Fixed tests affected by recent changes

test/plovasp/inpconf/test_input.py

@@ -78,9 +78,9 @@ class TestParseInput(arraytest.ArrayTestCase):
         res = res.replace(" ","") # Remove spaces for comparison
 
         expected = r"""Shells:
-[{'ion_list':array([4,5,6,7]),'user_index':1,'lshell':2},{'tmatrix':array([[0.,1.,0.],
+[{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2},{'tmatrix':array([[0.,1.,0.],
 [1.,0.,0.],
-[0.,0.,1.]]),'ion_list':array([0,1,2,3]),'user_index':2,'lshell':1},{'ion_list':array([0,1,2,3]),'user_index':3,'lshell':3}]
+[0.,0.,1.]]),'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':2,'lshell':1},{'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':3,'lshell':3}]
 
 Groups:
 [{'normalize':True,'index':1,'ewindow':(-7.6,3.0),'normion':True,'shells':[0,1]},{'normalize':True,'index':2,'ewindow':(-1.6,2.0),'normion':True,'shells':[2]}]"""
@@ -103,7 +103,7 @@ Groups:
         res = res.replace(" ","") # Remove spaces for comparison
 
         expected = r"""Shells:
-[{'ion_list':array([4,5,6,7]),'user_index':1,'lshell':2}]
+[{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2}]
 
 Groups:
 [{'normalize':True,'index':'1','ewindow':(-7.6,3.0),'shells':[0],'normion':True}]"""
@@ -111,3 +111,7 @@ Groups:
         self.assertEqual(res, expected)
 
 
+if __name__ == '__main__':
+    import unittest
+    unittest.main(verbosity=2, buffer=False)
+

test/plovasp/inpconf/test_shells.py

@@ -57,19 +57,19 @@ class TestParseShells(arraytest.ArrayTestCase):
         conf_pars = ConfigParameters(_rpath + 'parse_shells_4.cfg')
         conf_pars.parse_shells()
         res = conf_pars.shells
-        expected = [{'user_index': 1, 'lshell': 2, 'ion_list': np.array([4, 5, 6, 7])},
+        expected = [{'user_index': 1, 'lshell': 2, 'ions': {'nion': 4, 'ion_list': [[4],[5],[6],[7]]}},
-                    {'user_index': 2, 'lshell': 1, 'ion_list': np.array([0, 1, 2, 3]),
+                    {'user_index': 2, 'lshell': 1, 'ions': {'nion': 4, 'ion_list': [[0],[1],[2],[3]]},
                         'tmatrix': np.array([[ 0.,  1.,  0.], [ 1.,  0.,  0.], [ 0.,  0.,  1.]])}]
 # ...lousy way to test equality of two dictionaries containing numpy arrays
         self.assertEqual(len(res), len(expected))
 
-        arr = res[0].pop('ion_list')
+        arr = res[0].pop('ions')
-        arr_exp = expected[0].pop('ion_list')
+        arr_exp = expected[0].pop('ions')
-        self.assertEqual(arr, arr_exp)
+        self.assertDictEqual(arr, arr_exp)
 
-        arr = res[1].pop('ion_list')
+        arr = res[1].pop('ions')
-        arr_exp = expected[1].pop('ion_list')
+        arr_exp = expected[1].pop('ions')
-        self.assertEqual(arr, arr_exp)
+        self.assertDictEqual(arr, arr_exp)
 
         arr = res[1].pop('tmatrix')
         arr_exp = expected[1].pop('tmatrix')
@@ -78,3 +78,7 @@ class TestParseShells(arraytest.ArrayTestCase):
         self.assertListEqual(res, expected)
 
 
+if __name__ == '__main__':
+    import unittest
+    unittest.main(verbosity=2, buffer=False)
+

test/plovasp/inpconf/test_special_parsers.py

@@ -60,11 +60,12 @@ class TestParseStringIonList(arraytest.ArrayTestCase):
 
     Scenarios:
 
-    - **if** par_str == '5 6 7 8' **return** array([4, 5, 6, 7])
+    - **if** par_str == '5 6 7 8' **return** 'ions' with ion_list = [[4], [5], [6], [7]]
     - **if** par_str == 'Ni' **raise** NotImplementedError
     - **if** par_str == '0 1' **raise** AssertionError
-    - **if** par_str == '5..8' **return** array([4, 5, 6, 7])
+    - **if** par_str == '5..8' **return** 'ions' with ion_list = [[4], [5], [6], [7]]
     - **if** par_str == '8..5' **raise** AssertionError
+    - **if** par_str == '[5, 8] [6 7]' **return** 'ions' with ion_list = [[4, 7], [5, 6]]
     """
     def setUp(self):
         """
@@ -74,9 +75,9 @@ class TestParseStringIonList(arraytest.ArrayTestCase):
 
 # Scenario 1
     def test_simple_list(self):
-        expected = np.array([4, 5, 6, 7])
+        expected = {'nion': 4, 'ion_list': [[4], [5], [6], [7]]}
         res = self.cpars.parse_string_ion_list('5 6 7 8')
-        self.assertEqual(res, expected)
+        self.assertDictEqual(res, expected)
 
 # Scenario 2
     def test_atomic_symbol(self):
@@ -91,9 +92,9 @@ class TestParseStringIonList(arraytest.ArrayTestCase):
 
 # Scenario 4
     def test_list_range(self):
-        expected = np.array([4, 5, 6, 7])
+        expected = {'nion': 4, 'ion_list': [[4], [5], [6], [7]]}
         res = self.cpars.parse_string_ion_list('5..8')
-        self.assertEqual(res, expected)
+        self.assertDictEqual(res, expected)
 
 # Scenario 5
     def test_range_wrong_order(self):
@@ -294,3 +295,7 @@ class TestParseStringDosmesh(arraytest.ArrayTestCase):
             self.cpars.parse_string_dosmesh('8.0')
 
 
+if __name__ == '__main__':
+    import unittest
+    unittest.main(verbosity=2, buffer=False)
+

test/plovasp/plotools/example.cfg

@@ -1,8 +1,7 @@
 
 [Shell 1]
 LSHELL = 2
-IONS = 1
+IONS = 2
-EMIN = -15.0
+EWINDOW = -15.0  5.0
-EMAX = 5.0
 
 

test/plovasp/plotools/runtest.sh

@@ -1 +1 @@
-PYTHONPATH=../../python:../../c:$PYTHONPATH python $1
+PYTHONPATH=../../python:../../c:$PYTHONPATH ../../../build_pytriqs $1

test/plovasp/proj_shell/projshells.out

@@ -1,4 +1,4 @@
-pars: {'ion_list': array([1]), 'user_index': 1, 'lshell': 2}
+pars: {'ions': {'nion': 1, 'ion_list': [[1]]}, 'user_index': 1, 'lshell': 2}
 10  25
     1  0.000000  -0.000000
     2  0.000000  0.000000