13591584831

Committed 28 Feb 2025 03:46PM UTC coverage: 85.051% (+0.3%) from 84.722%

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Pull #3067

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web-flow

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Merge 08055e996 into c26fde666

Pull Request Pull Request #3067: Implement user-configurable random number stride

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93.75

/openmc/data/data.py

1	import itertools	12✔
2	import json	12✔
3	import os	12✔
4	import re	12✔
5	from pathlib import Path	12✔
6	from math import sqrt, log	12✔
7	from warnings import warn	12✔
8
9	# Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions
10	# of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3),
11	# pp. 293-306 (2013). The "representative isotopic abundance" values from
12	# column 9 are used except where an interval is given, in which case the
13	# "best measurement" is used.
14	# Note that the abundances are given as atomic fractions!
15	NATURAL_ABUNDANCE = {	12✔
16	'H1': 0.99984426, 'H2': 0.00015574, 'He3': 0.000002,
17	'He4': 0.999998, 'Li6': 0.07589, 'Li7': 0.92411,
18	'Be9': 1.0, 'B10': 0.1982, 'B11': 0.8018,
19	'C12': 0.988922, 'C13': 0.011078, 'N14': 0.996337,
20	'N15': 0.003663, 'O16': 0.9976206, 'O17': 0.000379,
21	'O18': 0.0020004, 'F19': 1.0, 'Ne20': 0.9048,
22	'Ne21': 0.0027, 'Ne22': 0.0925, 'Na23': 1.0,
23	'Mg24': 0.78951, 'Mg25': 0.1002, 'Mg26': 0.11029,
24	'Al27': 1.0, 'Si28': 0.9222968, 'Si29': 0.0468316,
25	'Si30': 0.0308716, 'P31': 1.0, 'S32': 0.9504074,
26	'S33': 0.0074869, 'S34': 0.0419599, 'S36': 0.0001458,
27	'Cl35': 0.757647, 'Cl37': 0.242353, 'Ar36': 0.003336,
28	'Ar38': 0.000629, 'Ar40': 0.996035, 'K39': 0.932581,
29	'K40': 0.000117, 'K41': 0.067302, 'Ca40': 0.96941,
30	'Ca42': 0.00647, 'Ca43': 0.00135, 'Ca44': 0.02086,
31	'Ca46': 0.00004, 'Ca48': 0.00187, 'Sc45': 1.0,
32	'Ti46': 0.0825, 'Ti47': 0.0744, 'Ti48': 0.7372,
33	'Ti49': 0.0541, 'Ti50': 0.0518, 'V50': 0.0025,
34	'V51': 0.9975, 'Cr50': 0.04345, 'Cr52': 0.83789,
35	'Cr53': 0.09501, 'Cr54': 0.02365, 'Mn55': 1.0,
36	'Fe54': 0.05845, 'Fe56': 0.91754, 'Fe57': 0.02119,
37	'Fe58': 0.00282, 'Co59': 1.0, 'Ni58': 0.680769,
38	'Ni60': 0.262231, 'Ni61': 0.011399, 'Ni62': 0.036345,
39	'Ni64': 0.009256, 'Cu63': 0.6915, 'Cu65': 0.3085,
40	'Zn64': 0.4917, 'Zn66': 0.2773, 'Zn67': 0.0404,
41	'Zn68': 0.1845, 'Zn70': 0.0061, 'Ga69': 0.60108,
42	'Ga71': 0.39892, 'Ge70': 0.2052, 'Ge72': 0.2745,
43	'Ge73': 0.0776, 'Ge74': 0.3652, 'Ge76': 0.0775,
44	'As75': 1.0, 'Se74': 0.0086, 'Se76': 0.0923,
45	'Se77': 0.076, 'Se78': 0.2369, 'Se80': 0.498,
46	'Se82': 0.0882, 'Br79': 0.50686, 'Br81': 0.49314,
47	'Kr78': 0.00355, 'Kr80': 0.02286, 'Kr82': 0.11593,
48	'Kr83': 0.115, 'Kr84': 0.56987, 'Kr86': 0.17279,
49	'Rb85': 0.7217, 'Rb87': 0.2783, 'Sr84': 0.0056,
50	'Sr86': 0.0986, 'Sr87': 0.07, 'Sr88': 0.8258,
51	'Y89': 1.0, 'Zr90': 0.5145, 'Zr91': 0.1122,
52	'Zr92': 0.1715, 'Zr94': 0.1738, 'Zr96': 0.028,
53	'Nb93': 1.0, 'Mo92': 0.14649, 'Mo94': 0.09187,
54	'Mo95': 0.15873, 'Mo96': 0.16673, 'Mo97': 0.09582,
55	'Mo98': 0.24292, 'Mo100': 0.09744, 'Ru96': 0.0554,
56	'Ru98': 0.0187, 'Ru99': 0.1276, 'Ru100': 0.126,
57	'Ru101': 0.1706, 'Ru102': 0.3155, 'Ru104': 0.1862,
58	'Rh103': 1.0, 'Pd102': 0.0102, 'Pd104': 0.1114,
59	'Pd105': 0.2233, 'Pd106': 0.2733, 'Pd108': 0.2646,
60	'Pd110': 0.1172, 'Ag107': 0.51839, 'Ag109': 0.48161,
61	'Cd106': 0.01245, 'Cd108': 0.00888, 'Cd110': 0.1247,
62	'Cd111': 0.12795, 'Cd112': 0.24109, 'Cd113': 0.12227,
63	'Cd114': 0.28754, 'Cd116': 0.07512, 'In113': 0.04281,
64	'In115': 0.95719, 'Sn112': 0.0097, 'Sn114': 0.0066,
65	'Sn115': 0.0034, 'Sn116': 0.1454, 'Sn117': 0.0768,
66	'Sn118': 0.2422, 'Sn119': 0.0859, 'Sn120': 0.3258,
67	'Sn122': 0.0463, 'Sn124': 0.0579, 'Sb121': 0.5721,
68	'Sb123': 0.4279, 'Te120': 0.0009, 'Te122': 0.0255,
69	'Te123': 0.0089, 'Te124': 0.0474, 'Te125': 0.0707,
70	'Te126': 0.1884, 'Te128': 0.3174, 'Te130': 0.3408,
71	'I127': 1.0, 'Xe124': 0.00095, 'Xe126': 0.00089,
72	'Xe128': 0.0191, 'Xe129': 0.26401, 'Xe130': 0.04071,
73	'Xe131': 0.21232, 'Xe132': 0.26909, 'Xe134': 0.10436,
74	'Xe136': 0.08857, 'Cs133': 1.0, 'Ba130': 0.0011,
75	'Ba132': 0.001, 'Ba134': 0.0242, 'Ba135': 0.0659,
76	'Ba136': 0.0785, 'Ba137': 0.1123, 'Ba138': 0.717,
77	'La138': 0.0008881, 'La139': 0.9991119, 'Ce136': 0.00186,
78	'Ce138': 0.00251, 'Ce140': 0.88449, 'Ce142': 0.11114,
79	'Pr141': 1.0, 'Nd142': 0.27153, 'Nd143': 0.12173,
80	'Nd144': 0.23798, 'Nd145': 0.08293, 'Nd146': 0.17189,
81	'Nd148': 0.05756, 'Nd150': 0.05638, 'Sm144': 0.0308,
82	'Sm147': 0.15, 'Sm148': 0.1125, 'Sm149': 0.1382,
83	'Sm150': 0.0737, 'Sm152': 0.2674, 'Sm154': 0.2274,
84	'Eu151': 0.4781, 'Eu153': 0.5219, 'Gd152': 0.002,
85	'Gd154': 0.0218, 'Gd155': 0.148, 'Gd156': 0.2047,
86	'Gd157': 0.1565, 'Gd158': 0.2484, 'Gd160': 0.2186,
87	'Tb159': 1.0, 'Dy156': 0.00056, 'Dy158': 0.00095,
88	'Dy160': 0.02329, 'Dy161': 0.18889, 'Dy162': 0.25475,
89	'Dy163': 0.24896, 'Dy164': 0.2826, 'Ho165': 1.0,
90	'Er162': 0.00139, 'Er164': 0.01601, 'Er166': 0.33503,
91	'Er167': 0.22869, 'Er168': 0.26978, 'Er170': 0.1491,
92	'Tm169': 1.0, 'Yb168': 0.00123, 'Yb170': 0.02982,
93	'Yb171': 0.14086, 'Yb172': 0.21686, 'Yb173': 0.16103,
94	'Yb174': 0.32025, 'Yb176': 0.12995, 'Lu175': 0.97401,
95	'Lu176': 0.02599, 'Hf174': 0.0016, 'Hf176': 0.0526,
96	'Hf177': 0.186, 'Hf178': 0.2728, 'Hf179': 0.1362,
97	'Hf180': 0.3508, 'Ta180': 0.0001201, 'Ta181': 0.9998799,
98	'W180': 0.0012, 'W182': 0.265, 'W183': 0.1431,
99	'W184': 0.3064, 'W186': 0.2843, 'Re185': 0.374,
100	'Re187': 0.626, 'Os184': 0.0002, 'Os186': 0.0159,
101	'Os187': 0.0196, 'Os188': 0.1324, 'Os189': 0.1615,
102	'Os190': 0.2626, 'Os192': 0.4078, 'Ir191': 0.373,
103	'Ir193': 0.627, 'Pt190': 0.00012, 'Pt192': 0.00782,
104	'Pt194': 0.32864, 'Pt195': 0.33775, 'Pt196': 0.25211,
105	'Pt198': 0.07356, 'Au197': 1.0, 'Hg196': 0.0015,
106	'Hg198': 0.1004, 'Hg199': 0.1694, 'Hg200': 0.2314,
107	'Hg201': 0.1317, 'Hg202': 0.2974, 'Hg204': 0.0682,
108	'Tl203': 0.29524, 'Tl205': 0.70476, 'Pb204': 0.014,
109	'Pb206': 0.241, 'Pb207': 0.221, 'Pb208': 0.524,
110	'Bi209': 1.0, 'Th230': 0.0002, 'Th232': 0.9998,
111	'Pa231': 1.0, 'U234': 0.000054, 'U235': 0.007204,
112	'U238': 0.992742
113	}
114
115	# Dictionary to give element symbols from IUPAC names
116	# (and some common mispellings)
117	ELEMENT_SYMBOL = {'neutron': 'n', 'hydrogen': 'H', 'helium': 'He',	12✔
118	'lithium': 'Li', 'beryllium': 'Be', 'boron': 'B',
119	'carbon': 'C', 'nitrogen': 'N', 'oxygen': 'O', 'fluorine': 'F',
120	'neon': 'Ne', 'sodium': 'Na', 'magnesium': 'Mg',
121	'aluminium': 'Al', 'aluminum': 'Al', 'silicon': 'Si',
122	'phosphorus': 'P', 'sulfur': 'S', 'sulphur': 'S',
123	'chlorine': 'Cl', 'argon': 'Ar', 'potassium': 'K',
124	'calcium': 'Ca', 'scandium': 'Sc', 'titanium': 'Ti',
125	'vanadium': 'V', 'chromium': 'Cr', 'manganese': 'Mn',
126	'iron': 'Fe', 'cobalt': 'Co', 'nickel': 'Ni', 'copper': 'Cu',
127	'zinc': 'Zn', 'gallium': 'Ga', 'germanium': 'Ge',
128	'arsenic': 'As', 'selenium': 'Se', 'bromine': 'Br',
129	'krypton': 'Kr', 'rubidium': 'Rb', 'strontium': 'Sr',
130	'yttrium': 'Y', 'zirconium': 'Zr', 'niobium': 'Nb',
131	'molybdenum': 'Mo', 'technetium': 'Tc', 'ruthenium': 'Ru',
132	'rhodium': 'Rh', 'palladium': 'Pd', 'silver': 'Ag',
133	'cadmium': 'Cd', 'indium': 'In', 'tin': 'Sn', 'antimony': 'Sb',
134	'tellurium': 'Te', 'iodine': 'I', 'xenon': 'Xe',
135	'caesium': 'Cs', 'cesium': 'Cs', 'barium': 'Ba',
136	'lanthanum': 'La', 'cerium': 'Ce', 'praseodymium': 'Pr',
137	'neodymium': 'Nd', 'promethium': 'Pm', 'samarium': 'Sm',
138	'europium': 'Eu', 'gadolinium': 'Gd', 'terbium': 'Tb',
139	'dysprosium': 'Dy', 'holmium': 'Ho', 'erbium': 'Er',
140	'thulium': 'Tm', 'ytterbium': 'Yb', 'lutetium': 'Lu',
141	'hafnium': 'Hf', 'tantalum': 'Ta', 'tungsten': 'W',
142	'wolfram': 'W', 'rhenium': 'Re', 'osmium': 'Os',
143	'iridium': 'Ir', 'platinum': 'Pt', 'gold': 'Au',
144	'mercury': 'Hg', 'thallium': 'Tl', 'lead': 'Pb',
145	'bismuth': 'Bi', 'polonium': 'Po', 'astatine': 'At',
146	'radon': 'Rn', 'francium': 'Fr', 'radium': 'Ra',
147	'actinium': 'Ac', 'thorium': 'Th', 'protactinium': 'Pa',
148	'uranium': 'U', 'neptunium': 'Np', 'plutonium': 'Pu',
149	'americium': 'Am', 'curium': 'Cm', 'berkelium': 'Bk',
150	'californium': 'Cf', 'einsteinium': 'Es', 'fermium': 'Fm',
151	'mendelevium': 'Md', 'nobelium': 'No', 'lawrencium': 'Lr',
152	'rutherfordium': 'Rf', 'dubnium': 'Db', 'seaborgium': 'Sg',
153	'bohrium': 'Bh', 'hassium': 'Hs', 'meitnerium': 'Mt',
154	'darmstadtium': 'Ds', 'roentgenium': 'Rg', 'copernicium': 'Cn',
155	'nihonium': 'Nh', 'flerovium': 'Fl', 'moscovium': 'Mc',
156	'livermorium': 'Lv', 'tennessine': 'Ts', 'oganesson': 'Og'}
157
158	ATOMIC_SYMBOL = {0: 'n', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C',	12✔
159	7: 'N', 8: 'O', 9: 'F', 10: 'Ne', 11: 'Na', 12: 'Mg', 13: 'Al',
160	14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K',
161	20: 'Ca', 21: 'Sc', 22: 'Ti', 23: 'V', 24: 'Cr', 25: 'Mn',
162	26: 'Fe', 27: 'Co', 28: 'Ni', 29: 'Cu', 30: 'Zn', 31: 'Ga',
163	32: 'Ge', 33: 'As', 34: 'Se', 35: 'Br', 36: 'Kr', 37: 'Rb',
164	38: 'Sr', 39: 'Y', 40: 'Zr', 41: 'Nb', 42: 'Mo', 43: 'Tc',
165	44: 'Ru', 45: 'Rh', 46: 'Pd', 47: 'Ag', 48: 'Cd', 49: 'In',
166	50: 'Sn', 51: 'Sb', 52: 'Te', 53: 'I', 54: 'Xe', 55: 'Cs',
167	56: 'Ba', 57: 'La', 58: 'Ce', 59: 'Pr', 60: 'Nd', 61: 'Pm',
168	62: 'Sm', 63: 'Eu', 64: 'Gd', 65: 'Tb', 66: 'Dy', 67: 'Ho',
169	68: 'Er', 69: 'Tm', 70: 'Yb', 71: 'Lu', 72: 'Hf', 73: 'Ta',
170	74: 'W', 75: 'Re', 76: 'Os', 77: 'Ir', 78: 'Pt', 79: 'Au',
171	80: 'Hg', 81: 'Tl', 82: 'Pb', 83: 'Bi', 84: 'Po', 85: 'At',
172	86: 'Rn', 87: 'Fr', 88: 'Ra', 89: 'Ac', 90: 'Th', 91: 'Pa',
173	92: 'U', 93: 'Np', 94: 'Pu', 95: 'Am', 96: 'Cm', 97: 'Bk',
174	98: 'Cf', 99: 'Es', 100: 'Fm', 101: 'Md', 102: 'No',
175	103: 'Lr', 104: 'Rf', 105: 'Db', 106: 'Sg', 107: 'Bh',
176	108: 'Hs', 109: 'Mt', 110: 'Ds', 111: 'Rg', 112: 'Cn',
177	113: 'Nh', 114: 'Fl', 115: 'Mc', 116: 'Lv', 117: 'Ts',
178	118: 'Og'}
179	ATOMIC_NUMBER = {value: key for key, value in ATOMIC_SYMBOL.items()}	12✔
180
181	DADZ = {	12✔
182	'(n,2nd)': (-3, -1),
183	'(n,2n)': (-1, 0),
184	'(n,3n)': (-2, 0),
185	'(n,na)': (-4, -2),
186	'(n,n3a)': (-12, -6),
187	'(n,2na)': (-5, -2),
188	'(n,3na)': (-6, -2),
189	'(n,np)': (-1, -1),
190	'(n,n2a)': (-8, -4),
191	'(n,2n2a)': (-9, -4),
192	'(n,nd)': (-2, -1),
193	'(n,nt)': (-3, -1),
194	'(n,n3He)': (-3, -2),
195	'(n,nd2a)': (-10, -5),
196	'(n,nt2a)': (-11, -5),
197	'(n,4n)': (-3, 0),
198	'(n,2np)': (-2, -1),
199	'(n,3np)': (-3, -1),
200	'(n,n2p)': (-2, -2),
201	'(n,npa)': (-5, -3),
202	'(n,gamma)': (1, 0),
203	'(n,p)': (0, -1),
204	'(n,d)': (-1, -1),
205	'(n,t)': (-2, -1),
206	'(n,3He)': (-2, -2),
207	'(n,a)': (-3, -2),
208	'(n,2a)': (-7, -4),
209	'(n,3a)': (-11, -6),
210	'(n,2p)': (-1, -2),
211	'(n,pa)': (-4, -3),
212	'(n,t2a)': (-10, -5),
213	'(n,d2a)': (-9, -5),
214	'(n,pd)': (-2, -2),
215	'(n,pt)': (-3, -2),
216	'(n,da)': (-5, -3),
217	'(n,5n)': (-4, 0),
218	'(n,6n)': (-5, 0),
219	'(n,2nt)': (-4, -1),
220	'(n,ta)': (-6, -3),
221	'(n,4np)': (-4, -1),
222	'(n,3nd)': (-4, -1),
223	'(n,nda)': (-6, -3),
224	'(n,2npa)': (-6, -3),
225	'(n,7n)': (-6, 0),
226	'(n,8n)': (-7, 0),
227	'(n,5np)': (-5, -1),
228	'(n,6np)': (-6, -1),
229	'(n,7np)': (-7, -1),
230	'(n,4na)': (-7, -2),
231	'(n,5na)': (-8, -2),
232	'(n,6na)': (-9, -2),
233	'(n,7na)': (-10, -2),
234	'(n,4nd)': (-5, -1),
235	'(n,5nd)': (-6, -1),
236	'(n,6nd)': (-7, -1),
237	'(n,3nt)': (-5, -1),
238	'(n,4nt)': (-6, -1),
239	'(n,5nt)': (-7, -1),
240	'(n,6nt)': (-8, -1),
241	'(n,2n3He)': (-4, -2),
242	'(n,3n3He)': (-5, -2),
243	'(n,4n3He)': (-6, -2),
244	'(n,3n2p)': (-4, -2),
245	'(n,3n2a)': (-10, -4),
246	'(n,3npa)': (-7, -3),
247	'(n,dt)': (-4, -2),
248	'(n,npd)': (-3, -2),
249	'(n,npt)': (-4, -2),
250	'(n,ndt)': (-5, -2),
251	'(n,np3He)': (-4, -3),
252	'(n,nd3He)': (-5, -3),
253	'(n,nt3He)': (-6, -3),
254	'(n,nta)': (-7, -3),
255	'(n,2n2p)': (-3, -2),
256	'(n,p3He)': (-4, -3),
257	'(n,d3He)': (-5, -3),
258	'(n,3Hea)': (-6, -4),
259	'(n,4n2p)': (-5, -2),
260	'(n,4n2a)': (-11, -4),
261	'(n,4npa)': (-8, -3),
262	'(n,3p)': (-2, -3),
263	'(n,n3p)': (-3, -3),
264	'(n,3n2pa)': (-8, -4),
265	'(n,5n2p)': (-6, -2),
266	}
267
268	# Values here are from the Committee on Data for Science and Technology
269	# (CODATA) 2018 recommendation (https://physics.nist.gov/cuu/Constants/).
270
271	# The value of the Boltzman constant in units of eV / K
272	K_BOLTZMANN = 8.617333262e-5	12✔
273
274	# Unit conversions
275	EV_PER_MEV = 1.0e6	12✔
276	JOULE_PER_EV = 1.602176634e-19	12✔
277
278	# Avogadro's constant
279	AVOGADRO = 6.02214076e23	12✔
280
281	# Neutron mass in units of amu
282	NEUTRON_MASS = 1.00866491595	12✔
283
284	# Used in atomic_mass function as a cache
285	_ATOMIC_MASS: dict[str, float] = {}	12✔
286
287	# Regex for GNDS nuclide names (used in zam function)
288	_GNDS_NAME_RE = re.compile(r'([A-Zn][a-z]*)(\d+)((?:_[em]\d+)?)')	12✔
289
290	# Used in half_life function as a cache
291	_HALF_LIFE: dict[str, float] = {}	12✔
292	_LOG_TWO = log(2.0)	12✔
293
294	def atomic_mass(isotope):	12✔
295	"""Return atomic mass of isotope in atomic mass units.
296
297	Atomic mass data comes from the `Atomic Mass Evaluation 2020
298	<https://doi.org/10.1088/1674-1137/abddaf>`_.
299
300	Parameters
301	----------
302	isotope : str
303	Name of isotope, e.g., 'Pu239'
304
305	Returns
306	-------
307	float
308	Atomic mass of isotope in [amu]
309
310	"""
311	if not _ATOMIC_MASS:	12✔
312
313	# Load data from AME2020 file
314	mass_file = os.path.join(os.path.dirname(__file__), 'mass_1.mas20.txt')	12✔
315	with open(mass_file, 'r') as ame:	12✔
316	# Read lines in file starting at line 37
317	for line in itertools.islice(ame, 36, None):	12✔
318	name = f'{line[20:22].strip()}{int(line[16:19])}'	12✔
319	mass = float(line[106:109]) + 1e-6*float(	12✔
320	line[110:116] + '.' + line[117:123])
321	_ATOMIC_MASS[name.lower()] = mass	12✔
322
323	# For isotopes found in some libraries that represent all natural
324	# isotopes of their element (e.g. C0), calculate the atomic mass as
325	# the sum of the atomic mass times the natural abundance of the isotopes
326	# that make up the element.
327	for element in ['C', 'Zn', 'Pt', 'Os', 'Tl']:	12✔
328	isotope_zero = element.lower() + '0'	12✔
329	_ATOMIC_MASS[isotope_zero] = 0.	12✔
330	for iso, abundance in isotopes(element):	12✔
331	_ATOMIC_MASS[isotope_zero] += abundance * _ATOMIC_MASS[iso.lower()]	12✔
332
333	# Get rid of metastable information
334	if '_' in isotope:	12✔
335	isotope = isotope[:isotope.find('_')]	12✔
336
337	return _ATOMIC_MASS[isotope.lower()]	12✔
338
339
340	def atomic_weight(element):	12✔
341	"""Return atomic weight of an element in atomic mass units.
342
343	Computes an average of the atomic mass of each of element's naturally
344	occurring isotopes weighted by their relative abundance.
345
346	Parameters
347	----------
348	element : str
349	Element symbol (e.g., 'H') or name (e.g., 'helium')
350
351	Returns
352	-------
353	float
354	Atomic weight of element in [amu]
355
356	"""
357	weight = 0.	12✔
358	for nuclide, abundance in isotopes(element):	12✔
359	weight += atomic_mass(nuclide) * abundance	12✔
360	if weight > 0.:	12✔
361	return weight	12✔
362	else:
363	raise ValueError(f"No naturally-occurring isotopes for element '{element}'.")	12✔
364
365
366	def half_life(isotope):	12✔
367	"""Return half-life of isotope in seconds or None if isotope is stable
368
369	Half-life values are from the `ENDF/B-VIII.0 decay sublibrary
370	<https://www.nndc.bnl.gov/endf-b8.0/download.html>`_.
371
372	.. versionadded:: 0.13.1
373
374	Parameters
375	----------
376	isotope : str
377	Name of isotope, e.g., 'Pu239'
378
379	Returns
380	-------
381	float
382	Half-life of isotope in [s]
383
384	"""
385	global _HALF_LIFE
386	if not _HALF_LIFE:	12✔
387	# Load ENDF/B-VIII.0 data from JSON file
388	half_life_path = Path(__file__).with_name('half_life.json')	12✔
389	_HALF_LIFE = json.loads(half_life_path.read_text())	12✔
390
391	return _HALF_LIFE.get(isotope.lower())	12✔
392
393
394	def decay_constant(isotope):	12✔
395	"""Return decay constant of isotope in [s^-1]
396
397	Decay constants are based on half-life values from the
398	:func:`~openmc.data.half_life` function. When the isotope is stable, a decay
399	constant of zero is returned.
400
401	.. versionadded:: 0.13.1
402
403	Parameters
404	----------
405	isotope : str
406	Name of isotope, e.g., 'Pu239'
407
408	Returns
409	-------
410	float
411	Decay constant of isotope in [s^-1]
412
413	See also
414	--------
415	openmc.data.half_life
416
417	"""
418	t = half_life(isotope)	12✔
419	return _LOG_TWO / t if t else 0.0	12✔
420
421
422	def water_density(temperature, pressure=0.1013):	12✔
423	"""Return the density of liquid water at a given temperature and pressure.
424
425	The density is calculated from a polynomial fit using equations and values
426	from the 2012 version of the IAPWS-IF97 formulation. Only the equations
427	for region 1 are implemented here. Region 1 is limited to liquid water
428	below 100 [MPa] with a temperature above 273.15 [K], below 623.15 [K], and
429	below saturation.
430
431	Reference: International Association for the Properties of Water and Steam,
432	"Revised Release on the IAPWS Industrial Formulation 1997 for the
433	Thermodynamic Properties of Water and Steam", IAPWS R7-97(2012).
434
435	Parameters
436	----------
437	temperature : float
438	Water temperature in units of [K]
439	pressure : float
440	Water pressure in units of [MPa]
441
442	Returns
443	-------
444	float
445	Water density in units of [g/cm^3]
446
447	"""
448
449	# Make sure the temperature and pressure are inside the min/max region 1
450	# bounds. (Relax the 273.15 bound to 273 in case a user wants 0 deg C data
451	# but they only use 3 digits for their conversion to K.)
452	if pressure > 100.0:	12✔
UNCOV 453	warn("Results are not valid for pressures above 100 MPa.")	×
454	elif pressure < 0.0:	12✔
UNCOV 455	raise ValueError("Pressure must be positive.")	×
456	if temperature < 273:	12✔
UNCOV 457	warn("Results are not valid for temperatures below 273.15 K.")	×
458	elif temperature > 623.15:	12✔
UNCOV 459	warn("Results are not valid for temperatures above 623.15 K.")	×
460	elif temperature <= 0.0:	12✔
UNCOV 461	raise ValueError('Temperature must be positive.')	×
462
463	# IAPWS region 4 parameters
464	n4 = [0.11670521452767e4, -0.72421316703206e6, -0.17073846940092e2,	12✔
465	0.12020824702470e5, -0.32325550322333e7, 0.14915108613530e2,
466	-0.48232657361591e4, 0.40511340542057e6, -0.23855557567849,
467	0.65017534844798e3]
468
469	# Compute the saturation temperature at the given pressure.
470	beta = pressure**(0.25)	12✔
471	E = beta*2 + n4[2] beta + n4[5]	12✔
472	F = n4[0] * beta*2 + n4[3] beta + n4[6]	12✔
473	G = n4[1] * beta*2 + n4[4] beta + n4[7]	12✔
474	D = 2.0 * G / (-F - sqrt(F*2 - 4 E * G))	12✔
475	T_sat = 0.5 * (n4[9] + D	12✔
476	- sqrt((n4[9] + D)*2 - 4.0 (n4[8] + n4[9] * D)))
477
478	# Make sure we aren't above saturation. (Relax this bound by .2 degrees
479	# for deg C to K conversions.)
480	if temperature > T_sat + 0.2:	12✔
UNCOV 481	warn("Results are not valid for temperatures above saturation "	×
482	"(above the boiling point).")
483
484	# IAPWS region 1 parameters
485	R_GAS_CONSTANT = 0.461526 # kJ / kg / K	12✔
486	ref_p = 16.53 # MPa	12✔
487	ref_T = 1386 # K	12✔
488	n1f = [0.14632971213167, -0.84548187169114, -0.37563603672040e1,	12✔
489	0.33855169168385e1, -0.95791963387872, 0.15772038513228,
490	-0.16616417199501e-1, 0.81214629983568e-3, 0.28319080123804e-3,
491	-0.60706301565874e-3, -0.18990068218419e-1, -0.32529748770505e-1,
492	-0.21841717175414e-1, -0.52838357969930e-4, -0.47184321073267e-3,
493	-0.30001780793026e-3, 0.47661393906987e-4, -0.44141845330846e-5,
494	-0.72694996297594e-15, -0.31679644845054e-4, -0.28270797985312e-5,
495	-0.85205128120103e-9, -0.22425281908000e-5, -0.65171222895601e-6,
496	-0.14341729937924e-12, -0.40516996860117e-6, -0.12734301741641e-8,
497	-0.17424871230634e-9, -0.68762131295531e-18, 0.14478307828521e-19,
498	0.26335781662795e-22, -0.11947622640071e-22, 0.18228094581404e-23,
499	-0.93537087292458e-25]
500	I1f = [0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 4,	12✔
501	4, 4, 5, 8, 8, 21, 23, 29, 30, 31, 32]
502	J1f = [-2, -1, 0, 1, 2, 3, 4, 5, -9, -7, -1, 0, 1, 3, -3, 0, 1, 3, 17, -4,	12✔
503	0, 6, -5, -2, 10, -8, -11, -6, -29, -31, -38, -39, -40, -41]
504
505	# Nondimensionalize the pressure and temperature.
506	pi = pressure / ref_p	12✔
507	tau = ref_T / temperature	12✔
508
509	# Compute the derivative of gamma (dimensionless Gibbs free energy) with
510	# respect to pi.
511	gamma1_pi = 0.0	12✔
512	for n, I, J in zip(n1f, I1f, J1f):	12✔
513	gamma1_pi -= n * I * (7.1 - pi)*(I - 1) (tau - 1.222)**J	12✔
514
515	# Compute the leading coefficient. This sets the units at
516	# 1 [MPa] * [kg K / kJ] * [1 / K]
517	# = 1e6 [N / m^2] * 1e-3 [kg K / N / m] * [1 / K]
518	# = 1e3 [kg / m^3]
519	# = 1 [g / cm^3]
520	coeff = pressure / R_GAS_CONSTANT / temperature	12✔
521
522	# Compute and return the density.
523	return coeff / pi / gamma1_pi	12✔
524
525
526	def gnds_name(Z, A, m=0):	12✔
527	"""Return nuclide name using GNDS convention
528
529	.. versionchanged:: 0.14.0
530	Function name changed from ``gnd_name`` to ``gnds_name``
531
532	Parameters
533	----------
534	Z : int
535	Atomic number
536	A : int
537	Mass number
538	m : int, optional
539	Metastable state
540
541	Returns
542	-------
543	str
544	Nuclide name in GNDS convention, e.g., 'Am242_m1'
545
546	"""
547	if m > 0:	12✔
548	return f'{ATOMIC_SYMBOL[Z]}{A}_m{m}'	12✔
549	return f'{ATOMIC_SYMBOL[Z]}{A}'	12✔
550
551
552
553	def _get_element_symbol(element: str) -> str:	12✔
554	if len(element) > 2:	12✔
555	symbol = ELEMENT_SYMBOL.get(element.lower())	12✔
556	if symbol is None:	12✔
557	raise ValueError(f'Element name "{element}" not recognized')	12✔
558	return symbol	12✔
559	else:
560	return element	12✔
561
562
563	def isotopes(element: str) -> list[tuple[str, float]]:	12✔
564	"""Return naturally occurring isotopes and their abundances
565
566	.. versionadded:: 0.12.1
567
568	Parameters
569	----------
570	element : str
571	Element symbol (e.g., 'H') or name (e.g., 'helium')
572
573	Returns
574	-------
575	list
576	A list of tuples of (isotope, abundance)
577
578	Raises
579	------
580	ValueError
581	If the element name is not recognized
582
583	"""
584	element = _get_element_symbol(element)	12✔
585
586	# Get the nuclides present in nature
587	result = []	12✔
588	for kv in NATURAL_ABUNDANCE.items():	12✔
589	if re.match(r'{}\d+'.format(element), kv[0]):	12✔
590	result.append(kv)	12✔
591
592	return result	12✔
593
594
595	def zam(name):	12✔
596	"""Return tuple of (atomic number, mass number, metastable state)
597
598	Parameters
599	----------
600	name : str
601	Name of nuclide using GNDS convention, e.g., 'Am242_m1'
602
603	Returns
604	-------
605	3-tuple of int
606	Atomic number, mass number, and metastable state
607
608	"""
609	try:	12✔
610	symbol, A, state = _GNDS_NAME_RE.match(name).groups()	12✔
611	except AttributeError:	12✔
612	raise ValueError(f"'{name}' does not appear to be a nuclide name in "	12✔
613	"GNDS format")
614
615	if symbol not in ATOMIC_NUMBER:	12✔
UNCOV 616	raise ValueError(f"'{symbol}' is not a recognized element symbol")	×
617
618	metastable = int(state[2:]) if state else 0	12✔
619	return (ATOMIC_NUMBER[symbol], int(A), metastable)	12✔

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