Merge branch 'separating_tests' into restapi_tests

aiida/backends/djsite/db/subtests/dataclasses.py

@@ -269,7 +269,7 @@ def test_get_aiida_structure(self):
     def test_ase_primitive_and_conventional_cells_ase(self):
         """
         Checking the number of atoms per primitive/conventional cell
-        returned by ASE ase.io.cif.read_cif() method. Test input is
+        returned by ASE ase.io.read() method. Test input is
         adapted from http://www.crystallography.net/cod/9012064.cif@120115
         """
         import tempfile
@@ -321,7 +321,7 @@ def test_ase_primitive_and_conventional_cells_ase(self):
     def test_ase_primitive_and_conventional_cells_pymatgen(self):
         """
         Checking the number of atoms per primitive/conventional cell
-        returned by ASE ase.io.cif.read_cif() method. Test input is
+        returned by ASE ase.io.read() method. Test input is
         adapted from http://www.crystallography.net/cod/9012064.cif@120115
         """
         import tempfile

aiida/backends/djsite/db/subtests/nodes.py

@@ -15,7 +15,7 @@
 __authors__ = "The AiiDA team."
 
 
-class TestDataNodeDjango(AiidaTestCase, TestDataNode):
+class TestDataNodeDjango(TestDataNode, AiidaTestCase, ):
     """
     These tests check the features of Data nodes that differ from the base Node
     """

aiida/backends/djsite/db/subtests/nwchem.py

@@ -2,150 +2,21 @@
 """
 Tests for the NWChem input plugins.
 """
-import os
-import tempfile
-
-from aiida.backends.djsite.db.testbase import AiidaTestCase
-from aiida.orm.calculation.job.nwchem.nwcpymatgen import _prepare_pymatgen_dict
-from aiida.orm.data.structure import has_ase, has_pymatgen, StructureData
-from aiida.orm.data.cif import has_pycifrw
-from django.utils import unittest
 
 __copyright__ = u"Copyright (c), This file is part of the AiiDA platform. For further information please visit http://www.aiida.net/. All rights reserved."
 __license__ = "MIT license, see LICENSE.txt file."
 __version__ = "0.7.0"
 __authors__ = "The AiiDA team."
 
-class TestNwchem(AiidaTestCase):
-
-    @unittest.skipIf((not has_ase()) or (not has_pymatgen()),
-                      "Unable to import ASE and pymatgen")
-    def test_1(self):
-        from ase import Atoms
-
-        par = {
-            'directives': [
-                ['set nwpw:minimizer', '2'],
-                ['set nwpw:psi_nolattice', '.true.'],
-                ['set includestress', '.true.']
-            ],
-            'geometry_options': [
-                'units',
-                'au',
-                'center',
-                'noautosym',
-                'noautoz',
-                'print'
-            ],
-            'memory_options': [],
-            'symmetry_options': [],
-            'tasks': [
-                {
-                    'alternate_directives': {
-                        'driver': {'clear': '', 'maxiter': 40},
-                        'nwpw': {'ewald_ncut': 8, 'simulation_cell': '\n  ngrid 16 16 16\n end'}
-                    },
-                    'basis_set': {},
-                    'basis_set_option': 'cartesian',
-                    'charge': 0,
-                    'operation': 'optimize',
-                    'spin_multiplicity': None,
-                    'theory': 'pspw',
-                    'theory_directives': {},
-                    'title': None
-                }
-            ]
-        }
-
-        a = Atoms(['Si', 'Si', 'Si' ,'Si', 'C', 'C', 'C', 'C'],
-                  cell=[8.277, 8.277, 8.277])
-        a.set_scaled_positions([
-            (-0.5, -0.5, -0.5),
-            (0.0, 0.0, -0.5),
-            (0.0, -0.5, 0.0),
-            (-0.5, 0.0, 0.0),
-            (-0.25, -0.25, -0.25),
-            (0.25 ,0.25 ,-0.25),
-            (0.25, -0.25, 0.25),
-            (-0.25 ,0.25 ,0.25),
-        ])
-        s = StructureData(ase=a)
-
-        ## Test 1
-        # Input file string prodiced by pymatgen
-        app = _prepare_pymatgen_dict(par, s)
-        # Target input file
-        target_string = '''set nwpw:minimizer 2
-set nwpw:psi_nolattice .true.
-set includestress .true.
-geometry units au center noautosym noautoz print
- Si -4.1385 -4.1385 -4.1385
- Si 0.0 0.0 -4.1385
- Si 0.0 -4.1385 0.0
- Si -4.1385 0.0 0.0
- C -2.06925 -2.06925 -2.06925
- C 2.06925 2.06925 -2.06925
- C 2.06925 -2.06925 2.06925
- C -2.06925 2.06925 2.06925
-end
-
-title "pspw optimize"
-charge 0
-basis cartesian
-
-end
-driver
- clear \n maxiter 40
-end
-nwpw
- ewald_ncut 8
- simulation_cell \n  ngrid 16 16 16
- end
-end
-task pspw optimize
-'''
-        self.assertEquals(app, target_string)
-
-        ## Test 2
-        par['add_cell'] = True
+#import the generic test class for nwchem
+from aiida.backends.djsite.db.testbase import AiidaTestCase
+from aiida.backends.tests.nwchem import TestNwchem
 
-        # Input file string prodiced by pymatgen
-        app = _prepare_pymatgen_dict(par, s)
-        # Target input file
-        target_string = '''set nwpw:minimizer 2
-set nwpw:psi_nolattice .true.
-set includestress .true.
-geometry units au center noautosym noautoz print \n  system crystal
-    lat_a 8.277
-    lat_b 8.277
-    lat_c 8.277
-    alpha 90.0
-    beta  90.0
-    gamma 90.0
-  end
- Si -0.5 -0.5 -0.5
- Si 0.0 0.0 -0.5
- Si 0.0 -0.5 0.0
- Si -0.5 0.0 0.0
- C -0.25 -0.25 -0.25
- C 0.25 0.25 -0.25
- C 0.25 -0.25 0.25
- C -0.25 0.25 0.25
-end
 
-title "pspw optimize"
-charge 0
-basis cartesian
+class TestNwchemDjango(TestNwchem, AiidaTestCase):
+    """
+    These tests check the features of nwchem input file generator that differ
+    from the base Nwchem test
+    """
+    pass
 
-end
-driver
- clear \n maxiter 40
-end
-nwpw
- ewald_ncut 8
- simulation_cell \n  ngrid 16 16 16
- end
-end
-task pspw optimize
-'''
-        self.assertEquals(app, target_string)