def test_negative_k_points_are_parsed(self):
"""Checking that negative k-points are parsed from PROCAR format strings"""
procar_string = " k-point 119 : -0.01282051 0.00000000 0.00000000 weight = 0.00500000\n k-point 122 : 0.00000000-0.01282051 0.01282051 weight = 0.00500000\n k-point 1 : -0.50000000 0.00000000-0.50000000 weight = 0.00500000"
self.assertEqual(procar.k_point_parser(procar_string),
[[-0.01282051, 0.00000000, 0.00000000],
[0.00000000, -0.01282051, 0.01282051],
[-0.50000000, 0.00000000, -0.50000000]])
def test_negative_k_points_are_parsed(self):
"""Checking that negative k-points are parsed from PROCAR format strings"""
procar_string = " k-point 119 : -0.01282051 0.00000000 0.00000000 weight = 0.00500000\n k-point 122 : 0.00000000-0.01282051 0.01282051 weight = 0.00500000\n k-point 1 : -0.50000000 0.00000000-0.50000000 weight = 0.00500000"
k_points = procar.k_point_parser(procar_string)
np.testing.assert_array_equal([k.frac_coords for k in k_points],
[[-0.01282051, 0.00000000, 0.00000000],
[0.00000000, -0.01282051, 0.01282051],
[-0.50000000, 0.00000000, -0.50000000]])
self.assertEqual([k.weight for k in k_points], [0.005, 0.005, 0.005])
def test_k_points_are_parsed(self):
"""Checking that k-points are parsed from PROCAR format strings"""
procar_string = " k-point 1 : 0.50000000 0.25000000 0.75000000 weight = 0.00806452\nk-point 2 : 0.50000000 0.25735294 0.74264706 weight = 0.00806452"
k_points = procar.k_point_parser(procar_string)
np.testing.assert_array_equal([k.frac_coords for k in k_points],
[[0.50000000, 0.25000000, 0.75000000],
[0.50000000, 0.25735294, 0.74264706]])
self.assertEqual([k.weight for k in k_points],
[0.00806452, 0.00806452])
def test_k_points_are_parsed( self ):
"""Checking that k-points are parsed from PROCAR format strings"""
procar_string = " k-point 1 : 0.50000000 0.25000000 0.75000000 weight = 0.00806452\nk-point 2 : 0.50000000 0.25735294 0.74264706 weight = 0.00806452"
k_points = procar.k_point_parser( procar_string )
np.testing.assert_array_equal( [ k.frac_coords for k in k_points ],
[ [ 0.50000000, 0.25000000, 0.75000000 ],
[ 0.50000000, 0.25735294, 0.74264706 ] ] )
self.assertEqual( [ k.weight for k in k_points ],
[ 0.00806452, 0.00806452 ] )
def test_negative_k_points_are_parsed( self ):
"""Checking that negative k-points are parsed from PROCAR format strings"""
procar_string = " k-point 119 : -0.01282051 0.00000000 0.00000000 weight = 0.00500000\n k-point 122 : 0.00000000-0.01282051 0.01282051 weight = 0.00500000\n k-point 1 : -0.50000000 0.00000000-0.50000000 weight = 0.00500000"
k_points = procar.k_point_parser( procar_string )
np.testing.assert_array_equal( [ k.frac_coords for k in k_points ],
[ [-0.01282051, 0.00000000, 0.00000000],
[ 0.00000000, -0.01282051, 0.01282051],
[-0.50000000, 0.00000000, -0.50000000] ] )
self.assertEqual( [ k.weight for k in k_points ],
[ 0.005, 0.005, 0.005 ] )
def test_k_points_are_parsed(self):
"""Checking that k-points are parsed from PROCAR format strings"""
procar_string = " k-point 1 : 0.50000000 0.25000000 0.75000000 weight = 0.00806452\nk-point 2 : 0.50000000 0.25735294 0.74264706 weight = 0.00806452"
self.assertEqual(procar.k_point_parser(procar_string),
[[0.50000000, 0.25000000, 0.75000000],
[0.50000000, 0.25735294, 0.74264706]])
