22007957997

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Merge 6111ffe2e into 19c0aafdc

Pull Request Pull Request #3765: Store atomic mass in ParticleType.

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/openmc/data/data.py

1	import itertools	10✔
2	import json	10✔
3	import os	10✔
4	import re	10✔
5	from pathlib import Path	10✔
6	from math import sqrt, log	10✔
7	from warnings import warn	10✔
8
9	from endf.data import (ATOMIC_NUMBER, ATOMIC_SYMBOL, ELEMENT_SYMBOL,	10✔
10	EV_PER_MEV, K_BOLTZMANN, gnds_name, zam)
11
12	gnds_name.__module__ = __name__	10✔
13	zam.__module__ = __name__	10✔
14
15	# Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions
16	# of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3),
17	# pp. 293-306 (2013). The "representative isotopic abundance" values from
18	# column 9 are used except where an interval is given, in which case the
19	# "best measurement" is used.
20	# Note that the abundances are given as atomic fractions!
21	NATURAL_ABUNDANCE = {	10✔
22	'H1': 0.99984426, 'H2': 0.00015574, 'He3': 0.000002,
23	'He4': 0.999998, 'Li6': 0.07589, 'Li7': 0.92411,
24	'Be9': 1.0, 'B10': 0.1982, 'B11': 0.8018,
25	'C12': 0.988922, 'C13': 0.011078, 'N14': 0.996337,
26	'N15': 0.003663, 'O16': 0.9976206, 'O17': 0.000379,
27	'O18': 0.0020004, 'F19': 1.0, 'Ne20': 0.9048,
28	'Ne21': 0.0027, 'Ne22': 0.0925, 'Na23': 1.0,
29	'Mg24': 0.78951, 'Mg25': 0.1002, 'Mg26': 0.11029,
30	'Al27': 1.0, 'Si28': 0.9222968, 'Si29': 0.0468316,
31	'Si30': 0.0308716, 'P31': 1.0, 'S32': 0.9504074,
32	'S33': 0.0074869, 'S34': 0.0419599, 'S36': 0.0001458,
33	'Cl35': 0.757647, 'Cl37': 0.242353, 'Ar36': 0.003336,
34	'Ar38': 0.000629, 'Ar40': 0.996035, 'K39': 0.932581,
35	'K40': 0.000117, 'K41': 0.067302, 'Ca40': 0.96941,
36	'Ca42': 0.00647, 'Ca43': 0.00135, 'Ca44': 0.02086,
37	'Ca46': 0.00004, 'Ca48': 0.00187, 'Sc45': 1.0,
38	'Ti46': 0.0825, 'Ti47': 0.0744, 'Ti48': 0.7372,
39	'Ti49': 0.0541, 'Ti50': 0.0518, 'V50': 0.0025,
40	'V51': 0.9975, 'Cr50': 0.04345, 'Cr52': 0.83789,
41	'Cr53': 0.09501, 'Cr54': 0.02365, 'Mn55': 1.0,
42	'Fe54': 0.05845, 'Fe56': 0.91754, 'Fe57': 0.02119,
43	'Fe58': 0.00282, 'Co59': 1.0, 'Ni58': 0.680769,
44	'Ni60': 0.262231, 'Ni61': 0.011399, 'Ni62': 0.036345,
45	'Ni64': 0.009256, 'Cu63': 0.6915, 'Cu65': 0.3085,
46	'Zn64': 0.4917, 'Zn66': 0.2773, 'Zn67': 0.0404,
47	'Zn68': 0.1845, 'Zn70': 0.0061, 'Ga69': 0.60108,
48	'Ga71': 0.39892, 'Ge70': 0.2052, 'Ge72': 0.2745,
49	'Ge73': 0.0776, 'Ge74': 0.3652, 'Ge76': 0.0775,
50	'As75': 1.0, 'Se74': 0.0086, 'Se76': 0.0923,
51	'Se77': 0.076, 'Se78': 0.2369, 'Se80': 0.498,
52	'Se82': 0.0882, 'Br79': 0.50686, 'Br81': 0.49314,
53	'Kr78': 0.00355, 'Kr80': 0.02286, 'Kr82': 0.11593,
54	'Kr83': 0.115, 'Kr84': 0.56987, 'Kr86': 0.17279,
55	'Rb85': 0.7217, 'Rb87': 0.2783, 'Sr84': 0.0056,
56	'Sr86': 0.0986, 'Sr87': 0.07, 'Sr88': 0.8258,
57	'Y89': 1.0, 'Zr90': 0.5145, 'Zr91': 0.1122,
58	'Zr92': 0.1715, 'Zr94': 0.1738, 'Zr96': 0.028,
59	'Nb93': 1.0, 'Mo92': 0.14649, 'Mo94': 0.09187,
60	'Mo95': 0.15873, 'Mo96': 0.16673, 'Mo97': 0.09582,
61	'Mo98': 0.24292, 'Mo100': 0.09744, 'Ru96': 0.0554,
62	'Ru98': 0.0187, 'Ru99': 0.1276, 'Ru100': 0.126,
63	'Ru101': 0.1706, 'Ru102': 0.3155, 'Ru104': 0.1862,
64	'Rh103': 1.0, 'Pd102': 0.0102, 'Pd104': 0.1114,
65	'Pd105': 0.2233, 'Pd106': 0.2733, 'Pd108': 0.2646,
66	'Pd110': 0.1172, 'Ag107': 0.51839, 'Ag109': 0.48161,
67	'Cd106': 0.01245, 'Cd108': 0.00888, 'Cd110': 0.1247,
68	'Cd111': 0.12795, 'Cd112': 0.24109, 'Cd113': 0.12227,
69	'Cd114': 0.28754, 'Cd116': 0.07512, 'In113': 0.04281,
70	'In115': 0.95719, 'Sn112': 0.0097, 'Sn114': 0.0066,
71	'Sn115': 0.0034, 'Sn116': 0.1454, 'Sn117': 0.0768,
72	'Sn118': 0.2422, 'Sn119': 0.0859, 'Sn120': 0.3258,
73	'Sn122': 0.0463, 'Sn124': 0.0579, 'Sb121': 0.5721,
74	'Sb123': 0.4279, 'Te120': 0.0009, 'Te122': 0.0255,
75	'Te123': 0.0089, 'Te124': 0.0474, 'Te125': 0.0707,
76	'Te126': 0.1884, 'Te128': 0.3174, 'Te130': 0.3408,
77	'I127': 1.0, 'Xe124': 0.00095, 'Xe126': 0.00089,
78	'Xe128': 0.0191, 'Xe129': 0.26401, 'Xe130': 0.04071,
79	'Xe131': 0.21232, 'Xe132': 0.26909, 'Xe134': 0.10436,
80	'Xe136': 0.08857, 'Cs133': 1.0, 'Ba130': 0.0011,
81	'Ba132': 0.001, 'Ba134': 0.0242, 'Ba135': 0.0659,
82	'Ba136': 0.0785, 'Ba137': 0.1123, 'Ba138': 0.717,
83	'La138': 0.0008881, 'La139': 0.9991119, 'Ce136': 0.00186,
84	'Ce138': 0.00251, 'Ce140': 0.88449, 'Ce142': 0.11114,
85	'Pr141': 1.0, 'Nd142': 0.27153, 'Nd143': 0.12173,
86	'Nd144': 0.23798, 'Nd145': 0.08293, 'Nd146': 0.17189,
87	'Nd148': 0.05756, 'Nd150': 0.05638, 'Sm144': 0.0308,
88	'Sm147': 0.15, 'Sm148': 0.1125, 'Sm149': 0.1382,
89	'Sm150': 0.0737, 'Sm152': 0.2674, 'Sm154': 0.2274,
90	'Eu151': 0.4781, 'Eu153': 0.5219, 'Gd152': 0.002,
91	'Gd154': 0.0218, 'Gd155': 0.148, 'Gd156': 0.2047,
92	'Gd157': 0.1565, 'Gd158': 0.2484, 'Gd160': 0.2186,
93	'Tb159': 1.0, 'Dy156': 0.00056, 'Dy158': 0.00095,
94	'Dy160': 0.02329, 'Dy161': 0.18889, 'Dy162': 0.25475,
95	'Dy163': 0.24896, 'Dy164': 0.2826, 'Ho165': 1.0,
96	'Er162': 0.00139, 'Er164': 0.01601, 'Er166': 0.33503,
97	'Er167': 0.22869, 'Er168': 0.26978, 'Er170': 0.1491,
98	'Tm169': 1.0, 'Yb168': 0.00123, 'Yb170': 0.02982,
99	'Yb171': 0.14086, 'Yb172': 0.21686, 'Yb173': 0.16103,
100	'Yb174': 0.32025, 'Yb176': 0.12995, 'Lu175': 0.97401,
101	'Lu176': 0.02599, 'Hf174': 0.0016, 'Hf176': 0.0526,
102	'Hf177': 0.186, 'Hf178': 0.2728, 'Hf179': 0.1362,
103	'Hf180': 0.3508, 'Ta180_m1': 0.0001201, 'Ta181': 0.9998799,
104	'W180': 0.0012, 'W182': 0.265, 'W183': 0.1431,
105	'W184': 0.3064, 'W186': 0.2843, 'Re185': 0.374,
106	'Re187': 0.626, 'Os184': 0.0002, 'Os186': 0.0159,
107	'Os187': 0.0196, 'Os188': 0.1324, 'Os189': 0.1615,
108	'Os190': 0.2626, 'Os192': 0.4078, 'Ir191': 0.373,
109	'Ir193': 0.627, 'Pt190': 0.00012, 'Pt192': 0.00782,
110	'Pt194': 0.32864, 'Pt195': 0.33775, 'Pt196': 0.25211,
111	'Pt198': 0.07356, 'Au197': 1.0, 'Hg196': 0.0015,
112	'Hg198': 0.1004, 'Hg199': 0.1694, 'Hg200': 0.2314,
113	'Hg201': 0.1317, 'Hg202': 0.2974, 'Hg204': 0.0682,
114	'Tl203': 0.29524, 'Tl205': 0.70476, 'Pb204': 0.014,
115	'Pb206': 0.241, 'Pb207': 0.221, 'Pb208': 0.524,
116	'Bi209': 1.0, 'Th230': 0.0002, 'Th232': 0.9998,
117	'Pa231': 1.0, 'U234': 0.000054, 'U235': 0.007204,
118	'U238': 0.992742
119	}
120
121	DADZ = {	10✔
122	'(n,2nd)': (-3, -1),
123	'(n,2n)': (-1, 0),
124	'(n,3n)': (-2, 0),
125	'(n,na)': (-4, -2),
126	'(n,n3a)': (-12, -6),
127	'(n,2na)': (-5, -2),
128	'(n,3na)': (-6, -2),
129	'(n,np)': (-1, -1),
130	'(n,n2a)': (-8, -4),
131	'(n,2n2a)': (-9, -4),
132	'(n,nd)': (-2, -1),
133	'(n,nt)': (-3, -1),
134	'(n,n3He)': (-3, -2),
135	'(n,nd2a)': (-10, -5),
136	'(n,nt2a)': (-11, -5),
137	'(n,4n)': (-3, 0),
138	'(n,2np)': (-2, -1),
139	'(n,3np)': (-3, -1),
140	'(n,n2p)': (-2, -2),
141	'(n,npa)': (-5, -3),
142	'(n,gamma)': (1, 0),
143	'(n,p)': (0, -1),
144	'(n,d)': (-1, -1),
145	'(n,t)': (-2, -1),
146	'(n,3He)': (-2, -2),
147	'(n,a)': (-3, -2),
148	'(n,2a)': (-7, -4),
149	'(n,3a)': (-11, -6),
150	'(n,2p)': (-1, -2),
151	'(n,pa)': (-4, -3),
152	'(n,t2a)': (-10, -5),
153	'(n,d2a)': (-9, -5),
154	'(n,pd)': (-2, -2),
155	'(n,pt)': (-3, -2),
156	'(n,da)': (-5, -3),
157	'(n,5n)': (-4, 0),
158	'(n,6n)': (-5, 0),
159	'(n,2nt)': (-4, -1),
160	'(n,ta)': (-6, -3),
161	'(n,4np)': (-4, -1),
162	'(n,3nd)': (-4, -1),
163	'(n,nda)': (-6, -3),
164	'(n,2npa)': (-6, -3),
165	'(n,7n)': (-6, 0),
166	'(n,8n)': (-7, 0),
167	'(n,5np)': (-5, -1),
168	'(n,6np)': (-6, -1),
169	'(n,7np)': (-7, -1),
170	'(n,4na)': (-7, -2),
171	'(n,5na)': (-8, -2),
172	'(n,6na)': (-9, -2),
173	'(n,7na)': (-10, -2),
174	'(n,4nd)': (-5, -1),
175	'(n,5nd)': (-6, -1),
176	'(n,6nd)': (-7, -1),
177	'(n,3nt)': (-5, -1),
178	'(n,4nt)': (-6, -1),
179	'(n,5nt)': (-7, -1),
180	'(n,6nt)': (-8, -1),
181	'(n,2n3He)': (-4, -2),
182	'(n,3n3He)': (-5, -2),
183	'(n,4n3He)': (-6, -2),
184	'(n,3n2p)': (-4, -2),
185	'(n,3n2a)': (-10, -4),
186	'(n,3npa)': (-7, -3),
187	'(n,dt)': (-4, -2),
188	'(n,npd)': (-3, -2),
189	'(n,npt)': (-4, -2),
190	'(n,ndt)': (-5, -2),
191	'(n,np3He)': (-4, -3),
192	'(n,nd3He)': (-5, -3),
193	'(n,nt3He)': (-6, -3),
194	'(n,nta)': (-7, -3),
195	'(n,2n2p)': (-3, -2),
196	'(n,p3He)': (-4, -3),
197	'(n,d3He)': (-5, -3),
198	'(n,3Hea)': (-6, -4),
199	'(n,4n2p)': (-5, -2),
200	'(n,4n2a)': (-11, -4),
201	'(n,4npa)': (-8, -3),
202	'(n,3p)': (-2, -3),
203	'(n,n3p)': (-3, -3),
204	'(n,3n2pa)': (-8, -4),
205	'(n,5n2p)': (-6, -2),
206	}
207
208	# Values here are from the Committee on Data for Science and Technology
209	# (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/).
210
211	# Unit conversions
212	JOULE_PER_EV = 1.602176634e-19	10✔
213
214	# Avogadro's constant
215	AVOGADRO = 6.02214076e23	10✔
216
217	# Neutron mass in units of amu
218	NEUTRON_MASS = 1.00866491595	10✔
219
220	# Used in atomic_mass function as a cache
221	_ATOMIC_MASS: dict[str, float] = {}	10✔
222
223	# Used in half_life function as a cache
224	_HALF_LIFE: dict[str, float] = {}	10✔
225	_LOG_TWO = log(2.0)	10✔
226
227	def atomic_mass(isotope):	10✔
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:	10✔
245
246	# Load data from AME2020 file
247	mass_file = os.path.join(os.path.dirname(__file__), 'mass_1.mas20.txt')	10✔
248	with open(mass_file, 'r') as ame:	10✔
249	# Read lines in file starting at line 37
250	for line in itertools.islice(ame, 36, None):	10✔
251	name = f'{line[20:22].strip()}{int(line[16:19])}'	10✔
252	mass = float(line[106:109]) + 1e-6*float(	10✔
253	line[110:116] + '.' + line[117:123])
254	_ATOMIC_MASS[name.lower()] = mass	10✔
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']:	10✔
261	isotope_zero = element.lower() + '0'	10✔
262	_ATOMIC_MASS[isotope_zero] = 0.	10✔
263	for iso, abundance in isotopes(element):	10✔
264	_ATOMIC_MASS[isotope_zero] += abundance * _ATOMIC_MASS[iso.lower()]	10✔
265
266	# Get rid of metastable information
267	if '_' in isotope:	10✔
268	isotope = isotope[:isotope.find('_')]	10✔
269
270	return _ATOMIC_MASS[isotope.lower()]	10✔
271
272
273	def atomic_weight(element):	10✔
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.	10✔
291	for nuclide, abundance in isotopes(element):	10✔
292	weight += atomic_mass(nuclide) * abundance	10✔
293	if weight > 0.:	10✔
294	return weight	10✔
295	else:
296	raise ValueError(f"No naturally-occurring isotopes for element '{element}'.")	10✔
297
298
299	def half_life(isotope):	10✔
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:	10✔
320	# Load ENDF/B-VIII.0 data from JSON file
321	half_life_path = Path(__file__).with_name('half_life.json')	10✔
322	_HALF_LIFE = json.loads(half_life_path.read_text())	10✔
323
324	return _HALF_LIFE.get(isotope.lower())	10✔
325
326
327	def decay_constant(isotope):	10✔
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)	10✔
352	return _LOG_TWO / t if t else 0.0	10✔
353
354
355	def water_density(temperature, pressure=0.1013):	10✔
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:	10✔
UNCOV 386	warn("Results are not valid for pressures above 100 MPa.")	×
387	elif pressure < 0.0:	10✔
UNCOV 388	raise ValueError("Pressure must be positive.")	×
389	if temperature < 273:	10✔
UNCOV 390	warn("Results are not valid for temperatures below 273.15 K.")	×
391	elif temperature > 623.15:	10✔
UNCOV 392	warn("Results are not valid for temperatures above 623.15 K.")	×
393	elif temperature <= 0.0:	10✔
UNCOV 394	raise ValueError('Temperature must be positive.')	×
395
396	# IAPWS region 4 parameters
397	n4 = [0.11670521452767e4, -0.72421316703206e6, -0.17073846940092e2,	10✔
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)	10✔
404	E = beta*2 + n4[2] beta + n4[5]	10✔
405	F = n4[0] * beta*2 + n4[3] beta + n4[6]	10✔
406	G = n4[1] * beta*2 + n4[4] beta + n4[7]	10✔
407	D = 2.0 * G / (-F - sqrt(F*2 - 4 E * G))	10✔
408	T_sat = 0.5 * (n4[9] + D	10✔
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:	10✔
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	10✔
419	ref_p = 16.53 # MPa	10✔
420	ref_T = 1386 # K	10✔
421	n1f = [0.14632971213167, -0.84548187169114, -0.37563603672040e1,	10✔
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,	10✔
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,	10✔
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	10✔
440	tau = ref_T / temperature	10✔
441
442	# Compute the derivative of gamma (dimensionless Gibbs free energy) with
443	# respect to pi.
444	gamma1_pi = 0.0	10✔
445	for n, I, J in zip(n1f, I1f, J1f):	10✔
446	gamma1_pi -= n * I * (7.1 - pi)*(I - 1) (tau - 1.222)**J	10✔
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	10✔
454
455	# Compute and return the density.
456	return coeff / pi / gamma1_pi	10✔
457
458
459	def _get_element_symbol(element: str) -> str:	10✔
460	if len(element) > 2:	10✔
461	symbol = ELEMENT_SYMBOL.get(element.lower())	10✔
462	if symbol is None:	10✔
463	raise ValueError(f'Element name "{element}" not recognized')	10✔
464	return symbol	10✔
465	else:
466	return element	10✔
467
468
469	def isotopes(element: str) -> list[tuple[str, float]]:	10✔
470	"""Return naturally occurring isotopes and their abundances
471
472	.. versionadded:: 0.12.1
473
474	Parameters
475	----------
476	element : str
477	Element symbol (e.g., 'H') or name (e.g., 'helium')
478
479	Returns
480	-------
481	list
482	A list of tuples of (isotope, abundance)
483
484	Raises
485	------
486	ValueError
487	If the element name is not recognized
488
489	"""
490	element = _get_element_symbol(element)	10✔
491
492	# Get the nuclides present in nature
493	result = []	10✔
494	for kv in NATURAL_ABUNDANCE.items():	10✔
495	if re.match(r'{}\d+'.format(element), kv[0]):	10✔
496	result.append(kv)	10✔
497
498	return result	10✔
499
500

openmc-dev / openmc / 22007957997

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