fixed NDTSF so that it closes files when the calculation finishes

ISISNeutronMuon · Oct 7, 2024 · 33e49ae · 33e49ae
1 parent 568e26f
commit 33e49ae
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Showing 2 changed files with 45 additions and 43 deletions.
diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py
@@ -459,4 +459,6 @@ def finalize(self):
             self,
         )
         self.configuration["trajectory"]["instance"].close()
+        self.configuration["disf_input_file"]["instance"].close()
+        self.configuration["dcsf_input_file"]["instance"].close()
         super().finalize()
diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py
@@ -75,49 +75,6 @@ def disf():
     os.remove(temp_name + ".mda")
 
 
-def test_ndtsf(disf, dcsf, qvector_spherical_lattice):
-    temp_name = tempfile.mktemp()
-    parameters = {}
-    parameters["atom_selection"] = None
-    parameters["atom_transmutation"] = None
-    parameters["disf_input_file"] = disf
-    parameters["dcsf_input_file"] = dcsf
-    parameters["running_mode"] = ("single-core",)
-    parameters["trajectory"] = short_traj
-    parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    ndtsf = IJob.create("NeutronDynamicTotalStructureFactor")
-    ndtsf.run(parameters, status=True)
-    assert path.exists(temp_name + ".mda")
-    assert path.isfile(temp_name + ".mda")
-    os.remove(temp_name + ".mda")
-    assert path.exists(temp_name + "_text.tar")
-    assert path.isfile(temp_name + "_text.tar")
-    os.remove(temp_name + "_text.tar")
-    assert path.exists(temp_name + ".log")
-    assert path.isfile(temp_name + ".log")
-    os.remove(temp_name + ".log")
-
-
-def test_ssfsf(disf):
-    temp_name = tempfile.mktemp()
-    parameters = {}
-    parameters["sample_inc"] = disf
-    parameters["running_mode"] = ("single-core",)
-    parameters["instrument_resolution"] = ("Ideal", {})
-    parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    ndtsf = IJob.create("StructureFactorFromScatteringFunction")
-    ndtsf.run(parameters, status=True)
-    assert path.exists(temp_name + ".mda")
-    assert path.isfile(temp_name + ".mda")
-    os.remove(temp_name + ".mda")
-    assert path.exists(temp_name + "_text.tar")
-    assert path.isfile(temp_name + "_text.tar")
-    os.remove(temp_name + "_text.tar")
-    assert path.exists(temp_name + ".log")
-    assert path.isfile(temp_name + ".log")
-    os.remove(temp_name + ".log")
-
-
 def test_dcsf(trajectory, qvector_spherical_lattice):
     temp_name = tempfile.mktemp()
     parameters = {}
@@ -234,3 +191,46 @@ def test_gdisf(trajectory):
     assert path.exists(temp_name + ".log")
     assert path.isfile(temp_name + ".log")
     os.remove(temp_name + ".log")
+
+
+def test_ndtsf(disf, dcsf, qvector_spherical_lattice):
+    temp_name = tempfile.mktemp()
+    parameters = {}
+    parameters["atom_selection"] = None
+    parameters["atom_transmutation"] = None
+    parameters["disf_input_file"] = disf
+    parameters["dcsf_input_file"] = dcsf
+    parameters["running_mode"] = ("single-core",)
+    parameters["trajectory"] = short_traj
+    parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
+    ndtsf = IJob.create("NeutronDynamicTotalStructureFactor")
+    ndtsf.run(parameters, status=True)
+    assert path.exists(temp_name + ".mda")
+    assert path.isfile(temp_name + ".mda")
+    os.remove(temp_name + ".mda")
+    assert path.exists(temp_name + "_text.tar")
+    assert path.isfile(temp_name + "_text.tar")
+    os.remove(temp_name + "_text.tar")
+    assert path.exists(temp_name + ".log")
+    assert path.isfile(temp_name + ".log")
+    os.remove(temp_name + ".log")
+
+
+def test_ssfsf(disf):
+    temp_name = tempfile.mktemp()
+    parameters = {}
+    parameters["sample_inc"] = disf
+    parameters["running_mode"] = ("single-core",)
+    parameters["instrument_resolution"] = ("Ideal", {})
+    parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
+    ndtsf = IJob.create("StructureFactorFromScatteringFunction")
+    ndtsf.run(parameters, status=True)
+    assert path.exists(temp_name + ".mda")
+    assert path.isfile(temp_name + ".mda")
+    os.remove(temp_name + ".mda")
+    assert path.exists(temp_name + "_text.tar")
+    assert path.isfile(temp_name + "_text.tar")
+    os.remove(temp_name + "_text.tar")
+    assert path.exists(temp_name + ".log")
+    assert path.isfile(temp_name + ".log")
+    os.remove(temp_name + ".log")