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Add news and a new test file for DiffractionObject
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‎news/deprecate.rst‎

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**Added:**
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* <news item>
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**Changed:**
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* <news item>
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**Deprecated:**
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* Diffraction_object class, renamed to DiffractionObject
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**Removed:**
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* <news item>
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**Fixed:**
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* <news item>
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**Security:**
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* <news item>

‎tests/test_diffraction_object.py‎

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from pathlib import Path
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import numpy as np
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import pytest
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from freezegun import freeze_time
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from diffpy.utils.scattering_objects.diffraction_object import DiffractionObject
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params = [
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( # Default
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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True,
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),
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( # Compare same attributes
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[
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"test",
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0.71,
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"x-ray",
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[np.array([1, 2]), np.array([3, 4])],
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[np.array([1, 2]), np.array([3, 4])],
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[np.array([1, 2]), np.array([3, 4])],
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{"thing1": 1, "thing2": "thing2"},
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],
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[
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"test",
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0.7100001,
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"x-ray",
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[np.array([1.00001, 2.00001]), np.array([3.00001, 4.00001])],
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[np.array([1.00001, 2.00001]), np.array([3.00001, 4.00001])],
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[np.array([1.00001, 2.00001]), np.array([3.00001, 4.00001])],
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{"thing1": 1, "thing2": "thing2"},
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],
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True,
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),
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( # Different names
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[
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"test1",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"test2",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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False,
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),
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( # Different wavelengths
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[
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"",
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0.71,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"",
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0.711,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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False,
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),
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( # Different wavelengths
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[
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"",
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0.71,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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False,
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),
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( # Different scat_quantity
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"",
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None,
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"x-ray",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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False,
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),
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( # Different on_q
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[
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"",
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None,
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"",
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[np.array([1, 2]), np.array([3, 4])],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"",
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None,
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"",
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[np.array([1.01, 2]), np.array([3, 4])],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{},
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],
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False,
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),
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( # Different on_tth
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.array([1, 2]), np.array([3, 4])],
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[np.empty(0), np.empty(0)],
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{},
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],
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.array([1.01, 2]), np.array([3, 4])],
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[np.empty(0), np.empty(0)],
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{},
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],
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False,
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),
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( # Different on_d
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.array([1, 2]), np.array([3, 4])],
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{},
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],
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.array([1.01, 2]), np.array([3, 4])],
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{},
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],
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False,
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),
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( # Different metadata
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{"thing1": 0, "thing2": "thing2"},
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],
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[
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"",
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None,
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"",
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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[np.empty(0), np.empty(0)],
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{"thing1": 1, "thing2": "thing2"},
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],
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False,
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),
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]
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@pytest.mark.parametrize("inputs1, inputs2, expected", params)
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def test_diffraction_objects_equality(inputs1, inputs2, expected):
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diffraction_object1 = DiffractionObject()
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diffraction_object2 = DiffractionObject()
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diffraction_object1_attributes = [key for key in diffraction_object1.__dict__ if not key.startswith("_")]
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for i, attribute in enumerate(diffraction_object1_attributes):
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setattr(diffraction_object1, attribute, inputs1[i])
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setattr(diffraction_object2, attribute, inputs2[i])
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assert (diffraction_object1 == diffraction_object2) == expected
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def test_dump(tmp_path, mocker):
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x, y = np.linspace(0, 5, 6), np.linspace(0, 5, 6)
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directory = Path(tmp_path)
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file = directory / "testfile"
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test = DiffractionObject()
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test.wavelength = 1.54
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test.name = "test"
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test.scat_quantity = "x-ray"
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test.insert_scattering_quantity(
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x, y, "q", metadata={"thing1": 1, "thing2": "thing2", "package_info": {"package2": "3.4.5"}}
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)
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mocker.patch("importlib.metadata.version", return_value="3.3.0")
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with freeze_time("2012-01-14"):
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test.dump(file, "q")
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with open(file, "r") as f:
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actual = f.read()
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expected = (
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"[Diffraction_object]\nname = test\nwavelength = 1.54\nscat_quantity = x-ray\nthing1 = 1\n"
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"thing2 = thing2\npackage_info = {'package2': '3.4.5', 'diffpy.utils': '3.3.0'}\n"
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"creation_time = 2012-01-14 00:00:00\n\n"
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"#### start data\n0.000000000000000000e+00 0.000000000000000000e+00\n"
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"1.000000000000000000e+00 1.000000000000000000e+00\n"
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"2.000000000000000000e+00 2.000000000000000000e+00\n"
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"3.000000000000000000e+00 3.000000000000000000e+00\n"
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"4.000000000000000000e+00 4.000000000000000000e+00\n"
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"5.000000000000000000e+00 5.000000000000000000e+00\n"
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)
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assert actual == expected
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