Modified the way group tests compare output

Instead of comparing text output files the tests are now done
on h5-files. The latter are compared with a finite precision
eliminating thus a problem of platform-dependence of the
results.

Author: opeil

test/plovasp/proj_group/.gitignore

@@ -1,2 +1,3 @@
 *.pyc
 *.test
+*.test.h5

test/plovasp/proj_group/mytest.py

@@ -5,6 +5,7 @@
 import unittest
 import numpy as np
 import difflib
+from pytriqs.utility.h5diff import h5diff
 
 class MyTestCase(unittest.TestCase):
     """
@@ -54,4 +55,16 @@ def assertFileEqual(self, file1, file2):
         if diff:
             return self.fail("Files '%s' and '%s' differ"%(file1, file2))
 
+    def assertH5FileEqual(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.
+        """
+        try:
+            h5diff(file1, file2, precision=1e-6)
+        except RuntimeError as err:
+            if "FAILED" in err:
+                return self.fail("Files '%s' and '%s' differ"%(file1, file2))
 

test/plovasp/proj_group/projortho.out

@@ -5,7 +5,7 @@
 
 if __name__ == '__main__':
 #    suite = unittest.TestLoader().discover('./')
-    suite = unittest.TestLoader().discover('./', pattern='test_two*')
+    suite = unittest.TestLoader().discover('./', pattern='test_one*')
     unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
 #    unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
 

test/plovasp/proj_group/projortho.out.h5

@@ -9,6 +9,7 @@
 from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
 from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
 from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
+from pytriqs.archive import HDFArchive
 import mytest
 
 ################################################################################
@@ -47,15 +48,22 @@ def test_ortho(self):
 
         dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
 
-        testout = _rpath + 'projortho.out.test'
-        with open(testout, 'wt') as f:
-            f.write("density matrix: %s\n"%(dens_mat))
-            f.write("overlap matrix: %s\n"%(overl))
+#        testout = _rpath + 'projortho.out.test'
+#        with open(testout, 'wt') as f:
+#            f.write("density matrix: %s\n"%(dens_mat))
+#            f.write("overlap matrix: %s\n"%(overl))
+        testout = _rpath + 'projortho.test.h5'
+        with HDFArchive(testout, 'w') as h5test:
+            h5test['density_matrix'] = dens_mat
+            h5test['overlap_matrix'] = overl
 
+# FIXME: seems redundant, as 'overl' is written to the file anyway
         self.assertEqual(overl, np.eye(5))
 
-        expected_file = _rpath + 'projortho.out'
-        self.assertFileEqual(testout, expected_file)
+#        expected_file = _rpath + 'projortho.out'
+        expected_file = _rpath + 'projortho.out.h5'
+#        self.assertFileEqual(testout, expected_file)
+        self.assertH5FileEqual(testout, expected_file)
 
 # Scenario 2
     def test_ortho_normion(self):
@@ -64,14 +72,21 @@ def test_ortho_normion(self):
 
         dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
 
-        testout = _rpath + 'projortho.out.test'
-        with open(testout, 'wt') as f:
-            f.write("density matrix: %s\n"%(dens_mat))
-            f.write("overlap matrix: %s\n"%(overl))
+#        testout = _rpath + 'projortho.out.test'
+#        with open(testout, 'wt') as f:
+#            f.write("density matrix: %s\n"%(dens_mat))
+#            f.write("overlap matrix: %s\n"%(overl))
+        testout = _rpath + 'projortho.test.h5'
+        with HDFArchive(testout, 'w') as h5test:
+            h5test['density_matrix'] = dens_mat
+            h5test['overlap_matrix'] = overl
 
+# FIXME: seems redundant, as 'overl' is written to the file anyway
         self.assertEqual(overl, np.eye(5))
 
-        expected_file = _rpath + 'projortho.out'
-        self.assertFileEqual(testout, expected_file)
+#        expected_file = _rpath + 'projortho.out'
+#        self.assertFileEqual(testout, expected_file)
+        expected_file = _rpath + 'projortho.out.h5'
+        self.assertH5FileEqual(testout, expected_file)