Merge branch 'develop' into adding_typehints_to_match_docs_material.py

CMakeLists.txt

@@ -17,10 +17,15 @@ set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Modules)
 
 # Allow user to specify <project>_ROOT variables
-if (NOT (CMAKE_VERSION VERSION_LESS 3.12))
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.12)
   cmake_policy(SET CMP0074 NEW)
 endif()
 
+# Enable correct usage of CXX_EXTENSIONS
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.22)
+  cmake_policy(SET CMP0128 NEW)
+endif()
+
 #===============================================================================
 # Command line options
 #===============================================================================
@@ -118,7 +123,7 @@ endif()
 # Version 1.12 of HDF5 deprecates the H5Oget_info_by_idx() interface.
 # Thus, we give these flags to allow usage of the old interface in newer
 # versions of HDF5.
-if(NOT (${HDF5_VERSION} VERSION_LESS 1.12.0))
+if(${HDF5_VERSION} VERSION_GREATER_EQUAL 1.12.0)
   list(APPEND cxxflags -DH5Oget_info_by_idx_vers=1 -DH5O_info_t_vers=1)
 endif()
 
@@ -205,7 +210,7 @@ endif()
 #===============================================================================
 
 # CMake 3.13+ will complain about policy CMP0079 unless it is set explicitly
-if (NOT (CMAKE_VERSION VERSION_LESS 3.13))
+if (CMAKE_VERSION VERSION_GREATER_EQUAL 3.13)
   cmake_policy(SET CMP0079 NEW)
 endif()
 

docs/source/pythonapi/data.rst

@@ -63,6 +63,7 @@ Core Functions
     atomic_weight
     dose_coefficients
     gnd_name
+    half_life
     isotopes
     linearize
     thin

openmc/data/data.py

@@ -1,10 +1,11 @@
 import itertools
-from math import sqrt
+import json
 import os
 import re
+from pathlib import Path
+from math import sqrt
 from warnings import warn
 
-
 # Isotopic abundances from Meija J, Coplen T B, et al, "Isotopic compositions
 # of the elements 2013 (IUPAC Technical Report)", Pure. Appl. Chem. 88 (3),
 # pp. 293-306 (2013). The "representative isotopic abundance" values from
@@ -199,6 +200,9 @@ _ATOMIC_MASS = {}
 # Regex for GND nuclide names (used in zam function)
 _GND_NAME_RE = re.compile(r'([A-Zn][a-z]*)(\d+)((?:_[em]\d+)?)')
 
+# Used in half_life function as a cache
+_HALF_LIFE = {}
+
 
 def atomic_mass(isotope):
     """Return atomic mass of isotope in atomic mass units.
@@ -273,6 +277,31 @@ def atomic_weight(element):
                          .format(element))
 
 
+def half_life(isotope):
+    """Return half-life of isotope in seconds or None if isotope is stable
+
+    Half-life values are from the `ENDF/B-VIII.0 decay sublibrary
+    <https://www.nndc.bnl.gov/endf-b8.0/download.html>`_.
+
+    Parameters
+    ----------
+    isotope : str
+        Name of isotope, e.g., 'Pu239'
+
+    Returns
+    -------
+    float
+        Half-life of isotope in [s]
+
+    """
+    global _HALF_LIFE
+    if not _HALF_LIFE:
+        # Load ENDF/B-VIII.0 data from JSON file
+        half_life_path = Path(__file__).with_name('half_life.json')
+        _HALF_LIFE = json.loads(half_life_path.read_text())
+
+    return _HALF_LIFE.get(isotope.lower())
+
 def water_density(temperature, pressure=0.1013):
     """Return the density of liquid water at a given temperature and pressure.
 

openmc/data/effective_dose/dose.py

@@ -23,7 +23,7 @@ def _load_dose_icrp116():
     """Load effective dose tables from text files"""
     for particle, filename in _FILES:
         path = Path(__file__).parent / filename
-        data = np.loadtxt(path, skiprows=3)
+        data = np.loadtxt(path, skiprows=3, encoding='utf-8')
         data[:, 0] *= 1e6   # Change energies to eV
         _DOSE_ICRP116[particle] = data
 

openmc/material.py

@@ -3,7 +3,9 @@ from collections.abc import Iterable
 from copy import deepcopy
 from numbers import Real
 from pathlib import Path
+
 import os
+import math
 import re
 import typing  # imported separately as py3.8 requires typing.Iterable
 import warnings
@@ -144,6 +146,21 @@ class Material(IDManagerMixin):
 
         return string
 
+
+    @property
+    def activity(self):
+        """Returns the total activity of the material in Becquerels."""
+
+        atoms_per_barn_cm = self.get_nuclide_atom_densities()
+        total_activity = 0
+        for key, value in atoms_per_barn_cm.items():
+            half_life = openmc.data.half_life(key)
+            if half_life:
+                total_activity += value[1] / half_life
+        total_activity *= math.log(2) * 1e24 * self.volume
+
+        return total_activity
+
     @property
     def name(self):
         return self._name

setup.py

@@ -32,7 +32,7 @@ kwargs = {
     # Data files and libraries
     'package_data': {
         'openmc.lib': ['libopenmc.{}'.format(suffix)],
-        'openmc.data': ['mass16.txt', 'BREMX.DAT', '*.h5'],
+        'openmc.data': ['mass16.txt', 'BREMX.DAT', 'half_life.json', '*.h5'],
         'openmc.data.effective_dose': ['*.txt']
     },
 

tests/unit_tests/test_material.py

@@ -404,3 +404,30 @@ def test_mix_materials():
     assert m3.density == pytest.approx(dens3)
     assert m4.density == pytest.approx(dens4)
     assert m5.density == pytest.approx(dens5)
+
+
+def test_activity_of_stable():
+    """Creates a material with stable isotopes to checks the activity is 0"""
+    m1 = openmc.Material()
+    m1.add_element("Fe", 1)
+    m1.set_density('g/cm3', 1)
+    m1.volume = 1
+    assert m1.activity == 0
+
+
+def test_activity_of_tritium():
+    """Checks that 1g of tritium has the correct activity"""
+    m1 = openmc.Material()
+    m1.add_nuclide("H3", 1)
+    m1.set_density('g/cm3', 1)
+    m1.volume = 1
+    assert pytest.approx(m1.activity) == 3.559778e14 
+
+
+def test_activity_of_metastable():
+    """Checks that 1 mol of a Tc99_m1 nuclides has the correct activity"""
+    m1 = openmc.Material()
+    m1.add_nuclide("Tc99_m1", 1)
+    m1.set_density('g/cm3', 1)
+    m1.volume = 98.9
+    assert pytest.approx(m1.activity, rel=0.001) == 1.93e19