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updated to new AME format

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This commit is contained in:
Jonathan Shimwell 2022-10-26 21:08:12 +01:00
parent 6131136bd1
commit 9ff159a4db
2 changed files with 12 additions and 10 deletions
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12
openmc/data/data.py
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@ -223,19 +223,19 @@ def atomic_mass(isotope):
"""
if not _ATOMIC_MASS:
# Load data from AME2016 file
# Load data from AME2020 file, Note format change to AME2016
mass_file = os.path.join(os.path.dirname(__file__), 'mass_1.mas20.txt')
with open(mass_file, 'r') as ame:
# Read lines in file starting at line 40
for line in itertools.islice(ame, 39, None):
# Read lines in file starting at line 37
for line in itertools.islice(ame, 36, None):
name = f'{line[20:22].strip()}{int(line[16:19])}'
mass = float(line[96:99]) + 1e-6*float(
line[100:106] + '.' + line[107:112])
mass = float(line[106:109]) + 1e-6*float(
line[110:116] + '.' + line[117:123])
_ATOMIC_MASS[name.lower()] = mass
# For isotopes found in some libraries that represent all natural
# isotopes of their element (e.g. C0), calculate the atomic mass as
# the sum of the atomic mass times the natural abudance of the isotopes
# the sum of the atomic mass times the natural abundance of the isotopes
# that make up the element.
for element in ['C', 'Zn', 'Pt', 'Os', 'Tl']:
isotope_zero = element.lower() + '0'

10
tests/unit_tests/test_data_misc.py
View file

@ -76,15 +76,17 @@ def test_thin():
def test_atomic_mass():
assert openmc.data.atomic_mass('H1') == 1.00782503224
assert openmc.data.atomic_mass('U235') == 235.04392819
assert openmc.data.atomic_mass('H1') == 1.007825031898
assert openmc.data.atomic_mass('U235') == 235.043928117
assert openmc.data.atomic_mass('Li6') == 6.01512288742
assert openmc.data.atomic_mass('Pb220') == 220.025905
with pytest.raises(KeyError):
openmc.data.atomic_mass('U100')
def test_atomic_weight():
assert openmc.data.atomic_weight('C') == 12.011115164864455
assert openmc.data.atomic_weight('carbon') == 12.011115164864455
assert openmc.data.atomic_weight('C') == 12.011115164865895
assert openmc.data.atomic_weight('carbon') == 12.011115164865895
with pytest.raises(ValueError):
openmc.data.atomic_weight('Qt')