added tests for double precision and invalid dtype

FrederikLizakJohansen · Sep 16, 2024 · 4be1f37 · 4be1f37
1 parent db7226e
commit 4be1f37
Showing 1 changed file with 55 additions and 15 deletions.
diff --git a/debyecalculator/test_debye_calculator.py b/debyecalculator/test_debye_calculator.py
@@ -30,20 +30,59 @@ def debye_calc():
 def normalize_counts(data, eps=1e-16):
     return data / (np.max(data) + eps)
 
-@pytest.mark.parametrize("filename, qstep, gr_qstep, radii, expected_iq, expected_sq, expected_fq, expected_gr", [
-    ('AntiFluorite_Co2O.cif', 0.05, 0.05, 10.0, 
-     'iq_AntiFluorite_Co2O_radius10.0.dat', 
-     'sq_AntiFluorite_Co2O_radius10.0.dat', 
-     'fq_AntiFluorite_Co2O_radius10.0.dat', 
-     'gr_AntiFluorite_Co2O_radius10.0.dat'),
-
-    ('icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz', 0.1, 0.1, None, 
-     'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Iq.dat', 
-     'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Sq.dat', 
-     'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Fq.dat',
-     'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Gr.dat')
+@pytest.mark.parametrize("filename, qstep, gr_qstep, radii, dtype, expected_iq, expected_sq, expected_fq, expected_gr", [
+    (
+        'AntiFluorite_Co2O.cif', 
+        0.05, 
+        0.05,
+        10.0,
+        torch.float32,
+        'iq_AntiFluorite_Co2O_radius10.0.dat', 
+        'sq_AntiFluorite_Co2O_radius10.0.dat', 
+        'fq_AntiFluorite_Co2O_radius10.0.dat', 
+        'gr_AntiFluorite_Co2O_radius10.0.dat'
+    ),
+    
+    (
+        'AntiFluorite_Co2O.cif', 
+        0.05, 
+        0.05,
+        10.0,
+        torch.float64,
+        'iq_AntiFluorite_Co2O_radius10.0.dat', 
+        'sq_AntiFluorite_Co2O_radius10.0.dat', 
+        'fq_AntiFluorite_Co2O_radius10.0.dat', 
+        'gr_AntiFluorite_Co2O_radius10.0.dat'
+    ),
+
+    (
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz', 
+        0.1,
+        0.1,
+        None, 
+        torch.float32,
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Iq.dat', 
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Sq.dat', 
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Fq.dat',
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Gr.dat'
+    ),
+
+    (
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz', 
+        0.1,
+        0.1,
+        None, 
+        torch.float64,
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Iq.dat', 
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Sq.dat', 
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Fq.dat',
+        'icsd_001504_cc_r6_lc_2.85_6_tetragonal_Gr.dat'
+    )
 ])
-def test_scattering(debye_calc, filename, qstep, gr_qstep, radii, expected_iq, expected_sq, expected_fq, expected_gr):
+def test_scattering(debye_calc, filename, qstep, gr_qstep, radii, dtype, expected_iq, expected_sq, expected_fq, expected_gr):
+
+    # Set dtype of calculator
+    debye_calc.update_parameters(dtype=dtype)
 
     # Load the expected PDF
     expected_data = np.genfromtxt(f'debyecalculator/unittests_files/{expected_gr}', delimiter=',', skip_header=1)
@@ -93,7 +132,8 @@ def test_invalid_input(debye_calc):
     invalid_params = [
         {'qmin': -1.0}, {'qmax': -1.0}, {'qstep': -1.0}, {'qdamp': -1.0},
         {'rmin': -1.0}, {'rmax': -1.0}, {'rstep': -1.0}, {'rthres': -1.0},
-        {'biso': -1.0}, {'batch_size': -1}, {'device': 'x'}, {'radiation_type': 'x'}
+        {'biso': -1.0}, {'batch_size': -1}, {'device': 'x'}, {'radiation_type': 'x'},
+        {'dtype': torch.float16}
     ]
 
     for param in invalid_params:
@@ -209,4 +249,4 @@ def test_optimal_qstep(debye_calc):
     calc = debye_calc
     # Optimal qstep is π / (rmax + rstep), with a small tolerance for computational uncertainty
     optimal_qstep = math.pi / (calc.rmax + calc.rstep) + 1e-5
-    assert calc.qstep <= optimal_qstep, f"Expected qstep <= {optimal_qstep}, but got qstep = {calc.qstep}"
+    assert calc.qstep <= optimal_qstep, f"Expected qstep <= {optimal_qstep}, but got qstep = {calc.qstep}"