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93.52

/openmc/data/data.py

1	import itertools	11✔
2	import json	11✔
3	import os	11✔
4	import re	11✔
5	from pathlib import Path	11✔
6	from math import sqrt, log	11✔
7	from warnings import warn	11✔
8
9	from endf.data import (ATOMIC_NUMBER, ATOMIC_SYMBOL, ELEMENT_SYMBOL,	11✔
10	EV_PER_MEV, K_BOLTZMANN)
11
12	# Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions
13	# of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3),
14	# pp. 293-306 (2013). The "representative isotopic abundance" values from
15	# column 9 are used except where an interval is given, in which case the
16	# "best measurement" is used.
17	# Note that the abundances are given as atomic fractions!
18	NATURAL_ABUNDANCE = {	11✔
19	'H1': 0.99984426, 'H2': 0.00015574, 'He3': 0.000002,
20	'He4': 0.999998, 'Li6': 0.07589, 'Li7': 0.92411,
21	'Be9': 1.0, 'B10': 0.1982, 'B11': 0.8018,
22	'C12': 0.988922, 'C13': 0.011078, 'N14': 0.996337,
23	'N15': 0.003663, 'O16': 0.9976206, 'O17': 0.000379,
24	'O18': 0.0020004, 'F19': 1.0, 'Ne20': 0.9048,
25	'Ne21': 0.0027, 'Ne22': 0.0925, 'Na23': 1.0,
26	'Mg24': 0.78951, 'Mg25': 0.1002, 'Mg26': 0.11029,
27	'Al27': 1.0, 'Si28': 0.9222968, 'Si29': 0.0468316,
28	'Si30': 0.0308716, 'P31': 1.0, 'S32': 0.9504074,
29	'S33': 0.0074869, 'S34': 0.0419599, 'S36': 0.0001458,
30	'Cl35': 0.757647, 'Cl37': 0.242353, 'Ar36': 0.003336,
31	'Ar38': 0.000629, 'Ar40': 0.996035, 'K39': 0.932581,
32	'K40': 0.000117, 'K41': 0.067302, 'Ca40': 0.96941,
33	'Ca42': 0.00647, 'Ca43': 0.00135, 'Ca44': 0.02086,
34	'Ca46': 0.00004, 'Ca48': 0.00187, 'Sc45': 1.0,
35	'Ti46': 0.0825, 'Ti47': 0.0744, 'Ti48': 0.7372,
36	'Ti49': 0.0541, 'Ti50': 0.0518, 'V50': 0.0025,
37	'V51': 0.9975, 'Cr50': 0.04345, 'Cr52': 0.83789,
38	'Cr53': 0.09501, 'Cr54': 0.02365, 'Mn55': 1.0,
39	'Fe54': 0.05845, 'Fe56': 0.91754, 'Fe57': 0.02119,
40	'Fe58': 0.00282, 'Co59': 1.0, 'Ni58': 0.680769,
41	'Ni60': 0.262231, 'Ni61': 0.011399, 'Ni62': 0.036345,
42	'Ni64': 0.009256, 'Cu63': 0.6915, 'Cu65': 0.3085,
43	'Zn64': 0.4917, 'Zn66': 0.2773, 'Zn67': 0.0404,
44	'Zn68': 0.1845, 'Zn70': 0.0061, 'Ga69': 0.60108,
45	'Ga71': 0.39892, 'Ge70': 0.2052, 'Ge72': 0.2745,
46	'Ge73': 0.0776, 'Ge74': 0.3652, 'Ge76': 0.0775,
47	'As75': 1.0, 'Se74': 0.0086, 'Se76': 0.0923,
48	'Se77': 0.076, 'Se78': 0.2369, 'Se80': 0.498,
49	'Se82': 0.0882, 'Br79': 0.50686, 'Br81': 0.49314,
50	'Kr78': 0.00355, 'Kr80': 0.02286, 'Kr82': 0.11593,
51	'Kr83': 0.115, 'Kr84': 0.56987, 'Kr86': 0.17279,
52	'Rb85': 0.7217, 'Rb87': 0.2783, 'Sr84': 0.0056,
53	'Sr86': 0.0986, 'Sr87': 0.07, 'Sr88': 0.8258,
54	'Y89': 1.0, 'Zr90': 0.5145, 'Zr91': 0.1122,
55	'Zr92': 0.1715, 'Zr94': 0.1738, 'Zr96': 0.028,
56	'Nb93': 1.0, 'Mo92': 0.14649, 'Mo94': 0.09187,
57	'Mo95': 0.15873, 'Mo96': 0.16673, 'Mo97': 0.09582,
58	'Mo98': 0.24292, 'Mo100': 0.09744, 'Ru96': 0.0554,
59	'Ru98': 0.0187, 'Ru99': 0.1276, 'Ru100': 0.126,
60	'Ru101': 0.1706, 'Ru102': 0.3155, 'Ru104': 0.1862,
61	'Rh103': 1.0, 'Pd102': 0.0102, 'Pd104': 0.1114,
62	'Pd105': 0.2233, 'Pd106': 0.2733, 'Pd108': 0.2646,
63	'Pd110': 0.1172, 'Ag107': 0.51839, 'Ag109': 0.48161,
64	'Cd106': 0.01245, 'Cd108': 0.00888, 'Cd110': 0.1247,
65	'Cd111': 0.12795, 'Cd112': 0.24109, 'Cd113': 0.12227,
66	'Cd114': 0.28754, 'Cd116': 0.07512, 'In113': 0.04281,
67	'In115': 0.95719, 'Sn112': 0.0097, 'Sn114': 0.0066,
68	'Sn115': 0.0034, 'Sn116': 0.1454, 'Sn117': 0.0768,
69	'Sn118': 0.2422, 'Sn119': 0.0859, 'Sn120': 0.3258,
70	'Sn122': 0.0463, 'Sn124': 0.0579, 'Sb121': 0.5721,
71	'Sb123': 0.4279, 'Te120': 0.0009, 'Te122': 0.0255,
72	'Te123': 0.0089, 'Te124': 0.0474, 'Te125': 0.0707,
73	'Te126': 0.1884, 'Te128': 0.3174, 'Te130': 0.3408,
74	'I127': 1.0, 'Xe124': 0.00095, 'Xe126': 0.00089,
75	'Xe128': 0.0191, 'Xe129': 0.26401, 'Xe130': 0.04071,
76	'Xe131': 0.21232, 'Xe132': 0.26909, 'Xe134': 0.10436,
77	'Xe136': 0.08857, 'Cs133': 1.0, 'Ba130': 0.0011,
78	'Ba132': 0.001, 'Ba134': 0.0242, 'Ba135': 0.0659,
79	'Ba136': 0.0785, 'Ba137': 0.1123, 'Ba138': 0.717,
80	'La138': 0.0008881, 'La139': 0.9991119, 'Ce136': 0.00186,
81	'Ce138': 0.00251, 'Ce140': 0.88449, 'Ce142': 0.11114,
82	'Pr141': 1.0, 'Nd142': 0.27153, 'Nd143': 0.12173,
83	'Nd144': 0.23798, 'Nd145': 0.08293, 'Nd146': 0.17189,
84	'Nd148': 0.05756, 'Nd150': 0.05638, 'Sm144': 0.0308,
85	'Sm147': 0.15, 'Sm148': 0.1125, 'Sm149': 0.1382,
86	'Sm150': 0.0737, 'Sm152': 0.2674, 'Sm154': 0.2274,
87	'Eu151': 0.4781, 'Eu153': 0.5219, 'Gd152': 0.002,
88	'Gd154': 0.0218, 'Gd155': 0.148, 'Gd156': 0.2047,
89	'Gd157': 0.1565, 'Gd158': 0.2484, 'Gd160': 0.2186,
90	'Tb159': 1.0, 'Dy156': 0.00056, 'Dy158': 0.00095,
91	'Dy160': 0.02329, 'Dy161': 0.18889, 'Dy162': 0.25475,
92	'Dy163': 0.24896, 'Dy164': 0.2826, 'Ho165': 1.0,
93	'Er162': 0.00139, 'Er164': 0.01601, 'Er166': 0.33503,
94	'Er167': 0.22869, 'Er168': 0.26978, 'Er170': 0.1491,
95	'Tm169': 1.0, 'Yb168': 0.00123, 'Yb170': 0.02982,
96	'Yb171': 0.14086, 'Yb172': 0.21686, 'Yb173': 0.16103,
97	'Yb174': 0.32025, 'Yb176': 0.12995, 'Lu175': 0.97401,
98	'Lu176': 0.02599, 'Hf174': 0.0016, 'Hf176': 0.0526,
99	'Hf177': 0.186, 'Hf178': 0.2728, 'Hf179': 0.1362,
100	'Hf180': 0.3508, 'Ta180_m1': 0.0001201, 'Ta181': 0.9998799,
101	'W180': 0.0012, 'W182': 0.265, 'W183': 0.1431,
102	'W184': 0.3064, 'W186': 0.2843, 'Re185': 0.374,
103	'Re187': 0.626, 'Os184': 0.0002, 'Os186': 0.0159,
104	'Os187': 0.0196, 'Os188': 0.1324, 'Os189': 0.1615,
105	'Os190': 0.2626, 'Os192': 0.4078, 'Ir191': 0.373,
106	'Ir193': 0.627, 'Pt190': 0.00012, 'Pt192': 0.00782,
107	'Pt194': 0.32864, 'Pt195': 0.33775, 'Pt196': 0.25211,
108	'Pt198': 0.07356, 'Au197': 1.0, 'Hg196': 0.0015,
109	'Hg198': 0.1004, 'Hg199': 0.1694, 'Hg200': 0.2314,
110	'Hg201': 0.1317, 'Hg202': 0.2974, 'Hg204': 0.0682,
111	'Tl203': 0.29524, 'Tl205': 0.70476, 'Pb204': 0.014,
112	'Pb206': 0.241, 'Pb207': 0.221, 'Pb208': 0.524,
113	'Bi209': 1.0, 'Th230': 0.0002, 'Th232': 0.9998,
114	'Pa231': 1.0, 'U234': 0.000054, 'U235': 0.007204,
115	'U238': 0.992742
116	}
117
118	DADZ = {	11✔
119	'(n,2nd)': (-3, -1),
120	'(n,2n)': (-1, 0),
121	'(n,3n)': (-2, 0),
122	'(n,na)': (-4, -2),
123	'(n,n3a)': (-12, -6),
124	'(n,2na)': (-5, -2),
125	'(n,3na)': (-6, -2),
126	'(n,np)': (-1, -1),
127	'(n,n2a)': (-8, -4),
128	'(n,2n2a)': (-9, -4),
129	'(n,nd)': (-2, -1),
130	'(n,nt)': (-3, -1),
131	'(n,n3He)': (-3, -2),
132	'(n,nd2a)': (-10, -5),
133	'(n,nt2a)': (-11, -5),
134	'(n,4n)': (-3, 0),
135	'(n,2np)': (-2, -1),
136	'(n,3np)': (-3, -1),
137	'(n,n2p)': (-2, -2),
138	'(n,npa)': (-5, -3),
139	'(n,gamma)': (1, 0),
140	'(n,p)': (0, -1),
141	'(n,d)': (-1, -1),
142	'(n,t)': (-2, -1),
143	'(n,3He)': (-2, -2),
144	'(n,a)': (-3, -2),
145	'(n,2a)': (-7, -4),
146	'(n,3a)': (-11, -6),
147	'(n,2p)': (-1, -2),
148	'(n,pa)': (-4, -3),
149	'(n,t2a)': (-10, -5),
150	'(n,d2a)': (-9, -5),
151	'(n,pd)': (-2, -2),
152	'(n,pt)': (-3, -2),
153	'(n,da)': (-5, -3),
154	'(n,5n)': (-4, 0),
155	'(n,6n)': (-5, 0),
156	'(n,2nt)': (-4, -1),
157	'(n,ta)': (-6, -3),
158	'(n,4np)': (-4, -1),
159	'(n,3nd)': (-4, -1),
160	'(n,nda)': (-6, -3),
161	'(n,2npa)': (-6, -3),
162	'(n,7n)': (-6, 0),
163	'(n,8n)': (-7, 0),
164	'(n,5np)': (-5, -1),
165	'(n,6np)': (-6, -1),
166	'(n,7np)': (-7, -1),
167	'(n,4na)': (-7, -2),
168	'(n,5na)': (-8, -2),
169	'(n,6na)': (-9, -2),
170	'(n,7na)': (-10, -2),
171	'(n,4nd)': (-5, -1),
172	'(n,5nd)': (-6, -1),
173	'(n,6nd)': (-7, -1),
174	'(n,3nt)': (-5, -1),
175	'(n,4nt)': (-6, -1),
176	'(n,5nt)': (-7, -1),
177	'(n,6nt)': (-8, -1),
178	'(n,2n3He)': (-4, -2),
179	'(n,3n3He)': (-5, -2),
180	'(n,4n3He)': (-6, -2),
181	'(n,3n2p)': (-4, -2),
182	'(n,3n2a)': (-10, -4),
183	'(n,3npa)': (-7, -3),
184	'(n,dt)': (-4, -2),
185	'(n,npd)': (-3, -2),
186	'(n,npt)': (-4, -2),
187	'(n,ndt)': (-5, -2),
188	'(n,np3He)': (-4, -3),
189	'(n,nd3He)': (-5, -3),
190	'(n,nt3He)': (-6, -3),
191	'(n,nta)': (-7, -3),
192	'(n,2n2p)': (-3, -2),
193	'(n,p3He)': (-4, -3),
194	'(n,d3He)': (-5, -3),
195	'(n,3Hea)': (-6, -4),
196	'(n,4n2p)': (-5, -2),
197	'(n,4n2a)': (-11, -4),
198	'(n,4npa)': (-8, -3),
199	'(n,3p)': (-2, -3),
200	'(n,n3p)': (-3, -3),
201	'(n,3n2pa)': (-8, -4),
202	'(n,5n2p)': (-6, -2),
203	}
204
205	# Values here are from the Committee on Data for Science and Technology
206	# (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/).
207
208	# Unit conversions
209	JOULE_PER_EV = 1.602176634e-19	11✔
210
211	# Avogadro's constant
212	AVOGADRO = 6.02214076e23	11✔
213
214	# Neutron mass in units of amu
215	NEUTRON_MASS = 1.00866491595	11✔
216
217	# Used in atomic_mass function as a cache
218	_ATOMIC_MASS: dict[str, float] = {}	11✔
219
220	# Regex for GNDS nuclide names (used in zam function)
221	_GNDS_NAME_RE = re.compile(r'([A-Zn][a-z]*)(\d+)((?:_[em]\d+)?)')	11✔
222
223	# Used in half_life function as a cache
224	_HALF_LIFE: dict[str, float] = {}	11✔
225	_LOG_TWO = log(2.0)	11✔
226
227	def atomic_mass(isotope):	11✔
228	"""Return atomic mass of isotope in atomic mass units.
229
230	Atomic mass data comes from the `Atomic Mass Evaluation 2020
231	<https://doi.org/10.1088/1674-1137/abddaf>`_.
232
233	Parameters
234	----------
235	isotope : str
236	Name of isotope, e.g., 'Pu239'
237
238	Returns
239	-------
240	float
241	Atomic mass of isotope in [amu]
242
243	"""
244	if not _ATOMIC_MASS:	11✔
245
246	# Load data from AME2020 file
247	mass_file = os.path.join(os.path.dirname(__file__), 'mass_1.mas20.txt')	11✔
248	with open(mass_file, 'r') as ame:	11✔
249	# Read lines in file starting at line 37
250	for line in itertools.islice(ame, 36, None):	11✔
251	name = f'{line[20:22].strip()}{int(line[16:19])}'	11✔
252	mass = float(line[106:109]) + 1e-6*float(	11✔
253	line[110:116] + '.' + line[117:123])
254	_ATOMIC_MASS[name.lower()] = mass	11✔
255
256	# For isotopes found in some libraries that represent all natural
257	# isotopes of their element (e.g. C0), calculate the atomic mass as
258	# the sum of the atomic mass times the natural abundance of the isotopes
259	# that make up the element.
260	for element in ['C', 'Zn', 'Pt', 'Os', 'Tl', 'V']:	11✔
261	isotope_zero = element.lower() + '0'	11✔
262	_ATOMIC_MASS[isotope_zero] = 0.	11✔
263	for iso, abundance in isotopes(element):	11✔
264	_ATOMIC_MASS[isotope_zero] += abundance * _ATOMIC_MASS[iso.lower()]	11✔
265
266	# Get rid of metastable information
267	if '_' in isotope:	11✔
268	isotope = isotope[:isotope.find('_')]	11✔
269
270	return _ATOMIC_MASS[isotope.lower()]	11✔
271
272
273	def atomic_weight(element):	11✔
274	"""Return atomic weight of an element in atomic mass units.
275
276	Computes an average of the atomic mass of each of element's naturally
277	occurring isotopes weighted by their relative abundance.
278
279	Parameters
280	----------
281	element : str
282	Element symbol (e.g., 'H') or name (e.g., 'helium')
283
284	Returns
285	-------
286	float
287	Atomic weight of element in [amu]
288
289	"""
290	weight = 0.	11✔
291	for nuclide, abundance in isotopes(element):	11✔
292	weight += atomic_mass(nuclide) * abundance	11✔
293	if weight > 0.:	11✔
294	return weight	11✔
295	else:
296	raise ValueError(f"No naturally-occurring isotopes for element '{element}'.")	11✔
297
298
299	def half_life(isotope):	11✔
300	"""Return half-life of isotope in seconds or None if isotope is stable
301
302	Half-life values are from the `ENDF/B-VIII.0 decay sublibrary
303	<https://www.nndc.bnl.gov/endf-b8.0/download.html>`_.
304
305	.. versionadded:: 0.13.1
306
307	Parameters
308	----------
309	isotope : str
310	Name of isotope, e.g., 'Pu239'
311
312	Returns
313	-------
314	float
315	Half-life of isotope in [s]
316
317	"""
318	global _HALF_LIFE
319	if not _HALF_LIFE:	11✔
320	# Load ENDF/B-VIII.0 data from JSON file
321	half_life_path = Path(__file__).with_name('half_life.json')	11✔
322	_HALF_LIFE = json.loads(half_life_path.read_text())	11✔
323
324	return _HALF_LIFE.get(isotope.lower())	11✔
325
326
327	def decay_constant(isotope):	11✔
328	"""Return decay constant of isotope in [s^-1]
329
330	Decay constants are based on half-life values from the
331	:func:`~openmc.data.half_life` function. When the isotope is stable, a decay
332	constant of zero is returned.
333
334	.. versionadded:: 0.13.1
335
336	Parameters
337	----------
338	isotope : str
339	Name of isotope, e.g., 'Pu239'
340
341	Returns
342	-------
343	float
344	Decay constant of isotope in [s^-1]
345
346	See also
347	--------
348	openmc.data.half_life
349
350	"""
351	t = half_life(isotope)	11✔
352	return _LOG_TWO / t if t else 0.0	11✔
353
354
355	def water_density(temperature, pressure=0.1013):	11✔
356	"""Return the density of liquid water at a given temperature and pressure.
357
358	The density is calculated from a polynomial fit using equations and values
359	from the 2012 version of the IAPWS-IF97 formulation. Only the equations
360	for region 1 are implemented here. Region 1 is limited to liquid water
361	below 100 [MPa] with a temperature above 273.15 [K], below 623.15 [K], and
362	below saturation.
363
364	Reference: International Association for the Properties of Water and Steam,
365	"Revised Release on the IAPWS Industrial Formulation 1997 for the
366	Thermodynamic Properties of Water and Steam", IAPWS R7-97(2012).
367
368	Parameters
369	----------
370	temperature : float
371	Water temperature in units of [K]
372	pressure : float
373	Water pressure in units of [MPa]
374
375	Returns
376	-------
377	float
378	Water density in units of [g/cm^3]
379
380	"""
381
382	# Make sure the temperature and pressure are inside the min/max region 1
383	# bounds. (Relax the 273.15 bound to 273 in case a user wants 0 deg C data
384	# but they only use 3 digits for their conversion to K.)
385	if pressure > 100.0:	11✔
UNCOV 386	warn("Results are not valid for pressures above 100 MPa.")	×
387	elif pressure < 0.0:	11✔
UNCOV 388	raise ValueError("Pressure must be positive.")	×
389	if temperature < 273:	11✔
UNCOV 390	warn("Results are not valid for temperatures below 273.15 K.")	×
391	elif temperature > 623.15:	11✔
UNCOV 392	warn("Results are not valid for temperatures above 623.15 K.")	×
393	elif temperature <= 0.0:	11✔
UNCOV 394	raise ValueError('Temperature must be positive.')	×
395
396	# IAPWS region 4 parameters
397	n4 = [0.11670521452767e4, -0.72421316703206e6, -0.17073846940092e2,	11✔
398	0.12020824702470e5, -0.32325550322333e7, 0.14915108613530e2,
399	-0.48232657361591e4, 0.40511340542057e6, -0.23855557567849,
400	0.65017534844798e3]
401
402	# Compute the saturation temperature at the given pressure.
403	beta = pressure**(0.25)	11✔
404	E = beta*2 + n4[2] beta + n4[5]	11✔
405	F = n4[0] * beta*2 + n4[3] beta + n4[6]	11✔
406	G = n4[1] * beta*2 + n4[4] beta + n4[7]	11✔
407	D = 2.0 * G / (-F - sqrt(F*2 - 4 E * G))	11✔
408	T_sat = 0.5 * (n4[9] + D	11✔
409	- sqrt((n4[9] + D)*2 - 4.0 (n4[8] + n4[9] * D)))
410
411	# Make sure we aren't above saturation. (Relax this bound by .2 degrees
412	# for deg C to K conversions.)
413	if temperature > T_sat + 0.2:	11✔
UNCOV 414	warn("Results are not valid for temperatures above saturation "	×
415	"(above the boiling point).")
416
417	# IAPWS region 1 parameters
418	R_GAS_CONSTANT = 0.461526 # kJ / kg / K	11✔
419	ref_p = 16.53 # MPa	11✔
420	ref_T = 1386 # K	11✔
421	n1f = [0.14632971213167, -0.84548187169114, -0.37563603672040e1,	11✔
422	0.33855169168385e1, -0.95791963387872, 0.15772038513228,
423	-0.16616417199501e-1, 0.81214629983568e-3, 0.28319080123804e-3,
424	-0.60706301565874e-3, -0.18990068218419e-1, -0.32529748770505e-1,
425	-0.21841717175414e-1, -0.52838357969930e-4, -0.47184321073267e-3,
426	-0.30001780793026e-3, 0.47661393906987e-4, -0.44141845330846e-5,
427	-0.72694996297594e-15, -0.31679644845054e-4, -0.28270797985312e-5,
428	-0.85205128120103e-9, -0.22425281908000e-5, -0.65171222895601e-6,
429	-0.14341729937924e-12, -0.40516996860117e-6, -0.12734301741641e-8,
430	-0.17424871230634e-9, -0.68762131295531e-18, 0.14478307828521e-19,
431	0.26335781662795e-22, -0.11947622640071e-22, 0.18228094581404e-23,
432	-0.93537087292458e-25]
433	I1f = [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 4,	11✔
434	4, 4, 5, 8, 8, 21, 23, 29, 30, 31, 32]
435	J1f = [-2, -1, 0, 1, 2, 3, 4, 5, -9, -7, -1, 0, 1, 3, -3, 0, 1, 3, 17, -4,	11✔
436	0, 6, -5, -2, 10, -8, -11, -6, -29, -31, -38, -39, -40, -41]
437
438	# Nondimensionalize the pressure and temperature.
439	pi = pressure / ref_p	11✔
440	tau = ref_T / temperature	11✔
441
442	# Compute the derivative of gamma (dimensionless Gibbs free energy) with
443	# respect to pi.
444	gamma1_pi = 0.0	11✔
445	for n, I, J in zip(n1f, I1f, J1f):	11✔
446	gamma1_pi -= n * I * (7.1 - pi)*(I - 1) (tau - 1.222)**J	11✔
447
448	# Compute the leading coefficient. This sets the units at
449	# 1 [MPa] * [kg K / kJ] * [1 / K]
450	# = 1e6 [N / m^2] * 1e-3 [kg K / N / m] * [1 / K]
451	# = 1e3 [kg / m^3]
452	# = 1 [g / cm^3]
453	coeff = pressure / R_GAS_CONSTANT / temperature	11✔
454
455	# Compute and return the density.
456	return coeff / pi / gamma1_pi	11✔
457
458
459	def gnds_name(Z, A, m=0):	11✔
460	"""Return nuclide name using GNDS convention
461
462	.. versionchanged:: 0.14.0
463	Function name changed from ``gnd_name`` to ``gnds_name``
464
465	Parameters
466	----------
467	Z : int
468	Atomic number
469	A : int
470	Mass number
471	m : int, optional
472	Metastable state
473
474	Returns
475	-------
476	str
477	Nuclide name in GNDS convention, e.g., 'Am242_m1'
478
479	"""
480	if m > 0:	11✔
481	return f'{ATOMIC_SYMBOL[Z]}{A}_m{m}'	11✔
482	return f'{ATOMIC_SYMBOL[Z]}{A}'	11✔
483
484
485
486	def _get_element_symbol(element: str) -> str:	11✔
487	if len(element) > 2:	11✔
488	symbol = ELEMENT_SYMBOL.get(element.lower())	11✔
489	if symbol is None:	11✔
490	raise ValueError(f'Element name "{element}" not recognized')	11✔
491	return symbol	11✔
492	else:
493	return element	11✔
494
495
496	def isotopes(element: str) -> list[tuple[str, float]]:	11✔
497	"""Return naturally occurring isotopes and their abundances
498
499	.. versionadded:: 0.12.1
500
501	Parameters
502	----------
503	element : str
504	Element symbol (e.g., 'H') or name (e.g., 'helium')
505
506	Returns
507	-------
508	list
509	A list of tuples of (isotope, abundance)
510
511	Raises
512	------
513	ValueError
514	If the element name is not recognized
515
516	"""
517	element = _get_element_symbol(element)	11✔
518
519	# Get the nuclides present in nature
520	result = []	11✔
521	for kv in NATURAL_ABUNDANCE.items():	11✔
522	if re.match(r'{}\d+'.format(element), kv[0]):	11✔
523	result.append(kv)	11✔
524
525	return result	11✔
526
527
528	def zam(name):	11✔
529	"""Return tuple of (atomic number, mass number, metastable state)
530
531	Parameters
532	----------
533	name : str
534	Name of nuclide using GNDS convention, e.g., 'Am242_m1'
535
536	Returns
537	-------
538	3-tuple of int
539	Atomic number, mass number, and metastable state
540
541	"""
542	try:	11✔
543	symbol, A, state = _GNDS_NAME_RE.fullmatch(name).groups()	11✔
544	except AttributeError:	11✔
545	raise ValueError(f"'{name}' does not appear to be a nuclide name in "	11✔
546	"GNDS format")
547
548	if symbol not in ATOMIC_NUMBER:	11✔
UNCOV 549	raise ValueError(f"'{symbol}' is not a recognized element symbol")	×
550
551	metastable = int(state[2:]) if state else 0	11✔
552	return (ATOMIC_NUMBER[symbol], int(A), metastable)	11✔

openmc-dev / openmc / 21869438522

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