diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py index 90573bfd44..2fb8ba7828 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CroppedTrajectory.py @@ -27,6 +27,8 @@ class CroppedTrajectory(IJob): Crop a trajectory in terms of the contents of the simulation box (selected atoms or molecules) and the trajectory length. """ + enabled = False + label = "Cropped Trajectory" category = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py index f76fd2cb22..24ac962a61 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py @@ -49,6 +49,8 @@ class CurrentCorrelationFunction(IJob): in space and time)' """ + enabled = False + label = "Current Correlation Function" category = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py index 3754af17f9..20287f29a9 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DipoleAutoCorrelationFunction.py @@ -25,6 +25,8 @@ class DipoleAutoCorrelationFunction(IJob): """ """ + enabled = False + label = "Dipole AutoCorrelation Function" category = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py index 88a4ac68b1..a0d95ba5c7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/GlobalMotionFilteredTrajectory.py @@ -47,6 +47,8 @@ class GlobalMotionFilteredTrajectory(IJob): In the global motion filtered trajectory, the universe is made infinite and all the configurations contiguous. """ + enabled = False + label = "Global Motion Filtered Trajectory" category = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py index 2e429d3fd8..c773cb9ca5 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py @@ -56,6 +56,8 @@ class McStasVirtualInstrument(IJob): instrument resolution, self-shielding and multiple scattering. """ + enabled = False + label = "McStas Virtual Instrument" category = ( diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py index 7579f75f23..376dc1df60 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/RigidBodyTrajectory.py @@ -46,6 +46,8 @@ class RigidBodyTrajectory(IJob): doi: 10.1080/08927029108022453. """ + enabled = False + label = "Rigid Body Trajectory" category = ( diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index 4881951037..db875f0007 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -32,7 +32,7 @@ def qvector_spherical_lattice(trajectory): ) -@pytest.fixture(scope="function") +@pytest.fixture(scope="module") def dcsf(): temp_name = tempfile.mktemp() parameters = {} @@ -45,7 +45,7 @@ def dcsf(): "SphericalLatticeQVectors", {"seed": 0, "shells": (5.0, 36, 10.0), "n_vectors": 10, "width": 9.0}, ) - parameters["running_mode"] = ("monoprocessor",) + parameters["running_mode"] = ("single-core",) parameters["trajectory"] = short_traj parameters["weights"] = "b_coherent" dcsf = IJob.create("DynamicCoherentStructureFactor") @@ -54,7 +54,7 @@ def dcsf(): os.remove(temp_name + ".mda") -@pytest.fixture(scope="function") +@pytest.fixture(scope="module") def disf(): temp_name = tempfile.mktemp() parameters = {} @@ -67,7 +67,7 @@ def disf(): "SphericalLatticeQVectors", {"seed": 0, "shells": (5.0, 36, 10.0), "n_vectors": 10, "width": 9.0}, ) - parameters["running_mode"] = ("monoprocessor",) + parameters["running_mode"] = ("single-core",) parameters["trajectory"] = short_traj parameters["weights"] = "b_incoherent2" disf = IJob.create("DynamicIncoherentStructureFactor") @@ -151,21 +151,16 @@ def test_gdisf(trajectory): os.remove(temp_name + ".mda") -@pytest.mark.xfail(reason="see docstring") def test_ndtsf(disf, dcsf, qvector_spherical_lattice): - """A known problem that will have to be fixed.""" temp_name = tempfile.mktemp() parameters = {} parameters["atom_selection"] = None parameters["atom_transmutation"] = None - parameters["frames"] = (0, 10, 1) parameters["disf_input_file"] = disf parameters["dcsf_input_file"] = dcsf - parameters["q_vectors"] = qvector_spherical_lattice - parameters["running_mode"] = ("monoprocessor",) + parameters["running_mode"] = ("single-core",) parameters["trajectory"] = short_traj parameters["output_files"] = (temp_name, ("MDAFormat",)) - parameters["weights"] = "b_incoherent2" ndtsf = IJob.create("NeutronDynamicTotalStructureFactor") ndtsf.run(parameters, status=True) assert path.exists(temp_name + ".mda") @@ -173,13 +168,12 @@ def test_ndtsf(disf, dcsf, qvector_spherical_lattice): os.remove(temp_name + ".mda") -@pytest.mark.xfail(reason="see docstring") def test_ssfsf(disf): """Also fails at the moment. Must be fixed soon""" temp_name = tempfile.mktemp() parameters = {} parameters["sample_inc"] = disf - parameters["running_mode"] = ("monoprocessor",) + parameters["running_mode"] = ("single-core",) parameters["instrument_resolution"] = ("Ideal", {}) parameters["output_files"] = (temp_name, ("MDAFormat",)) ndtsf = IJob.create("StructureFactorFromScatteringFunction") @@ -203,7 +197,7 @@ def test_ccf(qvector_spherical_lattice): parameters["interpolation_mode"] = "automatic" parameters["output_files"] = (temp_name, ("MDAFormat",)) parameters["q_vectors"] = qvector_spherical_lattice - parameters["running_mode"] = ("monoprocessor",) + parameters["running_mode"] = ("single-core",) parameters["trajectory"] = short_traj parameters["weights"] = "b_coherent" ndtsf = IJob.create("CurrentCorrelationFunction")