created regression test for FluxDepleteOperator

- new data file: tests/micro_xs_simple.csv
- created regression test based on pincell example
- moved old depletion regression test to new folder:
  tests/regression_tests/deplete/transport_deplete

tests/micro_xs_simple.csv

@@ -1,13 +1,7 @@
-,fission,"(n,gamma)"
-U234,0.1,0.0
-U235,0.1,0.0
-U238,0.9,0.0
-U236,0.4,0.0
-O16,0.0,0.0
-O17,0.0,0.0
-I135,0.0,0.1
-Xe135,0.0,0.9
-Xe136,0.0,0.0
-Cs135,0.0,0.0
-Gd157,0.0,0.1
-Gd156,0.0,0.1
+nuclide,"(n,gamma)",fission
+U234,23.518634203050645,0.49531930067650976
+U235,10.621118186344665,49.10955932965905
+U238,0.8652742788116043,0.10579281644765708
+U236,9.095623870006154,0.32315392339237936
+O16,0.0029535689693132015,0.0
+O17,0.05980775766572907,0.0

tests/regression_tests/deplete/no_transport_deplete/test.py

@@ -0,0 +1,106 @@
+""" Full system test suite. """
+
+from math import floor
+import shutil
+from pathlib import Path
+
+from difflib import unified_diff
+import numpy as np
+import pytest
+import openmc
+from openmc.data import JOULE_PER_EV
+import openmc.deplete
+from openmc.deplete import FluxDepletionOperator
+
+
+from tests.regression_tests import config
+
+
+@pytest.fixture(scope="module")
+def vol_nuc():
+    fuel = openmc.Material(name="uo2")
+    fuel.add_element("U", 1, percent_type="ao", enrichment=4.25)
+    fuel.add_element("O", 2)
+    fuel.set_density("g/cc", 10.4)
+
+    fuel.volume = np.pi * 0.42 ** 2
+
+    nuclides = {}
+    for nuc, t in fuel.get_nuclide_atom_densities().items():
+        nuclides[nuc] = t[1] * 1e24
+
+    # Load geometry from example
+    return (fuel.volume, nuclides)
+
+
+@pytest.mark.parametrize("multiproc", [True, False])
+def test_full(run_in_tmpdir, vol_nuc, multiproc):
+    """Full system test suite.
+
+    Runs an OpenMC depletion calculation and verifies
+    that the outputs match a reference file. Sensitive to changes in
+    OpenMC.
+
+    """
+
+    # Create operator
+    micro_xs_file = Path(__file__).parents[3] / 'micro_xs_simple.csv'
+    micro_xs = FluxDepletionOperator.create_micro_xs_from_csv(micro_xs_file)
+    chain_file = Path(__file__).parents[3] / 'chain_simple.xml'
+    flux = 1164719970082145.0 # flux from pincell example
+    op = FluxDepletionOperator(vol_nuc[0], vol_nuc[1], micro_xs, flux, chain_file, dilute_initial=0.0)
+
+    # Power and timesteps
+    dt = [30] # single step
+    power = 174 # W/cm
+
+    # Perform simulation using the predictor algorithm
+    openmc.deplete.pool.USE_MULTIPROCESSING = multiproc
+    openmc.deplete.PredictorIntegrator(op, dt, power, timestep_units='d').integrate()
+
+    # Get path to test and reference results
+    path_test = op.output_dir / 'depletion_results.h5'
+    path_reference = Path(__file__).with_name('test_reference.h5')
+
+    # If updating results, do so and return
+    if config['update']:
+        shutil.copyfile(str(path_test), str(path_reference))
+        return
+
+    # Load the reference/test results
+    res_test = openmc.deplete.Results(path_test)
+    res_ref = openmc.deplete.Results(path_reference)
+
+    # Assert same mats
+    for mat in res_ref[0].mat_to_ind:
+        assert mat in res_test[0].mat_to_ind, \
+            "Material {} not in new results.".format(mat)
+    for nuc in res_ref[0].nuc_to_ind:
+        assert nuc in res_test[0].nuc_to_ind, \
+            "Nuclide {} not in new results.".format(nuc)
+
+    for mat in res_test[0].mat_to_ind:
+        assert mat in res_ref[0].mat_to_ind, \
+            "Material {} not in old results.".format(mat)
+    for nuc in res_test[0].nuc_to_ind:
+        assert nuc in res_ref[0].nuc_to_ind, \
+            "Nuclide {} not in old results.".format(nuc)
+
+    tol = 1.0e-6
+    for mat in res_test[0].mat_to_ind:
+        for nuc in res_test[0].nuc_to_ind:
+            _, y_test = res_test.get_atoms(mat, nuc)
+            _, y_old = res_ref.get_atoms(mat, nuc)
+
+            # Test each point
+            correct = True
+            for i, ref in enumerate(y_old):
+                if ref != y_test[i]:
+                    if ref != 0.0:
+                        correct = np.abs(y_test[i] - ref) / ref <= tol
+                    else:
+                        correct = False
+
+            assert correct, "Discrepancy in mat {} and nuc {}\n{}\n{}".format(
+                mat, nuc, y_old, y_test)
+

tests/regression_tests/deplete/transport_deplete/test.py

@@ -52,7 +52,7 @@ def test_full(run_in_tmpdir, problem, multiproc):
     model = openmc.Model(geometry=geometry, settings=settings)
 
     # Create operator
-    chain_file = Path(__file__).parents[2] / 'chain_simple.xml'
+    chain_file = Path(__file__).parents[3] / 'chain_simple.xml'
     op = openmc.deplete.Operator(model, chain_file)
     op.round_number = True