Commit eafd3ee4 authored by eric pellegrini's avatar eric pellegrini
Browse files

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

MDANSE API
parent 98878138
......@@ -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'
......
......@@ -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']()
......
......@@ -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)
......
......@@ -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)
......
......@@ -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'
......
......@@ -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)
......
......@@ -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'
......
......@@ -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)
......
......@@ -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)
......
......@@ -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']()
......
......@@ -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'
......
......@@ -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']()
......
......@@ -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']()
......
......@@ -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)
......
......@@ -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)
......
......@@ -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)
......
......@@ -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)
......
......@@ -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'
......
......@@ -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
......
......@@ -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']()
......
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