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🐛 FIX: Add __str__ method to Orbital Class #4829

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merged 5 commits into from
Mar 31, 2021
Merged

🐛 FIX: Add __str__ method to Orbital Class #4829

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076fc53
Merge pull request #1 from aiidateam/develop
NinadBhat Mar 17, 2021
358cf46
Add __str__ to Orbital class
NinadBhat Mar 20, 2021
5bf01ae
Adding test
NinadBhat Mar 23, 2021
26c94b5
Merge branch 'develop' into issue_4347_RecursionError_for_orbital_class
chrisjsewell Mar 30, 2021
0a54de3
Merge branch 'develop' into issue_4347_RecursionError_for_orbital_class
chrisjsewell Mar 31, 2021
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6 changes: 6 additions & 0 deletions aiida/tools/data/orbital/orbital.py
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Original file line number Diff line number Diff line change
Expand Up @@ -112,6 +112,12 @@ def __init__(self, **kwargs):
def __repr__(self):
return f'<{self.__class__.__name__}: {str(self)}>'

def __str__(self) -> str:
orb_dict = self.get_orbital_dict()

position_string = f"{orb_dict['position'][0]:.4f},{orb_dict['position'][1]:.4f},{orb_dict['position'][2]:.4f}"
return f'Orbital @ {position_string}'

def _validate_keys(self, input_dict):
"""
Checks all the input_dict and tries to validate them, to ensure
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7 changes: 7 additions & 0 deletions tests/tools/data/orbital/test_orbitals.py
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Expand Up @@ -20,6 +20,13 @@
class TestOrbital(AiidaTestCase):
"""Test the Orbital base class"""

def test_orbital_str(self):
""""Test the output of __str__ method"""
orbital = Orbital(position=(1, 2, 3))
expected_output = 'Orbital @ 1.0000,2.0000,3.0000'

self.assertEqual(str(orbital), expected_output)

def test_required_fields(self):
"""Verify that required fields are validated."""
# position is required
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