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Add another test
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jan-janssen committed Jul 17, 2024
1 parent 272abe2 commit 3d6d312
Showing 1 changed file with 10 additions and 1 deletion.
11 changes: 10 additions & 1 deletion tests/test_analyse_phonopy.py
Original file line number Diff line number Diff line change
@@ -1,6 +1,8 @@
import unittest
from ase.build import bulk
import numpy as np
from structuretoolkit.analyse.phonopy import get_equivalent_atoms
from structuretoolkit.common.phonopy import atoms_to_phonopy, phonopy_to_atoms


try:
Expand All @@ -14,9 +16,16 @@
@unittest.skipIf(
spglib_not_available, "spglib is not installed, so the spglib tests are skipped."
)
class TestEquivalentAtoms(unittest.TestCase):
class TestPhonopyAtoms(unittest.TestCase):
def test_get_equivalent_atoms(self):
equivalent_atoms = get_equivalent_atoms(
structure=bulk("Al", cubic=True), symprec=1e-5, angle_tolerance=-1.0
)
self.assertTrue(all(equivalent_atoms == [0, 0, 0, 0]))

def test_convert(self):
structure = bulk("Al", cubic=True)
structure_converted = phonopy_to_atoms(atoms_to_phonopy(structure))
self.assertTrue(np.all(structure.symbols == structure_converted.symbols))
self.assertTrue(np.all(structure.positions == structure_converted.positions))
self.assertTrue(np.all(structure.cell == structure_converted.cell))

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