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Support endf.Material in from_endf methods (#3932)

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Paul Romano 2026-05-29 21:53:45 -05:00 • committed by GitHub
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16 changed files with 166 additions and 66 deletions
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7
openmc/data/angle_distribution.py
View file

@ -10,8 +10,8 @@ from openmc.mixin import EqualityMixin
from openmc.stats import Univariate, Tabular, Uniform, Legendre
from .function import INTERPOLATION_SCHEME
from .data import EV_PER_MEV
from .endf import get_head_record, get_cont_record, get_tab1_record, \
get_list_record, get_tab2_record
from .endf import as_evaluation, get_head_record, get_cont_record, \
get_tab1_record, get_list_record, get_tab2_record
class AngleDistribution(EqualityMixin):
@ -213,7 +213,7 @@ class AngleDistribution(EqualityMixin):
Parameters
----------
ev : openmc.data.endf.Evaluation
ev : openmc.data.endf.Evaluation or endf.Material
ENDF evaluation
mt : int
The MT value of the reaction to get angular distributions for
@ -224,6 +224,7 @@ class AngleDistribution(EqualityMixin):
Angular distribution
"""
ev = as_evaluation(ev)
file_obj = StringIO(ev.section[4, mt])
# Read HEAD record

25
openmc/data/decay.py
View file

@ -14,7 +14,8 @@ from openmc.mixin import EqualityMixin
from openmc.stats import Discrete, Tabular, Univariate, combine_distributions
from .data import gnds_name, zam
from .function import INTERPOLATION_SCHEME
from .endf import Evaluation, get_head_record, get_list_record, get_tab1_record
from .endf import (
as_evaluation, get_head_record, get_list_record, get_tab1_record)
# Gives name and (change in A, change in Z) resulting from decay
@ -75,7 +76,7 @@ class FissionProductYields(EqualityMixin):
Parameters
----------
ev_or_filename : str of openmc.data.endf.Evaluation
ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material
ENDF fission product yield evaluation to read from. If given as a
string, it is assumed to be the filename for the ENDF file.
@ -133,11 +134,7 @@ class FissionProductYields(EqualityMixin):
return energies, data
# Get evaluation if str is passed
if isinstance(ev_or_filename, Evaluation):
ev = ev_or_filename
else:
ev = Evaluation(ev_or_filename)
ev = as_evaluation(ev_or_filename)
# Assign basic nuclide properties
self.nuclide = {
@ -164,7 +161,7 @@ class FissionProductYields(EqualityMixin):
Parameters
----------
ev_or_filename : str or openmc.data.endf.Evaluation
ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material
ENDF fission product yield evaluation to read from. If given as a
string, it is assumed to be the filename for the ENDF file.
@ -292,7 +289,7 @@ class Decay(EqualityMixin):
Parameters
----------
ev_or_filename : str of openmc.data.endf.Evaluation
ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material
ENDF radioactive decay data evaluation to read from. If given as a
string, it is assumed to be the filename for the ENDF file.
@ -323,11 +320,7 @@ class Decay(EqualityMixin):
"""
def __init__(self, ev_or_filename):
# Get evaluation if str is passed
if isinstance(ev_or_filename, Evaluation):
ev = ev_or_filename
else:
ev = Evaluation(ev_or_filename)
ev = as_evaluation(ev_or_filename)
file_obj = StringIO(ev.section[8, 457])
@ -486,7 +479,7 @@ class Decay(EqualityMixin):
Parameters
----------
ev_or_filename : str or openmc.data.endf.Evaluation
ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material
ENDF radioactive decay data evaluation to read from. If given as a
string, it is assumed to be the filename for the ENDF file.
@ -649,5 +642,3 @@ def decay_energy(nuclide: str):
warn(f"Chain file '{chain_file}' does not have any decay energy.")
return _DECAY_ENERGY.get(nuclide, 0.0)

34
openmc/data/endf.py
View file

@ -12,7 +12,12 @@ import re
from .data import gnds_name
from .function import Tabulated1D
from endf.material import _LIBRARY, _SUBLIBRARY, get_materials as get_evaluations
from endf.material import (
Material,
_LIBRARY,
_SUBLIBRARY,
get_materials as get_evaluations,
)
from endf.incident_neutron import SUM_RULES
from endf.records import (
float_endf,
@ -44,7 +49,7 @@ class Evaluation:
Parameters
----------
filename_or_obj : str or file-like
filename_or_obj : str, file-like, or endf.Material
Path to ENDF file to read or an open file positioned at the start of an
ENDF material
@ -64,17 +69,25 @@ class Evaluation:
"""
def __init__(self, filename_or_obj):
self.section = {}
self.info = {}
self.target = {}
self.projectile = {}
self.reaction_list = []
if isinstance(filename_or_obj, Material):
self.section = dict(filename_or_obj.section_text)
self.section_data = filename_or_obj.section_data
self.material = filename_or_obj.MAT
self._read_header()
return
if isinstance(filename_or_obj, (str, PurePath)):
fh = open(str(filename_or_obj), 'r')
need_to_close = True
else:
fh = filename_or_obj
need_to_close = False
self.section = {}
self.info = {}
self.target = {}
self.projectile = {}
self.reaction_list = []
# Skip TPID record. Evaluators sometimes put in TPID records that are
# ill-formated because they lack MF/MT values or put them in the wrong
@ -199,3 +212,10 @@ class Evaluation:
self.target['mass_number'],
self.target['isomeric_state'])
def as_evaluation(ev_or_filename):
"""Return an object supporting OpenMC's legacy Evaluation interface."""
if isinstance(ev_or_filename, Evaluation):
return ev_or_filename
else:
return Evaluation(ev_or_filename)

7
openmc/data/fission_energy.py
View file

@ -5,7 +5,8 @@ from io import StringIO
import openmc.checkvalue as cv
from openmc.mixin import EqualityMixin
from .data import EV_PER_MEV
from .endf import get_cont_record, get_list_record, get_tab1_record, Evaluation
from .endf import (
as_evaluation, get_cont_record, get_list_record, get_tab1_record)
from .function import Function1D, Tabulated1D, Polynomial, sum_functions
@ -195,7 +196,7 @@ class FissionEnergyRelease(EqualityMixin):
Parameters
----------
ev : openmc.data.endf.Evaluation
ev : openmc.data.endf.Evaluation or endf.Material
ENDF evaluation
incident_neutron : openmc.data.IncidentNeutron
Corresponding incident neutron dataset
@ -206,7 +207,7 @@ class FissionEnergyRelease(EqualityMixin):
Fission energy release data
"""
cv.check_type('evaluation', ev, Evaluation)
ev = as_evaluation(ev)
# Check to make sure this ENDF file matches the expected isomer.
if ev.target['atomic_number'] != incident_neutron.atomic_number:

10
openmc/data/neutron.py
View file

@ -13,7 +13,8 @@ from . import HDF5_VERSION, HDF5_VERSION_MAJOR
from .ace import Library, Table, get_table, get_metadata
from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV, gnds_name
from .endf import (
Evaluation, SUM_RULES, get_head_record, get_tab1_record, get_evaluations)
Evaluation, SUM_RULES, as_evaluation, get_head_record, get_tab1_record,
get_evaluations)
from .fission_energy import FissionEnergyRelease
from .function import Tabulated1D, Sum, ResonancesWithBackground
from .njoy import make_ace, make_pendf
@ -652,7 +653,7 @@ class IncidentNeutron(EqualityMixin):
Parameters
----------
ev_or_filename : openmc.data.endf.Evaluation or str
ev_or_filename : openmc.data.endf.Evaluation, endf.Material, or str
ENDF evaluation to read from. If given as a string, it is assumed to
be the filename for the ENDF file.
@ -666,10 +667,7 @@ class IncidentNeutron(EqualityMixin):
Incident neutron continuous-energy data
"""
if isinstance(ev_or_filename, Evaluation):
ev = ev_or_filename
else:
ev = Evaluation(ev_or_filename)
ev = as_evaluation(ev_or_filename)
atomic_number = ev.target['atomic_number']
mass_number = ev.target['mass_number']

22
openmc/data/photon.py
View file

@ -15,7 +15,8 @@ from openmc.mixin import EqualityMixin
from . import HDF5_VERSION, HDF5_VERSION_MAJOR
from .ace import Table, get_metadata, get_table
from .data import ATOMIC_SYMBOL, EV_PER_MEV
from .endf import Evaluation, get_head_record, get_tab1_record, get_list_record
from .endf import (
as_evaluation, get_head_record, get_tab1_record, get_list_record)
from .function import Tabulated1D
@ -272,7 +273,7 @@ class AtomicRelaxation(EqualityMixin):
Parameters
----------
ev_or_filename : str or openmc.data.endf.Evaluation
ev_or_filename : str, openmc.data.endf.Evaluation, or endf.Material
ENDF atomic relaxation evaluation to read from. If given as a
string, it is assumed to be the filename for the ENDF file.
@ -282,10 +283,7 @@ class AtomicRelaxation(EqualityMixin):
Atomic relaxation data
"""
if isinstance(ev_or_filename, Evaluation):
ev = ev_or_filename
else:
ev = Evaluation(ev_or_filename)
ev = as_evaluation(ev_or_filename)
# Atomic relaxation data is always MF=28, MT=533
if (28, 533) not in ev.section:
@ -606,10 +604,10 @@ class IncidentPhoton(EqualityMixin):
Parameters
----------
photoatomic : str or openmc.data.endf.Evaluation
photoatomic : str, openmc.data.endf.Evaluation, or endf.Material
ENDF photoatomic data evaluation to read from. If given as a string,
it is assumed to be the filename for the ENDF file.
relaxation : str or openmc.data.endf.Evaluation, optional
relaxation : str, openmc.data.endf.Evaluation, or endf.Material, optional
ENDF atomic relaxation data evaluation to read from. If given as a
string, it is assumed to be the filename for the ENDF file.
@ -619,10 +617,7 @@ class IncidentPhoton(EqualityMixin):
Photon interaction data
"""
if isinstance(photoatomic, Evaluation):
ev = photoatomic
else:
ev = Evaluation(photoatomic)
ev = as_evaluation(photoatomic)
Z = ev.target['atomic_number']
data = cls(Z)
@ -1071,7 +1066,7 @@ class PhotonReaction(EqualityMixin):
Parameters
----------
ev : openmc.data.endf.Evaluation
ev : openmc.data.endf.Evaluation or endf.Material
ENDF photo-atomic interaction data evaluation
mt : int
The MT value of the reaction to get data for
@ -1082,6 +1077,7 @@ class PhotonReaction(EqualityMixin):
Photon reaction data
"""
ev = as_evaluation(ev)
rx = cls(mt)
# Read photon cross section

7
openmc/data/reaction.py
View file

@ -13,8 +13,8 @@ from .angle_distribution import AngleDistribution
from .angle_energy import AngleEnergy
from .correlated import CorrelatedAngleEnergy
from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV
from .endf import get_head_record, get_tab1_record, get_list_record, \
get_tab2_record, get_cont_record
from .endf import as_evaluation, get_head_record, get_tab1_record, \
get_list_record, get_tab2_record, get_cont_record
from .energy_distribution import EnergyDistribution, LevelInelastic, \
DiscretePhoton
from .function import Tabulated1D, Polynomial
@ -1151,7 +1151,7 @@ class Reaction(EqualityMixin):
Parameters
----------
ev : openmc.data.endf.Evaluation
ev : openmc.data.endf.Evaluation or endf.Material
ENDF evaluation
mt : int
The MT value of the reaction to get data for
@ -1162,6 +1162,7 @@ class Reaction(EqualityMixin):
Reaction data
"""
ev = as_evaluation(ev)
rx = Reaction(mt)
# Integrated cross section

7
openmc/data/resonance.py
View file

@ -7,7 +7,9 @@ import pandas as pd
import openmc.checkvalue as cv
from .data import NEUTRON_MASS
from .endf import get_head_record, get_cont_record, get_tab1_record, get_list_record
from .endf import (
as_evaluation, get_head_record, get_cont_record, get_tab1_record,
get_list_record)
try:
from .reconstruct import wave_number, penetration_shift, reconstruct_mlbw, \
reconstruct_slbw, reconstruct_rm
@ -77,7 +79,7 @@ class Resonances:
Parameters
----------
ev : openmc.data.endf.Evaluation
ev : openmc.data.endf.Evaluation or endf.Material
ENDF evaluation
Returns
@ -86,6 +88,7 @@ class Resonances:
Resonance data
"""
ev = as_evaluation(ev)
file_obj = io.StringIO(ev.section[2, 151])
# Determine whether discrete or continuous representation

3
openmc/data/resonance_covariance.py
View file

@ -74,7 +74,7 @@ class ResonanceCovariances(Resonances):
Parameters
----------
ev : openmc.data.endf.Evaluation
ev : openmc.data.endf.Evaluation or endf.Material
ENDF evaluation
resonances : openmc.data.Resonance object
openmc.data.Resonanance object generated from the same evaluation
@ -86,6 +86,7 @@ class ResonanceCovariances(Resonances):
Resonance covariance data
"""
ev = endf.as_evaluation(ev)
file_obj = io.StringIO(ev.section[32, 151])
# Determine whether discrete or continuous representation

7
openmc/data/thermal.py
View file

@ -1042,7 +1042,7 @@ class ThermalScattering(EqualityMixin):
Parameters
----------
ev_or_filename : openmc.data.endf.Evaluation or str
ev_or_filename : openmc.data.endf.Evaluation, endf.Material, or str
ENDF evaluation to read from. If given as a string, it is assumed to
be the filename for the ENDF file.
divide_incoherent_elastic : bool
@ -1056,10 +1056,7 @@ class ThermalScattering(EqualityMixin):
Thermal scattering data
"""
if isinstance(ev_or_filename, endf.Evaluation):
ev = ev_or_filename
else:
ev = endf.Evaluation(ev_or_filename)
ev = endf.as_evaluation(ev_or_filename)
# Read incoherent inelastic data
assert (7, 4) in ev.section, 'No MF=7, MT=4 found in thermal scattering'

12
openmc/deplete/chain.py
View file

@ -319,16 +319,16 @@ class Chain:
String arguments in ``decay_files``, ``fpy_files``, and
``neutron_files`` will be treated as file names to be read.
Alternatively, :class:`openmc.data.endf.Evaluation` instances
can be included in these arguments.
Alternatively, :class:`openmc.data.endf.Evaluation` or
``endf.Material`` instances can be included in these arguments.
Parameters
----------
decay_files : list of str or openmc.data.endf.Evaluation
decay_files : list of str, openmc.data.endf.Evaluation, or endf.Material
List of ENDF decay sub-library files
fpy_files : list of str or openmc.data.endf.Evaluation
fpy_files : list of str, openmc.data.endf.Evaluation, or endf.Material
List of ENDF neutron-induced fission product yield sub-library files
neutron_files : list of str or openmc.data.endf.Evaluation
neutron_files : list of str, openmc.data.endf.Evaluation, or endf.Material
List of ENDF neutron reaction sub-library files
reactions : iterable of str, optional
Transmutation reactions to include in the depletion chain, e.g.,
@ -363,7 +363,7 @@ class Chain:
print('Processing neutron sub-library files...')
reactions = {}
for f in neutron_files:
evaluation = openmc.data.endf.Evaluation(f)
evaluation = openmc.data.endf.as_evaluation(f)
name = evaluation.gnds_name
reactions[name] = {}
for mf, mt, nc, mod in evaluation.reaction_list:

22
tests/unit_tests/test_data_decay.py
View file

@ -100,6 +100,28 @@ def test_fpy(u235_yields):
ufloat_close(thermal['I135'], ufloat(0.0292737, 0.000819663))
def test_decay_from_endf_material(endf_data):
filename = os.path.join(endf_data, 'decay', 'dec-041_Nb_090.endf')
material = openmc.data.endf.get_evaluations(filename)[0]
data = openmc.data.Decay.from_endf(material)
assert data.nuclide['name'] == 'Nb90'
assert not data.nuclide['stable']
assert len(data.modes) == 2
def test_fpy_from_endf_material(endf_data):
filename = os.path.join(endf_data, 'nfy', 'nfy-092_U_235.endf')
material = openmc.data.endf.get_evaluations(filename)[0]
data = openmc.data.FissionProductYields.from_endf(material)
assert data.nuclide['name'] == 'U235'
assert data.energies == pytest.approx([0.0253, 500.e3, 1.4e7])
assert 'I135' in data.cumulative[0]
def test_sources(ba137m, nb90):
# Running .sources twice should give same objects
sources = ba137m.sources

22
tests/unit_tests/test_data_neutron.py
View file

@ -133,6 +133,28 @@ def test_attributes(pu239):
assert pu239.atomic_weight_ratio == pytest.approx(236.9986)
def test_from_endf_material(endf_data):
filename = os.path.join(endf_data, 'neutrons', 'n-001_H_001.endf')
material = openmc.data.endf.get_evaluations(filename)[0]
data = openmc.data.IncidentNeutron.from_endf(material)
assert data.name == 'H1'
assert data.atomic_number == 1
assert data.mass_number == 1
assert 2 in data.reactions
def test_fission_energy_from_endf_material(endf_data):
filename = os.path.join(endf_data, 'neutrons', 'n-092_U_235.endf')
material = openmc.data.endf.get_evaluations(filename)[0]
neutron = openmc.data.IncidentNeutron.from_endf(material)
data = openmc.data.FissionEnergyRelease.from_endf(material, neutron)
assert data.fragments(0.0) > 0.0
def test_fission_energy(pu239):
fer = pu239.fission_energy
assert isinstance(fer, openmc.data.FissionEnergyRelease)

24
tests/unit_tests/test_data_photon.py
View file

@ -149,3 +149,27 @@ def test_photodat_only(run_in_tmpdir, endf_data):
photoatomic_file = endf_dir / 'photoat' / 'photoat-001_H_000.endf'
data = openmc.data.IncidentPhoton.from_endf(photoatomic_file)
data.export_to_hdf5('tmp.h5', 'w')
def test_from_endf_material(endf_data):
endf_dir = Path(endf_data)
photoatomic_file = endf_dir / 'photoat' / 'photoat-001_H_000.endf'
relaxation_file = endf_dir / 'atomic_relax' / 'atom-001_H_000.endf'
photoatomic = openmc.data.endf.get_evaluations(photoatomic_file)[0]
relaxation = openmc.data.endf.get_evaluations(relaxation_file)[0]
data = openmc.data.IncidentPhoton.from_endf(photoatomic, relaxation)
assert data.atomic_number == 1
assert 502 in data.reactions
assert data.atomic_relaxation.binding_energy['K'] == pytest.approx(13.61)
def test_atomic_relaxation_from_endf_material(endf_data):
filename = Path(endf_data) / 'atomic_relax' / 'atom-001_H_000.endf'
material = openmc.data.endf.get_evaluations(filename)[0]
data = openmc.data.AtomicRelaxation.from_endf(material)
assert data.binding_energy['K'] == pytest.approx(13.61)
assert data.num_electrons['K'] == pytest.approx(1.0)

12
tests/unit_tests/test_data_thermal.py
View file

@ -148,6 +148,18 @@ def test_h2o_endf(endf_data):
'600K', '650K', '800K']
def test_from_endf_material(endf_data):
filename = os.path.join(endf_data, 'thermal_scatt', 'tsl-HinH2O.endf')
material = openmc.data.endf.get_evaluations(filename)[0]
h2o = openmc.data.ThermalScattering.from_endf(
material, divide_incoherent_elastic=True)
assert not h2o.elastic
assert h2o.atomic_weight_ratio == pytest.approx(0.99917)
assert h2o.temperatures[0] == '294K'
def test_hzrh_attributes(hzrh):
assert hzrh.atomic_weight_ratio == pytest.approx(0.99917)
assert hzrh.energy_max == pytest.approx(1.9734)

11
tests/unit_tests/test_endf.py
View file

@ -2,6 +2,17 @@ from openmc.data import endf
from pytest import approx
def test_evaluation_from_material(endf_data):
filename = f'{endf_data}/neutrons/n-001_H_001.endf'
material = endf.get_evaluations(filename)[0]
evaluation = endf.Evaluation(material)
assert evaluation.material == material.MAT
assert evaluation.gnds_name == 'H1'
assert evaluation.section == material.section_text
assert evaluation.reaction_list == material[1, 451]['section_list']
def test_float_endf():
assert endf.float_endf('+3.2146') == approx(3.2146)
assert endf.float_endf('.12345') == approx(0.12345)