Update tests to handle small floating point differences

tests/test_generator.py

@@ -3,12 +3,10 @@
 
 import numpy as np
 import pytest
-from deepdiff import DeepDiff
 from monty.serialization import dumpfn, loadfn
 from pymatgen.electronic_structure.core import Spin
 
-from pytaser import generator,tas
-from pytaser import dasgenerator
+from pytaser import generator, tas
 
 
 def test_gaussian(datapath_gaas):
@@ -370,8 +368,14 @@ def test_generate_tas(generated_class, light, dark, tas_object, conditions):
     )
 
     assert tas_class.tas_total.all() == tas_object.tas_total.all()
-    assert DeepDiff(tas_class.jdos_diff_if, tas_object.jdos_diff_if) == {}
-    assert DeepDiff(tas_class.jdos_light_if, tas_object.jdos_light_if) == {}
+    for if_tuple in tas_class.jdos_diff_if:
+        np.testing.assert_array_almost_equal(
+            tas_class.jdos_diff_if[if_tuple], tas_object.jdos_diff_if[if_tuple]
+        )
+        np.testing.assert_array_almost_equal(
+            tas_class.jdos_light_if[if_tuple],
+            tas_object.jdos_light_if[if_tuple],
+        )
     assert (
         tas_class.jdos_light_total.all() == tas_object.jdos_light_total.all()
     )
@@ -449,7 +453,9 @@ def test_from_mpid(mocker, datapath_gaas, generated_class, conditions):
     assert gaas2534.vb == generated_class.vb
     assert gaas2534.cb == generated_class.cb
 
-#Tests for DASGenerator class
+
+# Tests for DASGenerator class
+
 
 def test_DAS_from_vasprun(
     tio2_das_conditions,
@@ -461,36 +467,47 @@ def test_DAS_from_vasprun(
         AssertionError,
     ):
         np.testing.assert_array_almost_equal(
-            das_class_vr_only.das_total, das_class_with_waveder.das_total, decimal=1
+            das_class_vr_only.das_total,
+            das_class_with_waveder.das_total,
+            decimal=1,
         )
-    
+
     assert das_class_vr_only.jdos_newSys_total.size
-    np.testing.assert_array_almost_equal(
-        das_class_vr_only.jdos_newSys_total.any(), das_class_with_waveder.jdos_newSys_total.any()
+    np.testing.assert_allclose(
+        das_class_vr_only.jdos_newSys_total.any(),
+        das_class_with_waveder.jdos_newSys_total.any(),
+        rtol=1e-4,
     )
-    
+
     assert das_class_vr_only.jdos_newSys_if
     for key, array in das_class_vr_only.jdos_newSys_if.items():
-        np.testing.assert_array_almost_equal(
-            array, das_class_with_waveder.jdos_newSys_if[key]
+        np.testing.assert_allclose(
+            array, das_class_with_waveder.jdos_newSys_if[key], rtol=1e-4
         )
 
     assert das_class_vr_only.jdos_ref_total.size
-    np.testing.assert_array_almost_equal(
-        das_class_vr_only.jdos_ref_total, das_class_with_waveder.jdos_ref_total
+    np.testing.assert_allclose(
+        das_class_vr_only.jdos_ref_total,
+        das_class_with_waveder.jdos_ref_total,
+        rtol=1e-4,
     )
-    
+
     assert das_class_vr_only.jdos_ref_if
     for key, array in das_class_vr_only.jdos_ref_if.items():
-        np.testing.assert_array_almost_equal(
-            array, das_class_with_waveder.jdos_ref_if[key]
+        np.testing.assert_allclose(
+            array, das_class_with_waveder.jdos_ref_if[key], rtol=1e-4
         )
 
     assert das_class_vr_only.energy_mesh_ev.size
-    np.testing.assert_array_almost_equal(
-        das_class_vr_only.energy_mesh_ev, das_class_with_waveder.energy_mesh_ev
+    np.testing.assert_allclose(
+        das_class_vr_only.energy_mesh_ev,
+        das_class_with_waveder.energy_mesh_ev,
+        rtol=1e-4,
+    )
+    assert (
+        das_class_vr_only.bandgap_newSys
+        == das_class_with_waveder.bandgap_newSys
     )
-    assert das_class_vr_only.bandgap_newSys == das_class_with_waveder.bandgap_newSys
     assert das_class_vr_only.bandgap_ref == das_class_with_waveder.bandgap_ref
     assert das_class_vr_only.temp == tio2_das_conditions[2]
     assert das_class_vr_only.temp == das_class_with_waveder.temp
@@ -499,39 +516,43 @@ def test_DAS_from_vasprun(
     assert das_class_vr_only.alpha_ref is None
 
 
-
 def test_generate_das(das_class_with_waveder, das_object, tio2_das_conditions):
-
     assert das_class_with_waveder.das_total.size
-    np.testing.assert_array_almost_equal(
-        das_class_with_waveder.das_total, das_object.das_total
+    np.testing.assert_allclose(
+        das_class_with_waveder.das_total, das_object.das_total, rtol=1e-3
     )
 
     assert das_class_with_waveder.jdos_newSys_total.size
-    np.testing.assert_array_almost_equal(
-        das_class_with_waveder.jdos_newSys_total, das_object.jdos_newSys_total
+    np.testing.assert_allclose(
+        das_class_with_waveder.jdos_newSys_total,
+        das_object.jdos_newSys_total,
+        rtol=1e-3,
     )
 
     assert das_class_with_waveder.jdos_newSys_if
     for key, array in das_class_with_waveder.jdos_newSys_if.items():
-        np.testing.assert_array_almost_equal(
-            array, das_object.jdos_newSys_if[key]
+        np.testing.assert_allclose(
+            array, das_object.jdos_newSys_if[key], rtol=1e-3
         )
 
     assert das_class_with_waveder.jdos_ref_total.size
-    np.testing.assert_array_almost_equal(
-        das_class_with_waveder.jdos_ref_total, das_object.jdos_ref_total
+    np.testing.assert_allclose(
+        das_class_with_waveder.jdos_ref_total,
+        das_object.jdos_ref_total,
+        rtol=1e-3,
     )
 
     assert das_class_with_waveder.jdos_ref_if
     for key, array in das_class_with_waveder.jdos_ref_if.items():
-        np.testing.assert_array_almost_equal(
-            array, das_object.jdos_ref_if[key]
+        np.testing.assert_allclose(
+            array, das_object.jdos_ref_if[key], rtol=1e-3
         )
 
     assert das_class_with_waveder.energy_mesh_ev.size
-    np.testing.assert_array_almost_equal(
-        das_class_with_waveder.energy_mesh_ev, das_object.energy_mesh_ev
+    np.testing.assert_allclose(
+        das_class_with_waveder.energy_mesh_ev,
+        das_object.energy_mesh_ev,
+        rtol=1e-3,
     )
 
     assert das_class_with_waveder.bandgap_newSys == das_object.bandgap_newSys
@@ -540,22 +561,23 @@ def test_generate_das(das_class_with_waveder, das_object, tio2_das_conditions):
     assert das_class_with_waveder.temp == das_object.temp
 
     assert das_class_with_waveder.alpha_newSys.size
-    np.testing.assert_array_almost_equal(
-        das_class_with_waveder.alpha_newSys, das_object.alpha_newSys
+    np.testing.assert_allclose(
+        das_class_with_waveder.alpha_newSys, das_object.alpha_newSys, rtol=1e-3
     )
 
     assert das_class_with_waveder.alpha_ref.size
-    np.testing.assert_array_almost_equal(
-        das_class_with_waveder.alpha_ref, das_object.alpha_ref)
+    np.testing.assert_allclose(
+        das_class_with_waveder.alpha_ref, das_object.alpha_ref, rtol=1e-3
+    )
 
     assert das_class_with_waveder.weighted_jdos_newSys_if
     for key, array in das_class_with_waveder.weighted_jdos_newSys_if.items():
-        np.testing.assert_array_almost_equal(
-            array, das_object.weighted_jdos_newSys_if[key]
+        np.testing.assert_allclose(
+            array, das_object.weighted_jdos_newSys_if[key], rtol=1e-3
         )
 
     assert das_class_with_waveder.weighted_jdos_ref_if
     for key, array in das_class_with_waveder.weighted_jdos_ref_if.items():
-        np.testing.assert_array_almost_equal(
-            array, das_object.weighted_jdos_ref_if[key]
+        np.testing.assert_allclose(
+            array, das_object.weighted_jdos_ref_if[key], rtol=1e-3
         )