0
if atoms:
self._sample._reset(muon=True,sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
def test_symsearch(self):
if have_spg:
# damn slow test!
origsym = deepcopy(self._sample.sym)
symsearch(self._sample)
new_rotations, new_translations = self._sample.sym.get_op()
self.assertEqual(len(new_rotations),len(origsym.get_op()[0]))
for r, t in origsym.get_symop():
ni = np.argwhere(np.all(new_rotations==r, axis=(1,2)))
if len(ni) >= 1:
found = False
for i in ni:
# for some reason there is a rounding error so
# mod is done on 0.9999999... instead of 1
if np.allclose(np.mod(t,1-1e-13),np.mod(new_translations[i[0]],1-1e-13)):
found = True
if found == False:
raise RuntimeError
else:
raise RuntimeError
else:
self.assertFalse(symsearch(self._sample))
class TestSample(unittest.TestCase):
def setUp(self):
self._sample = Sample()
def _set_a_cell(self):
self._sample.cell = Atoms(symbols=['Co'],
scaled_positions=[[0, 0, 0]],
cell=[[3., 0, 0], [0, 3., 0], [0, 0, 3.]])
def test_set_attribute(self):
with self.assertRaises(TypeError):
self._sample.blabla = 1
def test_name_property(self):
self.assertEqual(self._sample.name, "No name")
self._sample.name = "test"
self.assertEqual(self._sample.name, "test")
#must be str or unicode
with self.assertRaises(TypeError):
self._sample.name = 1
self.assertEqual(self._sample.name, "test")
# test unicode
self._sample.name = u"àèé"
def test_muons_property(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
self._set_a_cell()
with self.assertRaises(MuonError):
self._sample.muons
def test_add_muon_property(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(CellError):
self._sample.add_muon([0, 0, 0])
self._set_a_cell()
with self.assertRaises(TypeError):
self._sample.add_muon('0 0 0')
with self.assertRaises(ValueError):
self._sample.add_muon([0, 0, 0, 0])
with self.assertRaises(ValueError):
self._sample.add_muon(np.array([0, 0, 0, 0]))
self._sample.add_muon([0, 0, 0])
np.testing.assert_array_equal(self._sample.muons[0], np.zeros(3))
self._sample.add_muon([1, 1, 1])
np.testing.assert_array_equal(self._sample.muons[1], np.ones(3))
self._sample.add_muon([1, 1, 1], cartesian=True)
np.testing.assert_array_equal(self._sample.muons[2], np.ones(3) / 3.)
a = 4.0 # some lattice constant
b = a / 2
self._sample.cell = Atoms(symbols=['Au'],
positions=[0, 0, 0],
cell=[(0, b, b), (b, 0, b), (b, b, 0)],
pbc=True)
self._sample.add_muon([1., 1., 1.], cartesian=True)
np.testing.assert_array_equal(self._sample.muons[3], np.ones(3) / 4.)
self._sample.add_muon([.5, .5, .5], cartesian=False)
self._sample.add_muon([2., 2., 2.], cartesian=True)
np.testing.assert_array_equal(self._sample.muons[4],
self._sample.muons[5])
def test_mm_property(self):
self._sample._reset(cell=True, magdefs=True, muon=True, sym=True)
with self.assertRaises(MagDefError):
self._sample.mm
with self.assertRaises(CellError):
self._sample.mm = MM(19) # randomly large number
self._sample._reset(magdefs=True)
self._set_a_cell()
with self.assertRaises(TypeError):
self._sample.mm = 1
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
self._sample.cell = Atoms(symbols=['C'],
scaled_positions=[[0, 0, 0]],
cell=[[3., 0, 0], [0, 3., 0], [0, 0, 3.]])
with self.assertRaises(MagDefError):
self._sample.mm = MM(198) # randomly large number
self._sample.mm = MM(1)
def test_new_mm(self):
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
with self.assertRaises(CellError):
self._sample.new_mm()
self._set_a_cell()
self._sample.new_mm()
self.assertTrue(isinstance(self._sample.mm, MM))
self.assertEqual(len(self._sample.mm.fc), 1)
def test_new_smm(self):
if have_sympy:
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
with self.assertRaises(CellError):
self._sample.new_smm("x,y,z")
# TODO TESTING
else:
pass
def test_current_mm_idx_property(self):
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
self._sample.cell = Atoms(symbols=['C'],
scaled_positions=[[0, 0, 0]],
cell=[[3., 0, 0], [0, 3., 0], [0, 0, 3.]])
self._sample.new_mm()
self._sample.mm.k = np.array([0, 0, 1.])
self.assertEqual(self._sample.current_mm_idx, 0)
self._sample.new_mm()
self._sample.mm.k = np.array([0, 0, 2.])
self.assertEqual(self._sample.current_mm_idx, 1)
self._sample.new_mm()
self._sample.mm.k = np.array([0, 0, 3.])
self.assertEqual(self._sample.current_mm_idx, 2)
self._sample.current_mm_idx = 0
self.assertEqual(self._sample.current_mm_idx, 0)
np.testing.assert_array_equal(self._sample.mm.k, np.array([0, 0, 1.]))
with self.assertRaises(IndexError):
self._sample.current_mm_idx = 3
with self.assertRaises(IndexError):
self._sample.current_mm_idx = -1
self.assertEqual(self._sample.current_mm_idx, 0)
def test_sym_property(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(SymmetryError):
self._sample.sym
with self.assertRaises(TypeError):
self._sample.sym = 1
self._sample.sym = Spacegroup(113)
self.assertEqual(self._sample.sym.no, 113)
self.assertEqual(self._sample.sym.setting, 1)
def test_cell_property(self):
#needs better testing
with self.assertRaises(CellError):
self._sample.cell
with self.assertRaises(TypeError):
self._sample.cell = 1
self._set_a_cell()
current_cell = self._sample.cell
self.assertEqual(current_cell.get_chemical_symbols(), ['Co'])
current_cell.set_chemical_symbols(['Co'])
self.assertEqual(current_cell.get_chemical_symbols(), ['Co'])
def test_reset(self):
# test cell reset
with warnings.catch_warnings(record=True) as w:
# Cause all warnings to always be triggered.
warnings.simplefilter("always")
self._sample._reset(cell=True)
assert len(w) == 3
for wi in w:
assert issubclass(wi.category, RuntimeWarning)
self.assertEqual(self._sample._cell, None)
with self.assertRaises(CellError):
self._sample.cell
# test magdef reset
self._sample._reset(magdefs=True)
self.assertEqual(self._sample._magdefs, [])
self.assertEqual(self._sample._selected_mm, -1)
with self.assertRaises(MagDefError):
self._sample.mm
# test muon reset
self._set_a_cell()
self._sample.add_muon([0, 1., 2])
self._sample._reset(muon=True)
self.assertEqual(self._sample._muon, [])
with self.assertRaises(MuonError):
self._sample.muons
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
#test symmetry reset
self._sample.sym = Spacegroup(113)
self._sample._reset(sym=True)
self.assertEqual(self._sample._sym, None)
with self.assertRaises(SymmetryError):
self._sample.sym
# TODO
def test_check_sym(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(SymmetryError):
self._sample._check_sym()
# vary bad from user side
self._sample._sym = 1
with self.assertRaises(SymmetryError):
self._sample._check_sym()
self._sample.sym = Spacegroup(113)
self.assertTrue(self._sample._check_sym())
def test_check_lattice(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(CellError):
self._sample._check_lattice()
self._set_a_cell()
self.assertTrue(self._sample._check_lattice())
self._sample._cell = 1
with self.assertRaises(CellError):
self._sample._check_lattice()
def test_check_magdefs(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(MagDefError):
self._sample._check_magdefs()
self._set_a_cell()
self._sample.new_mm()
self.assertTrue(self._sample._check_magdefs())
self._sample._magdefs = 1
with self.assertRaises(MagDefError):
self._sample._check_magdefs()
def test_check_muon(self):
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(MuonError):
self._sample._check_muon()
self._set_a_cell()
self._sample.add_muon(np.zeros(3))
self.assertTrue(self._sample._check_muon())
self._sample.add_muon(np.zeros(3))
self._sample._muon[1] = 'a'
with self.assertRaises(MuonError):
self._sample._check_muon()
class TestSample(unittest.TestCase):
def setUp(self):
self._sample = Sample()
def _set_a_cell(self):
self._sample.cell = Atoms(symbols=['Co'],
scaled_positions=[[0,0,0]],
cell=[[3.,0,0],
[0,3.,0],
[0,0,3.]])
def test_set_attribute(self):
with self.assertRaises(TypeError):
self._sample.blabla = 1
def test_name_property(self):
self.assertEqual(self._sample.name,"No name")
self._sample.name = "test"
self.assertEqual(self._sample.name,"test")
#must be str or unicode
with self.assertRaises(TypeError):
self._sample.name = 1
self.assertEqual(self._sample.name,"test")
# test unicode
self._sample.name = u"àèé"
def test_muons_property(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
self._set_a_cell()
with self.assertRaises(MuonError):
self._sample.muons
def test_add_muon_property(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(CellError):
self._sample.add_muon([0,0,0])
self._set_a_cell()
with self.assertRaises(TypeError):
self._sample.add_muon('0 0 0')
with self.assertRaises(ValueError):
self._sample.add_muon([0,0,0,0])
with self.assertRaises(ValueError):
self._sample.add_muon(np.array([0,0,0,0]))
self._sample.add_muon([0,0,0])
np.testing.assert_array_equal(self._sample.muons[0], np.zeros(3))
self._sample.add_muon([1,1,1])
np.testing.assert_array_equal(self._sample.muons[1], np.ones(3))
self._sample.add_muon([1,1,1], cartesian=True)
np.testing.assert_array_equal(self._sample.muons[2], np.ones(3)/3.)
a = 4.0 # some lattice constant
b = a / 2
self._sample.cell = Atoms(symbols=['Au'],
positions=[0,0,0],
cell=[(0, b, b), (b, 0, b), (b, b, 0)],
pbc=True)
self._sample.add_muon([1.,1.,1.], cartesian=True)
np.testing.assert_array_equal(self._sample.muons[3], np.ones(3)/4.)
self._sample.add_muon([.5,.5,.5], cartesian=False)
self._sample.add_muon([2.,2.,2.], cartesian=True)
np.testing.assert_array_equal(self._sample.muons[4], self._sample.muons[5])
def test_mm_property(self):
self._sample._reset(cell=True,magdefs=True,muon=True,sym=True)
with self.assertRaises(MagDefError):
self._sample.mm
with self.assertRaises(CellError):
self._sample.mm = MM(19) # randomly large number
self._sample._reset(magdefs=True)
self._set_a_cell()
with self.assertRaises(TypeError):
self._sample.mm = 1
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
self._sample.cell = Atoms(symbols=['C'],
scaled_positions=[[0,0,0]],
cell=[[3.,0,0],
[0,3.,0],
[0,0,3.]])
with self.assertRaises(MagDefError):
self._sample.mm = MM(198) # randomly large number
self._sample.mm = MM(1)
def test_new_mm(self):
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
with self.assertRaises(CellError):
self._sample.new_mm()
self._set_a_cell()
self._sample.new_mm()
self.assertTrue(isinstance(self._sample.mm, MM))
self.assertEqual(len(self._sample.mm.fc), 1)
def test_new_smm(self):
if have_sympy:
self._sample._reset(magdefs=True, cell=True, muon=True, sym=True)
with self.assertRaises(CellError):
self._sample.new_smm("x,y,z")
# TODO TESTING
else:
pass
def test_current_mm_idx_property(self):
self._sample._reset(magdefs=True, cell=True,muon=True, sym=True)
self._sample.cell = Atoms(symbols=['C'],
scaled_positions=[[0,0,0]],
cell=[[3.,0,0],
[0,3.,0],
[0,0,3.]])
self._sample.new_mm()
self._sample.mm.k=np.array([0,0,1.])
self.assertEqual(self._sample.current_mm_idx,0)
self._sample.new_mm()
self._sample.mm.k=np.array([0,0,2.])
self.assertEqual(self._sample.current_mm_idx,1)
self._sample.new_mm()
self._sample.mm.k=np.array([0,0,3.])
self.assertEqual(self._sample.current_mm_idx,2)
self._sample.current_mm_idx = 0
self.assertEqual(self._sample.current_mm_idx,0)
np.testing.assert_array_equal(self._sample.mm.k, np.array([0,0,1.]))
with self.assertRaises(IndexError):
self._sample.current_mm_idx = 3
with self.assertRaises(IndexError):
self._sample.current_mm_idx = -1
self.assertEqual(self._sample.current_mm_idx,0)
def test_sym_property(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(SymmetryError):
self._sample.sym
with self.assertRaises(TypeError):
self._sample.sym = 1
self._sample.sym = Spacegroup(113)
self.assertEqual(self._sample.sym.no,113)
self.assertEqual(self._sample.sym.setting,1)
def test_cell_property(self):
#needs better testing
with self.assertRaises(CellError):
self._sample.cell
with self.assertRaises(TypeError):
self._sample.cell = 1
self._set_a_cell()
current_cell = self._sample.cell
self.assertEqual(current_cell.get_chemical_symbols(),['Co'])
current_cell.set_chemical_symbols(['Co'])
self.assertEqual(current_cell.get_chemical_symbols(),['Co'])
def test_reset(self):
# test cell reset
with warnings.catch_warnings(record=True) as w:
# Cause all warnings to always be triggered.
warnings.simplefilter("always")
self._sample._reset(cell=True)
assert len(w) == 3
for wi in w:
assert issubclass(wi.category, RuntimeWarning)
self.assertEqual(self._sample._cell, None)
with self.assertRaises(CellError):
self._sample.cell
# test magdef reset
self._sample._reset(magdefs=True)
self.assertEqual(self._sample._magdefs, [])
self.assertEqual(self._sample._selected_mm, -1)
with self.assertRaises(MagDefError):
self._sample.mm
# test muon reset
self._set_a_cell()
self._sample.add_muon([0,1.,2])
self._sample._reset(muon=True)
self.assertEqual(self._sample._muon, [])
with self.assertRaises(MuonError):
self._sample.muons
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
#test symmetry reset
self._sample.sym = Spacegroup(113)
self._sample._reset(sym=True)
self.assertEqual(self._sample._sym, None)
with self.assertRaises(SymmetryError):
self._sample.sym
# TODO
def test_check_sym(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(SymmetryError):
self._sample._check_sym()
# vary bad from user side
self._sample._sym = 1
with self.assertRaises(SymmetryError):
self._sample._check_sym()
self._sample.sym = Spacegroup(113)
self.assertTrue(self._sample._check_sym())
def test_check_lattice(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(CellError):
self._sample._check_lattice()
self._set_a_cell()
self.assertTrue(self._sample._check_lattice())
self._sample._cell = 1
with self.assertRaises(CellError):
self._sample._check_lattice()
def test_check_magdefs(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(MagDefError):
self._sample._check_magdefs()
self._set_a_cell()
self._sample.new_mm()
self.assertTrue(self._sample._check_magdefs())
self._sample._magdefs = 1
with self.assertRaises(MagDefError):
self._sample._check_magdefs()
def test_check_muon(self):
self._sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(MuonError):
self._sample._check_muon()
self._set_a_cell()
self._sample.add_muon(np.zeros(3))
self.assertTrue(self._sample._check_muon())
self._sample.add_muon(np.zeros(3))
self._sample._muon[1] = 'a'
with self.assertRaises(MuonError):
self._sample._check_muon()
class TestMuon(unittest.TestCase):
def setUp(self):
self._sample = Sample()
def test_muon_set_frac(self):
self._sample._reset(cell=True,sym=True,magdefs=True,muon=True)
# check that missing cell raises error
with self.assertRaises(CellError):
muon_set_frac(self._sample, "0 0 0")
# ugly way to load a lattice with its symetry
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice,0) # selectd index 0
if atoms:
self._sample._reset(muon=True,sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
muon_set_frac(self._sample, "0 0 0")
np.testing.assert_array_almost_equal(np.array([0,0,0.]),self._sample.muons[0])
muon_set_frac(self._sample, "0.125 0.125 0.125")
np.testing.assert_array_almost_equal(np.array([0.125,0.125,0.125]),self._sample.muons[1])
def test_muon_reset(self):
# ugly way to load a lattice with its symetry
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice,0) # selectd index 0
if atoms:
self._sample._reset(muon=True,sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
muon_set_frac(self._sample, "0 0 0")
np.testing.assert_array_almost_equal(np.array([0,0,0.]),self._sample.muons[0])
muon_set_frac(self._sample, "0.125 0.125 0.125")
np.testing.assert_array_almost_equal(np.array([0.125,0.125,0.125]),self._sample.muons[1])
def test_find_equiv(self):
# ugly way to load a lattice with its symetry
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice,0) # selectd index 0
if atoms:
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
#tests throw error if no muon positions defined
with self.assertRaises(MuonError):
muon_find_equiv(self._sample)
muon_set_frac(self._sample, "0 0 0")
muon_find_equiv(self._sample)
muon_positions = self._sample.muons
self.assertEqual(len(muon_positions),atoms.get_number_of_atoms())
for atm in atoms:
self.assertTrue(np.any(np.all((muon_positions-atm[2])==0, axis=1)))
self._sample._reset(muon=True)
muon_set_frac(self._sample, "0.2 0.3 0.4")
muon_find_equiv(self._sample)
muon_positions = self._sample.muons
#positions calculated with VESTA
eqpositions = np.array([[ 0.200000 , 0.300000 , 0.400000],
[ 0.800000 , 0.700000 , 0.600000],
[ 0.800000 , 0.700000 , 0.400000],
[ 0.200000 , 0.300000 , 0.600000],
[ 0.800000 , 0.300000 , 0.600000],
[ 0.200000 , 0.700000 , 0.400000],
[ 0.200000 , 0.700000 , 0.600000],
[ 0.800000 , 0.300000 , 0.400000],
[ 0.400000 , 0.200000 , 0.300000],
[ 0.600000 , 0.800000 , 0.700000],
[ 0.400000 , 0.800000 , 0.700000],
[ 0.600000 , 0.200000 , 0.300000],
[ 0.600000 , 0.800000 , 0.300000],
[ 0.400000 , 0.200000 , 0.700000],
[ 0.600000 , 0.200000 , 0.700000],
[ 0.400000 , 0.800000 , 0.300000],
[ 0.300000 , 0.400000 , 0.200000],
[ 0.700000 , 0.600000 , 0.800000],
[ 0.700000 , 0.400000 , 0.800000],
[ 0.300000 , 0.600000 , 0.200000],
[ 0.300000 , 0.600000 , 0.800000],
[ 0.700000 , 0.400000 , 0.200000],
[ 0.700000 , 0.600000 , 0.200000],
[ 0.300000 , 0.400000 , 0.800000],
[ 0.300000 , 0.200000 , 0.600000],
[ 0.700000 , 0.800000 , 0.400000],
[ 0.700000 , 0.800000 , 0.600000],
[ 0.300000 , 0.200000 , 0.400000],
[ 0.300000 , 0.800000 , 0.400000],
[ 0.700000 , 0.200000 , 0.600000],
[ 0.700000 , 0.200000 , 0.400000],
[ 0.300000 , 0.800000 , 0.600000],
[ 0.200000 , 0.400000 , 0.700000],
[ 0.800000 , 0.600000 , 0.300000],
[ 0.800000 , 0.400000 , 0.300000],
[ 0.200000 , 0.600000 , 0.700000],
[ 0.800000 , 0.600000 , 0.700000],
[ 0.200000 , 0.400000 , 0.300000],
[ 0.200000 , 0.600000 , 0.300000],
[ 0.800000 , 0.400000 , 0.700000],
[ 0.400000 , 0.300000 , 0.800000],
[ 0.600000 , 0.700000 , 0.200000],
[ 0.400000 , 0.700000 , 0.200000],
[ 0.600000 , 0.300000 , 0.800000],
[ 0.600000 , 0.300000 , 0.200000],
[ 0.400000 , 0.700000 , 0.800000],
[ 0.600000 , 0.700000 , 0.800000],
[ 0.400000 , 0.300000 , 0.200000],
[ 0.200000 , 0.800000 , 0.900000],
[ 0.800000 , 0.200000 , 0.100000],
[ 0.800000 , 0.200000 , 0.900000],
[ 0.200000 , 0.800000 , 0.100000],
[ 0.800000 , 0.800000 , 0.100000],
[ 0.200000 , 0.200000 , 0.900000],
[ 0.200000 , 0.200000 , 0.100000],
[ 0.800000 , 0.800000 , 0.900000],
[ 0.300000 , 0.900000 , 0.700000],
[ 0.700000 , 0.100000 , 0.300000],
[ 0.700000 , 0.900000 , 0.300000],
[ 0.300000 , 0.100000 , 0.700000],
[ 0.300000 , 0.100000 , 0.300000],
[ 0.700000 , 0.900000 , 0.700000],
[ 0.700000 , 0.100000 , 0.700000],
[ 0.300000 , 0.900000 , 0.300000],
[ 0.300000 , 0.700000 , 0.100000],
[ 0.700000 , 0.300000 , 0.900000],
[ 0.700000 , 0.300000 , 0.100000],
[ 0.300000 , 0.700000 , 0.900000],
[ 0.300000 , 0.300000 , 0.900000],
[ 0.700000 , 0.700000 , 0.100000],
[ 0.700000 , 0.700000 , 0.900000],
[ 0.300000 , 0.300000 , 0.100000],
[ 0.200000 , 0.900000 , 0.200000],
[ 0.800000 , 0.100000 , 0.800000],
[ 0.800000 , 0.900000 , 0.800000],
[ 0.200000 , 0.100000 , 0.200000],
[ 0.800000 , 0.100000 , 0.200000],
[ 0.200000 , 0.900000 , 0.800000],
[ 0.200000 , 0.100000 , 0.800000],
[ 0.800000 , 0.900000 , 0.200000],
[ 0.900000 , 0.200000 , 0.800000],
[ 0.100000 , 0.800000 , 0.200000],
[ 0.900000 , 0.800000 , 0.200000],
[ 0.100000 , 0.200000 , 0.800000],
[ 0.100000 , 0.800000 , 0.800000],
[ 0.900000 , 0.200000 , 0.200000],
[ 0.100000 , 0.200000 , 0.200000],
[ 0.900000 , 0.800000 , 0.800000],
[ 0.900000 , 0.300000 , 0.300000],
[ 0.100000 , 0.700000 , 0.700000],
[ 0.900000 , 0.700000 , 0.700000],
[ 0.100000 , 0.300000 , 0.300000],
[ 0.100000 , 0.300000 , 0.700000],
[ 0.900000 , 0.700000 , 0.300000],
[ 0.100000 , 0.700000 , 0.300000],
[ 0.900000 , 0.300000 , 0.700000]])
for p in eqpositions:
self.assertTrue(np.any(np.all(np.abs(muon_positions-p)<1e-10, axis=1)))
class TestCLFC(unittest.TestCase):
def setUp(self):
self.assertTrue(have_lfclib)
self.sample = Sample()
def _set_a_cell(self):
self.sample.cell = Atoms(symbols=['Co'],
scaled_positions=[[0, 0, 0]],
cell=[[3., 0, 0], [0, 3., 0], [0, 0, 3.]])
def test_find_largest_sphere(self):
self.sample._reset(cell=True, muon=True, sym=True, magdefs=True)
with self.assertRaises(CellError):
find_largest_sphere(self.sample, [3, 3, 3])
self._set_a_cell()
with self.assertRaises(MuonError):
find_largest_sphere(self.sample, [3, 3, 3])
self.sample.add_muon([0.5, 0.5, 0.5])
with self.assertRaises(TypeError):
find_largest_sphere(self.sample, 1)
with self.assertRaises(ValueError):
find_largest_sphere(self.sample, [0, 1, 2])
self.assertEqual(find_largest_sphere(self.sample, [1, 1, 1]), 1.5)
self.sample.add_muon([1., 1., 1.], cartesian=True)
self.assertEqual(find_largest_sphere(self.sample, [1, 1, 1]), 1.)
def test_locfield(self):
self.sample._reset(cell=True, muon=True, sym=True, magdefs=True)
# sample, ctype, supercellsize, radius, nnn = 2, rcont = 10.0, nangles = None, axis = None):
with self.assertRaises(TypeError):
locfield(None, None, None, None)
with self.assertRaises(TypeError):
locfield(self.sample, None, None, None)
with self.assertRaises(TypeError):
locfield(self.sample, 's', None, None)
with self.assertRaises(TypeError):
locfield(self.sample, 's', [2, 2, 2], None)
#with self.assertRaises(TypeError):
# locfield(self.sample, 's', [2,2,2], 3.)
with self.assertRaises(TypeError):
locfield(self.sample, 's', [2, 2, 2], 3., '2a')
with self.assertRaises(TypeError):
locfield(self.sample, 's', [2, 2, 2], 3., '2', '10b')
with self.assertRaises(ValueError):
locfield(self.sample, 'a', [2, 2, 2], 3.)
with self.assertRaises(ValueError):
locfield(self.sample, 'i', [2, 2, 2], 3.)
with self.assertRaises(ValueError):
locfield(self.sample, 's', [0, 2, 2], 3.)
class TestMuon(unittest.TestCase):
def setUp(self):
self._sample = Sample()
def test_muon_set_frac(self):
self._sample._reset(cell=True, sym=True, magdefs=True, muon=True)
# check that missing cell raises error
with self.assertRaises(CellError):
muon_set_frac(self._sample, "0 0 0")
# ugly way to load a lattice with its symetry
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice, 0) # selectd index 0
if atoms:
self._sample._reset(muon=True, sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
muon_set_frac(self._sample, "0 0 0")
np.testing.assert_array_almost_equal(np.array([0, 0, 0.]),
self._sample.muons[0])
muon_set_frac(self._sample, "0.125 0.125 0.125")
np.testing.assert_array_almost_equal(np.array([0.125, 0.125, 0.125]),
self._sample.muons[1])
def test_muon_reset(self):
# ugly way to load a lattice with its symetry
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice, 0) # selectd index 0
if atoms:
self._sample._reset(muon=True, sym=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
muon_set_frac(self._sample, "0 0 0")
np.testing.assert_array_almost_equal(np.array([0, 0, 0.]),
self._sample.muons[0])
muon_set_frac(self._sample, "0.125 0.125 0.125")
np.testing.assert_array_almost_equal(np.array([0.125, 0.125, 0.125]),
self._sample.muons[1])
def test_find_equiv(self):
# ugly way to load a lattice with its symetry
co_lattice.seek(0)
atoms, sym = read_cif(co_lattice, 0) # selectd index 0
if atoms:
self._sample._reset(cell=True, muon=True, sym=True, magdefs=True)
self._sample.cell = atoms
self._sample.sym = sym
else:
raise RuntimeError
#tests throw error if no muon positions defined
with self.assertRaises(MuonError):
muon_find_equiv(self._sample)
muon_set_frac(self._sample, "0 0 0")
muon_find_equiv(self._sample)
muon_positions = self._sample.muons
self.assertEqual(len(muon_positions), atoms.get_number_of_atoms())
for atm in atoms:
self.assertTrue(
np.any(np.all((muon_positions - atm[2]) == 0, axis=1)))
self._sample._reset(muon=True)
muon_set_frac(self._sample, "0.2 0.3 0.4")
muon_find_equiv(self._sample)
muon_positions = self._sample.muons
#positions calculated with VESTA
eqpositions = np.array([[0.200000, 0.300000, 0.400000],
[0.800000, 0.700000, 0.600000],
[0.800000, 0.700000, 0.400000],
[0.200000, 0.300000, 0.600000],
[0.800000, 0.300000, 0.600000],
[0.200000, 0.700000, 0.400000],
[0.200000, 0.700000, 0.600000],
[0.800000, 0.300000, 0.400000],
[0.400000, 0.200000, 0.300000],
[0.600000, 0.800000, 0.700000],
[0.400000, 0.800000, 0.700000],
[0.600000, 0.200000, 0.300000],
[0.600000, 0.800000, 0.300000],
[0.400000, 0.200000, 0.700000],
[0.600000, 0.200000, 0.700000],
[0.400000, 0.800000, 0.300000],
[0.300000, 0.400000, 0.200000],
[0.700000, 0.600000, 0.800000],
[0.700000, 0.400000, 0.800000],
[0.300000, 0.600000, 0.200000],
[0.300000, 0.600000, 0.800000],
[0.700000, 0.400000, 0.200000],
[0.700000, 0.600000, 0.200000],
[0.300000, 0.400000, 0.800000],
[0.300000, 0.200000, 0.600000],
[0.700000, 0.800000, 0.400000],
[0.700000, 0.800000, 0.600000],
[0.300000, 0.200000, 0.400000],
[0.300000, 0.800000, 0.400000],
[0.700000, 0.200000, 0.600000],
[0.700000, 0.200000, 0.400000],
[0.300000, 0.800000, 0.600000],
[0.200000, 0.400000, 0.700000],
[0.800000, 0.600000, 0.300000],
[0.800000, 0.400000, 0.300000],
[0.200000, 0.600000, 0.700000],
[0.800000, 0.600000, 0.700000],
[0.200000, 0.400000, 0.300000],
[0.200000, 0.600000, 0.300000],
[0.800000, 0.400000, 0.700000],
[0.400000, 0.300000, 0.800000],
[0.600000, 0.700000, 0.200000],
[0.400000, 0.700000, 0.200000],
[0.600000, 0.300000, 0.800000],
[0.600000, 0.300000, 0.200000],
[0.400000, 0.700000, 0.800000],
[0.600000, 0.700000, 0.800000],
[0.400000, 0.300000, 0.200000],
[0.200000, 0.800000, 0.900000],
[0.800000, 0.200000, 0.100000],
[0.800000, 0.200000, 0.900000],
[0.200000, 0.800000, 0.100000],
[0.800000, 0.800000, 0.100000],
[0.200000, 0.200000, 0.900000],
[0.200000, 0.200000, 0.100000],
[0.800000, 0.800000, 0.900000],
[0.300000, 0.900000, 0.700000],
[0.700000, 0.100000, 0.300000],
[0.700000, 0.900000, 0.300000],
[0.300000, 0.100000, 0.700000],
[0.300000, 0.100000, 0.300000],
[0.700000, 0.900000, 0.700000],
[0.700000, 0.100000, 0.700000],
[0.300000, 0.900000, 0.300000],
[0.300000, 0.700000, 0.100000],
[0.700000, 0.300000, 0.900000],
[0.700000, 0.300000, 0.100000],
[0.300000, 0.700000, 0.900000],
[0.300000, 0.300000, 0.900000],
[0.700000, 0.700000, 0.100000],
[0.700000, 0.700000, 0.900000],
[0.300000, 0.300000, 0.100000],
[0.200000, 0.900000, 0.200000],
[0.800000, 0.100000, 0.800000],
[0.800000, 0.900000, 0.800000],
[0.200000, 0.100000, 0.200000],
[0.800000, 0.100000, 0.200000],
[0.200000, 0.900000, 0.800000],
[0.200000, 0.100000, 0.800000],
[0.800000, 0.900000, 0.200000],
[0.900000, 0.200000, 0.800000],
[0.100000, 0.800000, 0.200000],
[0.900000, 0.800000, 0.200000],
[0.100000, 0.200000, 0.800000],
[0.100000, 0.800000, 0.800000],
[0.900000, 0.200000, 0.200000],
[0.100000, 0.200000, 0.200000],
[0.900000, 0.800000, 0.800000],
[0.900000, 0.300000, 0.300000],
[0.100000, 0.700000, 0.700000],
[0.900000, 0.700000, 0.700000],
[0.100000, 0.300000, 0.300000],
[0.100000, 0.300000, 0.700000],
[0.900000, 0.700000, 0.300000],
[0.100000, 0.700000, 0.300000],
[0.900000, 0.300000, 0.700000]])
for p in eqpositions:
self.assertTrue(
np.any(np.all(np.abs(muon_positions - p) < 1e-10, axis=1)))
class TestCLFC(unittest.TestCase):
def setUp(self):
self.assertTrue(have_lfclib)
self.sample = Sample()
def _set_a_cell(self):
self.sample.cell = Atoms(symbols=['Co'],
scaled_positions=[[0,0,0]],
cell=[[3.,0,0],
[0,3.,0],
[0,0,3.]])
def test_find_largest_sphere(self):
self.sample._reset(cell=True,muon=True,sym=True,magdefs=True)
with self.assertRaises(CellError):
find_largest_sphere(self.sample,[3,3,3])
self._set_a_cell()
with self.assertRaises(MuonError):
find_largest_sphere(self.sample,[3,3,3])
self.sample.add_muon([0.5,0.5,0.5])
with self.assertRaises(TypeError):
find_largest_sphere(self.sample,1)
with self.assertRaises(ValueError):
find_largest_sphere(self.sample,[0,1,2])
self.assertEqual(find_largest_sphere(self.sample,[1,1,1]),1.5)
self.sample.add_muon([1.,1.,1.],cartesian=True)
self.assertEqual(find_largest_sphere(self.sample,[1,1,1]),1.)
def test_locfield(self):
self.sample._reset(cell=True,muon=True,sym=True,magdefs=True)
# sample, ctype, supercellsize, radius, nnn = 2, rcont = 10.0, nangles = None, axis = None):
with self.assertRaises(TypeError):
locfield(None, None, None, None)
with self.assertRaises(TypeError):
locfield(self.sample, None, None, None)
with self.assertRaises(TypeError):
locfield(self.sample, 's', None, None)
with self.assertRaises(TypeError):
locfield(self.sample, 's', [2,2,2], None)
#with self.assertRaises(TypeError):
# locfield(self.sample, 's', [2,2,2], 3.)
with self.assertRaises(TypeError):
locfield(self.sample, 's', [2,2,2], 3., '2a')
with self.assertRaises(TypeError):
locfield(self.sample, 's', [2,2,2], 3., '2', '10b')
with self.assertRaises(ValueError):
locfield(self.sample, 'a', [2,2,2], 3.)
with self.assertRaises(ValueError):
locfield(self.sample, 'i', [2,2,2], 3.)
with self.assertRaises(ValueError):
locfield(self.sample, 's', [0,2,2], 3.)
