diff --git a/docs/source/pythonapi/deplete/index.rst b/docs/source/pythonapi/deplete/index.rst index 30d2d4261..f3212bd61 100644 --- a/docs/source/pythonapi/deplete/index.rst +++ b/docs/source/pythonapi/deplete/index.rst @@ -29,7 +29,6 @@ Metaclasses :toctree: generated :nosignatures: - openmc.deplete.Settings openmc.deplete.Operator OpenMC Classes @@ -39,7 +38,6 @@ OpenMC Classes :toctree: generated :nosignatures: - openmc.deplete.OpenMCSettings openmc.deplete.Materials openmc.deplete.OpenMCOperator diff --git a/openmc/deplete/abc.py b/openmc/deplete/abc.py index 7fda93aa2..9d53f40bf 100644 --- a/openmc/deplete/abc.py +++ b/openmc/deplete/abc.py @@ -7,44 +7,9 @@ to run a full depletion simulation. from collections import namedtuple import os from pathlib import Path - from abc import ABCMeta, abstractmethod - -class Settings(object): - """The Settings class. - - Contains all parameters necessary for the integrator. - - Attributes - ---------- - output_dir : pathlib.Path - Path to output directory to save results. - chain_file : str - Path to the depletion chain XML file. Defaults to the - :envvar:`OPENMC_DEPLETE_CHAIN` environment variable if it exists. - dilute_initial : float - Initial atom density to add for nuclides that are zero in initial - condition to ensure they exist in the decay chain. Only done for - nuclides with reaction rates. Defaults to 1.0e3. - - """ - def __init__(self): - try: - self.chain_file = os.environ["OPENMC_DEPLETE_CHAIN"] - except KeyError: - self.chain_file = None - self.output_dir = '.' - self.dilute_initial = 1.0e3 - - @property - def output_dir(self): - return self._output_dir - - @output_dir.setter - def output_dir(self, output_dir): - self._output_dir = Path(output_dir) - +from .chain import Chain OperatorResult = namedtuple('OperatorResult', ['k', 'rates']) @@ -52,14 +17,30 @@ OperatorResult = namedtuple('OperatorResult', ['k', 'rates']) class Operator(metaclass=ABCMeta): """Abstract class defining a transport operator + Parameters + ---------- + chain_file : str, optional + + Attributes ---------- - settings : Settings - Settings object. + dilute_initial : float + Initial atom density to add for nuclides that are zero in initial + condition to ensure they exist in the decay chain. Only done for + nuclides with reaction rates. Defaults to 1.0e3. """ - def __init__(self, settings): - self.settings = settings + def __init__(self, chain_file=None): + self.dilute_initial = 1.0e3 + self.output_dir = '.' + + # Read depletion chain + if chain_file is None: + chain_file = os.environ.get("OPENMC_DEPLETE_CHAIN", None) + if chain_file is None: + raise IOError("No chain specified, either manually or in " + "environment variable OPENMC_DEPLETE_CHAIN.") + self.chain = Chain.from_xml(chain_file) @abstractmethod def __call__(self, vec, print_out=True): @@ -83,11 +64,11 @@ class Operator(metaclass=ABCMeta): def __enter__(self): # Save current directory and move to specific output directory self._orig_dir = os.getcwd() - if not self.settings.output_dir.exists(): - self.settings.output_dir.mkdir() # exist_ok parameter is 3.5+ + if not self.output_dir.exists(): + self.output_dir.mkdir() # exist_ok parameter is 3.5+ # In Python 3.6+, chdir accepts a Path directly - os.chdir(str(self.settings.output_dir)) + os.chdir(str(self.output_dir)) return self.initial_condition() @@ -95,6 +76,14 @@ class Operator(metaclass=ABCMeta): self.finalize() os.chdir(self._orig_dir) + @property + def output_dir(self): + return self._output_dir + + @output_dir.setter + def output_dir(self, output_dir): + self._output_dir = Path(output_dir) + @abstractmethod def initial_condition(self): """Performs final setup and returns initial condition. diff --git a/openmc/deplete/chain.py b/openmc/deplete/chain.py index ec8d79f81..9ffc3d93e 100644 --- a/openmc/deplete/chain.py +++ b/openmc/deplete/chain.py @@ -328,15 +328,7 @@ class Chain(object): chain = cls() # Load XML tree - try: - root = ET.parse(filename) - except Exception: - if filename is None: - msg = ("No chain specified, either manually or in environment " - "variable OPENMC_DEPLETE_CHAIN.") - else: - msg = 'Decay chain "{}" is invalid.'.format(filename) - raise IOError(msg) + root = ET.parse(str(filename)) for i, nuclide_elem in enumerate(root.findall('nuclide_table')): nuc = Nuclide.from_xml(nuclide_elem) @@ -367,10 +359,10 @@ class Chain(object): tree = ET.ElementTree(root_elem) if _have_lxml: - tree.write(filename, encoding='utf-8', pretty_print=True) + tree.write(str(filename), encoding='utf-8', pretty_print=True) else: clean_xml_indentation(root_elem) - tree.write(filename, encoding='utf-8') + tree.write(str(filename), encoding='utf-8') def form_matrix(self, rates): """Forms depletion matrix. diff --git a/openmc/deplete/openmc_wrapper.py b/openmc/deplete/openmc_wrapper.py index e5898997b..12ed27f22 100644 --- a/openmc/deplete/openmc_wrapper.py +++ b/openmc/deplete/openmc_wrapper.py @@ -24,9 +24,8 @@ import openmc import openmc.capi from openmc.data import JOULE_PER_EV from . import comm -from .abc import Settings, Operator, OperatorResult +from .abc import Operator, OperatorResult from .atom_number import AtomNumber -from .chain import Chain from .reaction_rates import ReactionRates @@ -40,77 +39,34 @@ def _distribute(items): j += chunk_size -class OpenMCSettings(Settings): - """Extends Settings to provide information OpenMC needs to run. - - Attributes - ---------- - output_dir : pathlib.Path - Path to output directory to save results. - chain_file : str - Path to the depletion chain XML file. Defaults to the - :envvar:`OPENMC_DEPLETE_CHAIN` environment variable if it exists. - dilute_initial : float - Initial atom density to add for nuclides that are zero in initial - condition to ensure they exist in the decay chain. Only done for - nuclides with reaction rates. Defaults to 1.0e3. - power : float - Power of the reactor in [W]. For a 2D problem, the power can be given in - W/cm as long as the "volume" assigned to a depletion material is - actually an area in cm^2. - round_number : bool - Whether or not to round output to OpenMC to 8 digits. - Useful in testing, as OpenMC is incredibly sensitive to exact values. - settings : openmc.Settings - Settings for OpenMC simulations - - """ - - _depletion_attrs = {'_output_dir', 'chain_file', 'dilute_initial', - 'round_number'} - - def __init__(self): - super().__init__() - self.round_number = False - - # Avoid setattr to create OpenMC settings - self.__dict__['settings'] = openmc.Settings() - - def __setattr__(self, name, value): - if hasattr(self.__class__, name): - # Use properties when appropriate - prop = getattr(self.__class__, name) - prop.fset(self, value) - elif name in self._depletion_attrs: - # For known attributes, store in dictionary - self.__dict__[name] = value - else: - # otherwise, delegate to openmc.Settings - setattr(self.__dict__['settings'], name, value) - - def __getattr__(self, name): - if name in self._depletion_attrs: - return self.__dict__[name] - else: - return getattr(self.__dict__['settings'], name) - - class OpenMCOperator(Operator): """OpenMC transport operator Parameters ---------- geometry : openmc.Geometry - The OpenMC geometry object. - settings : openmc.deplete.OpenMCSettings - Settings object. + OpenMC geometry object + settings : openmc.Settings + OpenMC Settings object + chain_file : str, optional + Path to the depletion chain XML file. Defaults to the + :envvar:`OPENMC_DEPLETE_CHAIN` environment variable if it exists. Attributes ---------- - settings : OpenMCSettings - Settings object. (From Operator) geometry : openmc.Geometry - The OpenMC geometry object. + OpenMC geometry object + settings : openmc.Settings + OpenMC settings object + dilute_initial : float + Initial atom density to add for nuclides that are zero in initial + condition to ensure they exist in the decay chain. Only done for + nuclides with reaction rates. Defaults to 1.0e3. + output_dir : pathlib.Path + Path to output directory to save results. + round_number : bool + Whether or not to round output to OpenMC to 8 digits. + Useful in testing, as OpenMC is incredibly sensitive to exact values. number : openmc.deplete.AtomNumber Total number of atoms in simulation. nuclides_with_data : set of str @@ -125,13 +81,12 @@ class OpenMCOperator(Operator): All burnable material IDs being managed by a single process """ - def __init__(self, geometry, settings): - super().__init__(settings) + def __init__(self, geometry, settings, chain_file=None): + super().__init__(chain_file) + self.round_number = False + self.settings = settings self.geometry = geometry - # Read depletion chain - self.chain = Chain.from_xml(settings.chain_file) - # Clear out OpenMC, create task lists, distribute openmc.reset_auto_ids() self.burnable_mats, volume, nuclides = self._get_burnable_mats() @@ -253,10 +208,9 @@ class OpenMCOperator(Operator): """ self.number = AtomNumber(local_mats, nuclides, volume, len(self.chain)) - if self.settings.dilute_initial != 0.0: + if self.dilute_initial != 0.0: for nuc in self._burnable_nucs: - self.number.set_atom_density(np.s_[:], nuc, - self.settings.dilute_initial) + self.number.set_atom_density(np.s_[:], nuc, self.dilute_initial) # Now extract the number densities and store for mat in self.geometry.get_all_materials().values(): @@ -290,7 +244,7 @@ class OpenMCOperator(Operator): # Create XML files if comm.rank == 0: self.geometry.export_to_xml() - self.settings.settings.export_to_xml() + self.settings.export_to_xml() self._generate_materials_xml() # Initialize OpenMC library @@ -322,7 +276,7 @@ class OpenMCOperator(Operator): # If nuclide is zero, do not add to the problem. if val > 0.0: - if self.settings.round_number: + if self.round_number: val_magnitude = np.floor(np.log10(val)) val_scaled = val / 10**val_magnitude val_round = round(val_scaled, 8) diff --git a/tests/dummy_geometry.py b/tests/dummy_geometry.py index d66261669..ca2efd663 100644 --- a/tests/dummy_geometry.py +++ b/tests/dummy_geometry.py @@ -17,9 +17,8 @@ class DummyGeometry(Operator): y_2(1.5) ~ 3.1726475740397628 """ - - def __init__(self, settings): - super().__init__(settings) + def __init__(self): + pass def __call__(self, vec, power, print_out=False): """Evaluates F(y) diff --git a/tests/regression_tests/test_deplete_full.py b/tests/regression_tests/test_deplete_full.py index 1ae2cee1f..22125d039 100644 --- a/tests/regression_tests/test_deplete_full.py +++ b/tests/regression_tests/test_deplete_full.py @@ -32,13 +32,8 @@ def test_full(run_in_tmpdir): # Load geometry from example geometry, lower_left, upper_right = generate_problem(n_rings, n_wedges) - # Depletion settings - settings = openmc.deplete.OpenMCSettings() - settings.chain_file = str(Path(__file__).parents[2] / 'chains' / - 'chain_simple.xml') - settings.round_number = True - - # Add OpenMC-specific settings + # OpenMC-specific settings + settings = openmc.Settings() settings.particles = 100 settings.batches = 100 settings.inactive = 40 @@ -47,7 +42,10 @@ def test_full(run_in_tmpdir): settings.seed = 1 settings.verbosity = 3 - op = openmc.deplete.OpenMCOperator(geometry, settings) + # Create operator + chain_file = Path(__file__).parents[2] / 'chains' / 'chain_simple.xml' + op = openmc.deplete.OpenMCOperator(geometry, settings, chain_file) + op.round_number = True # Power and timesteps dt1 = 15.*24*60*60 # 15 days @@ -60,7 +58,7 @@ def test_full(run_in_tmpdir): openmc.deplete.integrator.predictor(op, dt, power) # Get path to test and reference results - path_test = settings.output_dir / 'depletion_results.h5' + path_test = op.output_dir / 'depletion_results.h5' path_reference = Path(__file__).with_name('test_reference.h5') # If updating results, do so and return diff --git a/tests/unit_tests/test_deplete_cecm.py b/tests/unit_tests/test_deplete_cecm.py index 3daa7a048..97659b892 100644 --- a/tests/unit_tests/test_deplete_cecm.py +++ b/tests/unit_tests/test_deplete_cecm.py @@ -14,10 +14,8 @@ from tests import dummy_geometry def test_cecm(run_in_tmpdir): """Integral regression test of integrator algorithm using CE/CM.""" - settings = openmc.deplete.Settings() - settings.output_dir = "test_integrator_regression" - - op = dummy_geometry.DummyGeometry(settings) + op = dummy_geometry.DummyGeometry() + op.output_dir = "test_integrator_regression" # Perform simulation using the MCNPX/MCNP6 algorithm dt = [0.75, 0.75] @@ -25,7 +23,7 @@ def test_cecm(run_in_tmpdir): openmc.deplete.cecm(op, dt, power, print_out=False) # Load the files - res = results.read_results(settings.output_dir / "depletion_results.h5") + res = results.read_results(op.output_dir / "depletion_results.h5") _, y1 = utilities.evaluate_single_nuclide(res, "1", "1") _, y2 = utilities.evaluate_single_nuclide(res, "1", "2") diff --git a/tests/unit_tests/test_deplete_predictor.py b/tests/unit_tests/test_deplete_predictor.py index be8497f5f..42a3c13a3 100644 --- a/tests/unit_tests/test_deplete_predictor.py +++ b/tests/unit_tests/test_deplete_predictor.py @@ -14,10 +14,8 @@ from tests import dummy_geometry def test_predictor(run_in_tmpdir): """Integral regression test of integrator algorithm using predictor/corrector""" - settings = openmc.deplete.Settings() - settings.output_dir = "test_integrator_regression" - - op = dummy_geometry.DummyGeometry(settings) + op = dummy_geometry.DummyGeometry() + op.output_dir = "test_integrator_regression" # Perform simulation using the predictor algorithm dt = [0.75, 0.75] @@ -25,7 +23,7 @@ def test_predictor(run_in_tmpdir): openmc.deplete.predictor(op, dt, power, print_out=False) # Load the files - res = results.read_results(settings.output_dir / "depletion_results.h5") + res = results.read_results(op.output_dir / "depletion_results.h5") _, y1 = utilities.evaluate_single_nuclide(res, "1", "1") _, y2 = utilities.evaluate_single_nuclide(res, "1", "2")