test/vasprunxml/test_vasprunxml.rb in vasputils-0.1.6 vs test/vasprunxml/test_vasprunxml.rb in vasputils-0.1.7
- old
+ new
@@ -62,12 +62,14 @@
assert_equal([1], @v01.nums_elements)
end
def test_elements
assert_equal(['Li'], @v01.elements)
+ assert_equal( ["Ag", "Ag", "I", "I"], @v00.elements)
end
+
def test_fermi_energy
assert_equal( 3.78039662, @v00.fermi_energy)
assert_equal(-3.28068319, @v01.fermi_energy)
assert_equal(6.07577117, @v02.fermi_energy)
end
@@ -166,13 +168,9 @@
[ -1.81434021, 10.68263862, -0.18256841],
[ -0.18061392, -2.30429722, 15.63276550],
],
results[99]
)
- end
-
- def test_elements
- assert_equal( ["Ag", "Ag", "I", "I"], @v00.elements)
end
def test_calculation_cells
v = VaspUtils::VasprunXml.load_file('test/vasprunxml/P-1.xml')
results = v.calculation_cells