Added a simple Python test of ATM library

test/plovasp/CMakeLists.txt

@@ -5,7 +5,8 @@ set(TestSuites
     plotools
     proj_group
     proj_shell
-    vaspio)
+    vaspio
+    atm)
     
 FILE(COPY ${TestSuites} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 FILE(COPY run_suite.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

test/plovasp/atm/mytest.py

@@ -0,0 +1,57 @@
+r"""
+Module defining a custom TestCase with extra functionality.
+"""
+
+import unittest
+import numpy as np
+import difflib
+
+class MyTestCase(unittest.TestCase):
+    """
+    Custom TestCase class supporting additional equality checks:
+    - numpy array equality
+    - file equality
+    """
+    def __init__(self, *args, **kwargs):
+        """
+        Initializes a custom equality function for comparing numpy arrays.
+        """
+        super(MyTestCase, self).__init__(*args, **kwargs)
+        np.set_printoptions(suppress=True)
+        self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
+
+    def is_arrays_equal(self, arr1, arr2, msg=None):
+        """
+        Raises self.failureException is arrays arr1 and arr2
+        are not equal.
+        """
+        if not np.allclose(arr1, arr2):
+            raise self.failureException(msg)
+
+    def assertFileEqual(self, file1, file2):
+        """
+        Compares two files using difflib.
+        Empty lines are ignored.
+        Files are assumed to be relatively small;
+        the data is truncated for files larger than MAX_SIZE bytes.
+        """
+        MAX_SIZE = 100000
+        with open(file1, 'r') as f1:
+            str1 = f1.read(MAX_SIZE)
+        with open(file2, 'r') as f2:
+            str2 = f2.read(MAX_SIZE)
+#
+# Make a diff
+#
+# Remove empty lines
+        lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True))
+        lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True))
+# diff
+        delta = difflib.unified_diff(lstr1, lstr2)
+# combine delta's to a string
+        diff = ''.join(delta)
+# if 'diff' is non-empty, files are different
+        if diff:
+            return self.fail("Files '%s' and '%s' differ"%(file1, file2))
+
+

test/plovasp/atm/test_atm.py

@@ -0,0 +1,38 @@
+
+import os
+
+import numpy as np
+import applications.dft.converters.plovasp.atm as atm
+import mytest
+
+################################################################################
+#
+# TestProjectorShell
+#
+################################################################################
+class TestProjectorShell(mytest.MyTestCase):
+    """
+    Class:
+
+    ProjectorShell(sh_pars, proj_raw)
+
+    Scenarios:
+    - **if** a correct input is given **compare** output arrays
+    """
+# Scenario 1
+    def test_example(self):
+        eigs = np.array([-1.5, -1.309017, -1.0, -0.5])
+        en = -0.55
+        itt = np.array([[1, 0, 1, 2, 3]]).T
+
+        res = atm.dos_tetra_weights_3d(eigs, en, itt)[:, 0]
+
+        r_should = np.zeros(4)
+        r_should[0] = 0.000309016992226;
+        r_should[1] = 0.000381966005939;
+        r_should[2] = 0.000618033984453;
+        r_should[3] = 0.017232002550965;
+
+        self.assertEqual(res, r_should)
+
+

test/plovasp/run_suite.py

@@ -29,6 +29,6 @@ if __name__ == '__main__':
     else:
         print "Failed tests:"
         for failure in results.failures:
-            print failurep[0].__str__()
+            print failure[0].__str__()
         raise SystemExit(1)