adding back files to be reviewed

tests/unit_tests/test_data_misc.py

@@ -0,0 +1,116 @@
+#!/usr/bin/env python
+
+from collections.abc import Mapping
+import os
+from pathlib import Path
+
+import numpy as np
+import pytest
+import openmc.data
+
+
+def test_data_library(tmpdir):
+    lib = openmc.data.DataLibrary.from_xml()
+    for f in lib.libraries:
+        assert sorted(f.keys()) == ['materials', 'path', 'type']
+
+    f = lib.get_by_material('U235')
+    assert f['type'] == 'neutron'
+    assert 'U235' in f['materials']
+
+    f = lib.get_by_material('c_H_in_H2O')
+    assert f['type'] == 'thermal'
+    assert 'c_H_in_H2O' in f['materials']
+
+    filename = str(tmpdir.join('test.xml'))
+    lib.export_to_xml(filename)
+    assert os.path.exists(filename)
+
+    new_lib = openmc.data.DataLibrary()
+    directory = os.path.dirname(os.environ['OPENMC_CROSS_SECTIONS'])
+    new_lib.register_file(os.path.join(directory, 'H1.h5'))
+    assert new_lib.libraries[-1]['type'] == 'neutron'
+    new_lib.register_file(os.path.join(directory, 'c_Zr_in_ZrH.h5'))
+    assert new_lib.libraries[-1]['type'] == 'thermal'
+
+
+def test_depletion_chain_data_library(run_in_tmpdir):
+    dep_lib = openmc.data.DataLibrary.from_xml()
+    prev_len = len(dep_lib.libraries)
+    chain_path = Path(__file__).parents[1] / "chain_simple.xml"
+    dep_lib.register_file(chain_path)
+    assert len(dep_lib.libraries) == prev_len + 1
+    # Inspect
+    dep_dict = dep_lib.libraries[-1]
+    assert dep_dict['materials'] == []
+    assert dep_dict['type'] == 'depletion_chain'
+    assert dep_dict['path'] == str(chain_path)
+
+    out_path = "cross_section_chain.xml"
+    dep_lib.export_to_xml(out_path)
+
+    dep_import = openmc.data.DataLibrary.from_xml(out_path)
+    for lib in reversed(dep_import.libraries):
+        if lib['type'] == 'depletion_chain':
+            break
+    else:
+        raise IndexError("depletion_chain not found in exported DataLibrary")
+    assert os.path.exists(lib['path'])
+
+
+def test_linearize():
+    """Test linearization of a continuous function."""
+    x, y = openmc.data.linearize([-1., 1.], lambda x: 1 - x*x)
+    f = openmc.data.Tabulated1D(x, y)
+    assert f(-0.5) == pytest.approx(1 - 0.5*0.5, 0.001)
+    assert f(0.32) == pytest.approx(1 - 0.32*0.32, 0.001)
+
+
+def test_thin():
+    """Test thinning of a tabulated function."""
+    x = np.linspace(0., 2*np.pi, 1000)
+    y = np.sin(x)
+    x_thin, y_thin = openmc.data.thin(x, y)
+    f = openmc.data.Tabulated1D(x_thin, y_thin)
+    assert f(1.0) == pytest.approx(np.sin(1.0), 0.001)
+
+
+def test_atomic_mass():
+    assert openmc.data.atomic_mass('H1') == 1.00782503224
+    assert openmc.data.atomic_mass('U235') == 235.04392819
+    with pytest.raises(KeyError):
+        openmc.data.atomic_mass('U100')
+
+
+def test_atomic_weight():
+    assert openmc.data.atomic_weight('C') == 12.011115164864455
+    with pytest.raises(ValueError):
+        openmc.data.atomic_weight('Qt')
+
+
+def test_water_density():
+    dens = openmc.data.water_density
+    # These test values are from IAPWS R7-97(2012).  They are actually specific
+    # volumes so they need to be inverted.  They also need to be divided by 1000
+    # to convert from [kg / m^3] to [g / cm^3].
+    assert dens(300.0, 3.0) == pytest.approx(1e-3/0.100215168e-2, 1e-6)
+    assert dens(300.0, 80.0) == pytest.approx(1e-3/0.971180894e-3, 1e-6)
+    assert dens(500.0, 3.0) == pytest.approx(1e-3/0.120241800e-2, 1e-6)
+
+
+def test_gnd_name():
+    assert openmc.data.gnd_name(1, 1) == 'H1'
+    assert openmc.data.gnd_name(40, 90) == ('Zr90')
+    assert openmc.data.gnd_name(95, 242, 0) == ('Am242')
+    assert openmc.data.gnd_name(95, 242, 1) == ('Am242_m1')
+    assert openmc.data.gnd_name(95, 242, 10) == ('Am242_m10')
+
+
+def test_zam():
+    assert openmc.data.zam('H1') == (1, 1, 0)
+    assert openmc.data.zam('Zr90') == (40, 90, 0)
+    assert openmc.data.zam('Am242') == (95, 242, 0)
+    assert openmc.data.zam('Am242_m1') == (95, 242, 1)
+    assert openmc.data.zam('Am242_m10') == (95, 242, 10)
+    with pytest.raises(ValueError):
+        openmc.data.zam('garbage')