Beispiel #1
0
 def __attrs_post_init__(self):
   if self.units == 'angstrom':
     self.coords = [unit_conversion.angstrom2bohr(x) for x in self.coords]
     self.units = 'bohr'
Beispiel #2
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 def test_angstrom2bohr_numpy(self):
   x = np.random.uniform(size=(3,))
   x1 = units.angstrom2bohr(x)
   x2 = np.array([units.angstrom2bohr(v) for v in x])
   np.testing.assert_allclose(x1, x2)
Beispiel #3
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 def test_bohr_angstrom_idempotent(self):
   x = np.random.uniform()
   x1 = units.angstrom2bohr(units.bohr2angstrom(x))
   self.assertAlmostEqual(x, x1, places=10)
Beispiel #4
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 def test_angstrom2bohr(self):
   self.assertAlmostEqual(units.angstrom2bohr(2), 3.77945225091, places=10)