def test_length(self):
"""
Similar to FloatWithUnitTest.test_time.
Check whether EnergyArray and FloatWithUnit have same behavior.
"""
x = LengthArray(4.2, "ang")
self.assertAlmostEqual(float(x.to("cm")), 4.2e-08)
self.assertEqual(float(x.to("pm")), 420)
self.assertEqual(str(x / 2), "2.1 ang")
def test_length(self):
"""
Similar to FloatWithUnitTest.test_time.
Check whether EnergyArray and FloatWithUnit have same behavior.
"""
x = LengthArray(4.2, "ang")
self.assertAlmostEqual(x.to("cm"), 4.2e-08)
self.assertEqual(x.to("pm"), 420)
self.assertEqual(str(x / 2), "2.1 ang")
def test_factors(self):
e = EnergyArray([27.21138386, 1], "eV").to("Ha")
self.assertTrue(str(e).endswith("Ha"))
l = LengthArray([1.0], "ang").to("bohr")
self.assertTrue(str(l).endswith(" bohr"))
v = ArrayWithUnit([1, 2, 3], "bohr^3").to("ang^3")
self.assertTrue(str(v).endswith(' ang^3'))
def from_file(name):
# ---------- last structure
with open(name, 'r') as f:
lines = f.readlines()
lines = lines[-(rin.natot + 5):]
# ---------- lattice
lattice = [[float(x) for x in line.split()] for line in lines[1:4]
] # in Bohr, each column is a lattice vector
lattice = np.array(LengthArray(lattice, 'bohr').to('ang')) # Bohr --> Ang
lattice = lattice.T # each row is a lattice vector
# ---------- internal coordinates
coords = [[float(x) for x in line.split()] for line in lines[5:]]
# ---------- species
species = [
itertools.repeat(typ, times=num)
for typ, num in zip(rin.atype, rin.nat)
]
species = list(itertools.chain.from_iterable(species))
structure = Structure(lattice, species, coords)
return structure
def test_factors(self):
e = EnergyArray([27.21138386, 1], "eV").to("Ha")
self.assertTrue(str(e) == "[ 0.99999996 0.03674932] Ha")
l = LengthArray([1.0], "ang").to("bohr")
self.assertTrue(str(l) == "[ 1.88972612] bohr")
v = ArrayWithUnit([1, 2, 3], "bohr^3").to("ang^3")
self.assertTrue(str(v) == '[ 0.14818471 0.29636942 0.44455413] ang^3')
