diff --git a/testsuite/MDAnalysisTests/analysis/test_encore.py b/testsuite/MDAnalysisTests/analysis/test_encore.py index bc07c21af7..d2cd9c63c9 100644 --- a/testsuite/MDAnalysisTests/analysis/test_encore.py +++ b/testsuite/MDAnalysisTests/analysis/test_encore.py @@ -125,10 +125,10 @@ def test_triangular_matrix(self): reason="Not yet supported on Windows.") def test_parallel_calculation(self): - arguments = [tuple([i]) for i in np.arange(0,100)] + arguments = [tuple([i]) for i in np.arange(0,10)] parallel_calculation = encore.utils.ParallelCalculation(function=function, - n_jobs=4, + n_jobs=2, args=arguments) results = parallel_calculation.run() @@ -142,12 +142,12 @@ def test_rmsd_matrix_with_superimposition(self, ens1): conf_dist_matrix = encore.confdistmatrix.conformational_distance_matrix( ens1, encore.confdistmatrix.set_rmsd_matrix_elements, - select="name CA", + select="name CA and resnum 1:3", pairwise_align=True, weights='mass', n_jobs=1) - reference = rms.RMSD(ens1, select="name CA") + reference = rms.RMSD(ens1, select="name CA and resnum 1:3") reference.run() err_msg = ( "Calculated RMSD values differ from " @@ -159,7 +159,7 @@ def test_rmsd_matrix_with_superimposition_custom_weights(self, ens1): conf_dist_matrix = encore.confdistmatrix.conformational_distance_matrix( ens1, encore.confdistmatrix.set_rmsd_matrix_elements, - select="name CA", + select="name CA and resnum 1:3", pairwise_align=True, weights='mass', n_jobs=1) @@ -167,16 +167,17 @@ def test_rmsd_matrix_with_superimposition_custom_weights(self, ens1): conf_dist_matrix_custom = encore.confdistmatrix.conformational_distance_matrix( ens1, encore.confdistmatrix.set_rmsd_matrix_elements, - select="name CA", + select="name CA and resnum 1:3", pairwise_align=True, - weights=(ens1.select_atoms('name CA').masses, ens1.select_atoms('name CA').masses), + weights=(ens1.select_atoms("name CA and resnum 1:3").masses, + ens1.select_atoms("name CA and resnum 1:3").masses), n_jobs=1) for i in range(conf_dist_matrix_custom.size): assert_allclose(conf_dist_matrix_custom[0, i], conf_dist_matrix[0, i], rtol=0, atol=1.5e-7) def test_rmsd_matrix_without_superimposition(self, ens1): - selection_string = "name CA" + selection_string = "name CA and resnum 1:3" selection = ens1.select_atoms(selection_string) reference_rmsd = [] coordinates = ens1.trajectory.timeseries(selection, order='fac') diff --git a/testsuite/MDAnalysisTests/parallelism/test_multiprocessing.py b/testsuite/MDAnalysisTests/parallelism/test_multiprocessing.py index 6b29aec6a5..31f5825f93 100644 --- a/testsuite/MDAnalysisTests/parallelism/test_multiprocessing.py +++ b/testsuite/MDAnalysisTests/parallelism/test_multiprocessing.py @@ -81,8 +81,8 @@ ), (NCDF,), (np.arange(150).reshape(5, 10, 3).astype(np.float64),), - (GRO, [GRO, GRO, GRO, GRO, GRO]), - (PDB, [PDB, PDB, PDB, PDB, PDB]), + (GRO, [GRO, GRO]), + (PDB, [PDB, PDB]), (GRO, [XTC, XTC]), (TRC_PDB_VAC, TRC_TRAJ1_VAC), (TRC_PDB_VAC, [TRC_TRAJ1_VAC, TRC_TRAJ2_VAC]), @@ -121,11 +121,11 @@ def test_multiprocess_COG(u): ag = u.atoms[2:5] ref = np.array([cog(u, ag, i) - for i in range(3)]) + for i in range(2)]) p = multiprocessing.Pool(2) res = np.array([p.apply(cog, args=(u, ag, i)) - for i in range(3)]) + for i in range(2)]) p.close() assert_equal(ref, res) @@ -198,9 +198,9 @@ def test_creating_multiple_universe_without_offset(temp_xtc, ncopies=3): ('memory', np.arange(60).reshape(2, 10, 3).astype(np.float64), dict()), ('TRC', TRC_TRAJ1_VAC, dict()), ('CHAIN', [TRC_TRAJ1_VAC, TRC_TRAJ2_VAC], dict()), - ('CHAIN', [GRO, GRO, GRO], dict()), - ('CHAIN', [PDB, PDB, PDB], dict()), - ('CHAIN', [XTC, XTC, XTC], dict()), + ('CHAIN', [GRO, GRO], dict()), + ('CHAIN', [PDB, PDB], dict()), + ('CHAIN', [XTC, XTC], dict()), ]) def ref_reader(request): fmt_name, filename, extras = request.param