Updated the unit and functional tests according to the changes made on

MDANSE API

Tests/FunctionalTests/Jobs/Test_ac.py

@@ -10,7 +10,7 @@ class TestAC(UnitTest):
         parameters = {}
         parameters['axis_selection'] = ('Water', ('OW', 'HW'))
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['per_axis'] = False
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'

Tests/FunctionalTests/Jobs/Test_apm.py

@@ -11,7 +11,7 @@ class TestAPM(UnitTest):
         parameters['axis'] = ['a', 'b']
         parameters['frames'] = (0, 10, 1)
         parameters['name'] = 'DMPC'
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/dmpc_in_periodic_universe.nc'
         job = REGISTRY['job']['apm']()

Tests/FunctionalTests/Jobs/Test_btt.py

@@ -10,7 +10,7 @@ class TestBTT(UnitTest):
         parameters = {}
         parameters['atom_selection'] = 'all'
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         job = REGISTRY['job']['btt']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_castep.py

@@ -9,7 +9,7 @@ class TestCASTEP(UnitTest):
     def test(self):
         parameters = {}
         parameters['castep_file'] = '../../../Data/Trajectories/CASTEP/PBAnew.md'
-        parameters['output_file'] = ('output', ['netcdf'])
+        parameters['output_file'] = ('/tmp/output', ['netcdf'])
         job = REGISTRY['job']['castep']()
         self.assertNotRaises(job.run, parameters, status=False)
 

Tests/FunctionalTests/Jobs/Test_ccf.py

@@ -12,7 +12,7 @@ class TestCCF(UnitTest):
         parameters['frames'] = (0, 10, 1)
         parameters['instrument_resolution'] = ('gaussian', {'mu': 0.0, 'sigma': 10.0})
         parameters['normalize'] = False
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['q_vectors'] = ('spherical_lattice', {'width': 0.1, 'n_vectors': 50, 'shells': (0, 5, 0.1)})
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'

Tests/FunctionalTests/Jobs/Test_charmm.py

@@ -10,7 +10,7 @@ class TestCHARMM(UnitTest):
         parameters = {}
         parameters['dcd_file'] = '../../../Data/Trajectories/CHARMM/2vb1.dcd'
         parameters['fold'] = False
-        parameters['output_file'] = ('output', ['netcdf'])
+        parameters['output_file'] = ('/tmp/output', ['netcdf'])
         parameters['pdb_file'] = '../../../Data/Trajectories/CHARMM/2vb1.pdb'
         job = REGISTRY['job']['charmm']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_cn.py

@@ -10,7 +10,7 @@ class TestCN(UnitTest):
         parameters = {}
         parameters['atom_selection'] = 'all'
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['r_values'] = (0, 10, 1)
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'

Tests/FunctionalTests/Jobs/Test_comt.py

@@ -11,7 +11,7 @@ class TestCOMT(UnitTest):
         parameters['atom_selection'] = 'all'
         parameters['frames'] = (0, 1, 1)
         parameters['grouping_level'] = 'atom'
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         job = REGISTRY['job']['comt']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_ct.py

@@ -10,7 +10,7 @@ class TestCT(UnitTest):
         parameters = {}
         parameters['atom_selection'] = 'all'
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         job = REGISTRY['job']['ct']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_dacf.py

@@ -11,7 +11,7 @@ class TestDACF(UnitTest):
         parameters['atom_charges'] = {0: 0.5, 1: 1.2, 2: -0.2}
         parameters['atom_selection'] = 'atom_index 0,1,2'
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         job = REGISTRY['job']['dacf']()

Tests/FunctionalTests/Jobs/Test_dcsf.py

@@ -11,7 +11,7 @@ class TestDCSF(UnitTest):
         parameters['atom_selection'] = 'all'
         parameters['frames'] = (0, 10, 1)
         parameters['instrument_resolution'] = ('gaussian', {'mu': 0.0, 'sigma': 10.0})
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['q_vectors'] = ('spherical_lattice', {'width': 0.1, 'n_vectors': 50, 'shells': (0, 5, 0.1)})
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'

Tests/FunctionalTests/Jobs/Test_den.py

@@ -9,7 +9,7 @@ class TestDEN(UnitTest):
     def test(self):
         parameters = {}
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         job = REGISTRY['job']['den']()

Tests/FunctionalTests/Jobs/Test_dftb.py

@@ -8,7 +8,7 @@ class TestDFTB(UnitTest):
 
     def test(self):
         parameters = {}
-        parameters['output_file'] = ('output', ['netcdf'])
+        parameters['output_file'] = ('/tmp/output', ['netcdf'])
         parameters['trj_file'] = '../../../Data/Trajectories/Forcite/nylon66_rho100_500K_v300K.trj'
         parameters['xtd_file'] = '../../../Data/Trajectories/Forcite/nylon66_rho100_500K_v300K.xtd'
         job = REGISTRY['job']['dftb']()

Tests/FunctionalTests/Jobs/Test_discover.py

@@ -9,7 +9,7 @@ class TestDISCOVER(UnitTest):
     def test(self):
         parameters = {}
         parameters['his_file'] = '../../../Data/Trajectories/Discover/sushi.his'
-        parameters['output_file'] = ('output', ['netcdf'])
+        parameters['output_file'] = ('/tmp/output', ['netcdf'])
         parameters['xtd_file'] = '../../../Data/Trajectories/Discover/sushi.xtd'
         job = REGISTRY['job']['discover']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_disf.py

@@ -12,7 +12,7 @@ class TestDISF(UnitTest):
         parameters['frames'] = (0, 10, 1)
         parameters['grouping_level'] = 'atom'
         parameters['instrument_resolution'] = ('gaussian', {'mu': 0.0, 'sigma': 10.0})
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['projection'] = None
         parameters['q_vectors'] = ('spherical_lattice', {'width': 0.1, 'n_vectors': 50, 'shells': (0, 5, 0.1)})
         parameters['running_mode'] = ('monoprocessor', 1)

Tests/FunctionalTests/Jobs/Test_dl_poly.py

@@ -11,7 +11,7 @@ class TestDL_POLY(UnitTest):
         parameters['atom_aliases'] = {}
         parameters['field_file'] = '../../../Data/Trajectories/DL_Poly/FIELD_cumen'
         parameters['history_file'] = '../../../Data/Trajectories/DL_Poly/HISTORY_cumen'
-        parameters['output_file'] = ('output', ['netcdf'])
+        parameters['output_file'] = ('/tmp/output', ['netcdf'])
         parameters['version'] = '2'
         job = REGISTRY['job']['dl_poly']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_dmol.py

@@ -9,7 +9,7 @@ class TestDMOL(UnitTest):
     def test(self):
         parameters = {}
         parameters['his_file'] = '../../../Data/Trajectories/Discover/sushi.his'
-        parameters['output_file'] = ('output', ['netcdf'])
+        parameters['output_file'] = ('/tmp/output', ['netcdf'])
         parameters['xtd_file'] = '../../../Data/Trajectories/Discover/sushi.xtd'
         job = REGISTRY['job']['dmol']()
         self.assertNotRaises(job.run, parameters, status=False)

Tests/FunctionalTests/Jobs/Test_dos.py

@@ -14,7 +14,7 @@ class TestDOS(UnitTest):
         parameters['grouping_level'] = 'atom'
         parameters['instrument_resolution'] = ('gaussian', {'mu': 0.0, 'sigma': 10.0})
         parameters['interpolation_order'] = 'no interpolation'
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['projection'] = None
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'

Tests/FunctionalTests/Jobs/Test_dp.py

@@ -12,7 +12,7 @@ class TestDP(UnitTest):
         parameters['axis'] = 'c'
         parameters['dr'] = 0.01
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['running_mode'] = ('monoprocessor', 1)
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         parameters['transmutated_atoms'] = None

Tests/FunctionalTests/Jobs/Test_ecc.py

@@ -11,7 +11,7 @@ class TestECC(UnitTest):
         parameters['atom_selection'] = 'all'
         parameters['center_of_mass'] = 'all'
         parameters['frames'] = (0, 10, 1)
-        parameters['output_files'] = ('output', ['netcdf'])
+        parameters['output_files'] = ('/tmp/output', ['netcdf'])
         parameters['trajectory'] = '../../../Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc'
         parameters['weights'] = 'equal'
         job = REGISTRY['job']['ecc']()