assertRaises and MuAIRSS batch test #48

pymuonsuite/test/test_castep.py

@@ -25,9 +25,9 @@ def test_read(self):
         reader = ReadWriteCastep()
         # test that we do not get any result for trying to read
         # an empty folder:
-        with self.assertRaises(IOError) as e:
+        with self.assertRaises(OSError) as e:
             reader.read(folder, sname)
-            self.assertTrue("no such file or directory" in e)
+        self.assertIn("No such file or directory", str(e.exception))
 
         folder = os.path.join(_TESTDATA_DIR, sname)
         # tests castep file being read:

pymuonsuite/test/test_data/Si2/batch/Si2.cell

@@ -0,0 +1,17 @@
+%block lattice_cart
+2.6954645 2.6954645 0.0
+2.6954645 0.0 2.6954645
+0.0 2.6954645 2.6954645
+%endblock lattice_cart
+
+%block positions_frac
+Si 0.00 0.00 0.00
+Si 0.25 0.25 0.25
+%endblock positions_frac
+
+%block kpoints_list
+  0.25 0.25 0.25 0.25
+  0.5  0.5  0.25 0.75
+%endblock kpoints_list
+
+symmetry_generate

pymuonsuite/test/test_data/Si2/script-uep

@@ -1,5 +1,5 @@
 #!/bin/bash
-target="muon-airss-out-uep/uep/"
+target=$1
 for folder in "$target"*
 do
 	pm-uep-opt $folder/$(basename $folder).yaml

pymuonsuite/test/test_dftb.py

@@ -25,7 +25,7 @@ def test_read(self):
         # an empty folder:
         with self.assertRaises(OSError) as e:
             reader.read(folder)
-            self.assertTrue("no such file or directory" in e)
+        self.assertIn("No geo_end.gen file found in", str(e.exception))
 
         folder = os.path.join(
             folder,

pymuonsuite/test/test_muairss.py

@@ -60,6 +60,57 @@ class TestMuairss(unittest.TestCase):
     def setUp(self):
         _clean_testdata_dir()
 
+    def testBatchUEP(self):
+        try:
+            yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-uep.yaml")
+            cell_file = os.path.join(_TESTDATA_DIR, "batch")
+            input_params = load_input_file(yaml_file, MuAirssSchema)
+
+            # Run Muairss write:
+            sys.argv[1:] = ["-tw", cell_file, yaml_file]
+            os.chdir(_TESTDATA_DIR)
+            run_muairss()
+            # Check all folders contain a yaml file
+            for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/Si2/uep/"):
+                for s in subDirs:
+                    expected_file = os.path.join(
+                        "muon-airss-out-uep/Si2/uep/" + s, s + ".yaml"
+                    )
+                    self.assertTrue(os.path.exists(expected_file))
+                    params = load_input_file(expected_file, UEPOptSchema)
+                    self.assertEqual(params["geom_steps"], input_params["geom_steps"])
+                    self.assertEqual(params["opt_tol"], input_params["geom_force_tol"])
+                    self.assertEqual(params["gw_factor"], input_params["uep_gw_factor"])
+
+            # Run UEP
+            if platform.system() == "Windows":
+                script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1")
+                subprocess.run(["powershell", "-File", os.path.normpath(script_path)])
+            else:
+                subprocess.run(
+                    [
+                        os.path.join(_TESTDATA_DIR, "script-uep"),
+                        "muon-airss-out-uep/Si2/uep/",
+                    ]
+                )
+
+            # Check all folders contain UEP file
+            for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/Si2/uep/"):
+                for s in subDirs:
+                    expected_file = os.path.join(
+                        "muon-airss-out-uep/Si2/uep/" + s, s + ".uep"
+                    )
+                    self.assertTrue(os.path.exists(expected_file))
+
+            sys.argv[1:] = [cell_file, yaml_file]
+            run_muairss()
+
+            self.assertTrue(os.path.exists("Si2_clusters.txt"))
+            self.assertTrue(os.path.exists("Si2_Si2_uep_clusters.dat"))
+        finally:
+            #  Remove all created files and folders
+            _clean_testdata_dir()
+
     def testUEP(self):
         try:
             yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-uep.yaml")
@@ -85,9 +136,14 @@ def testUEP(self):
             # Run UEP
             if platform.system() == "Windows":
                 script_path = os.path.join(_TESTDATA_DIR, "script-uep-windows.ps1")
-                subprocess.call(["powershell", "-File", os.path.normpath(script_path)])
+                subprocess.run(["powershell", "-File", os.path.normpath(script_path)])
             else:
-                subprocess.call(os.path.join(_TESTDATA_DIR, "script-uep"))
+                subprocess.run(
+                    [
+                        os.path.join(_TESTDATA_DIR, "script-uep"),
+                        "muon-airss-out-uep/uep/",
+                    ]
+                )
 
             # Check all folders contain UEP file
             for (rootDir, subDirs, files) in os.walk("muon-airss-out-uep/uep/"):
@@ -225,7 +281,7 @@ def testDFTB(self):
 
             # Run DFTB
             if _RUN_DFTB:
-                subprocess.call(os.path.join(_TESTDATA_DIR, "script-dftb"))
+                subprocess.run(os.path.join(_TESTDATA_DIR, "script-dftb"))
             else:
                 yaml_file = os.path.join(_TESTDATA_DIR, "Si2-muairss-dftb-read.yaml")
 

pymuonsuite/test/test_uep.py

@@ -22,10 +22,10 @@ def test_read(self):
         reader = ReadWriteUEP()
         # test that we do not get any result for trying to read
         # an empty folder:
-        try:
+        with self.assertRaises(OSError) as e:
             reader.read(folder, sname)
-        except Exception as e:
-            print(e)
+        self.assertIn("could not read UEP file in", str(e.exception))
+
         folder = os.path.join(_TESTDATA_DIR, "Si2/uep-result")
         # tests uep file being read, and compares structure to
         # that in the xyz file - these should be equal
@@ -117,11 +117,9 @@ def test_write(self):
             params["charged"] = False
 
             reader = ReadWriteUEP(params=params)
-
-            reader.write(atoms, output_folder)
-
-        except Exception as e:
-            print(e)
+            with self.assertRaises(RuntimeError) as e:
+                reader.write(atoms, output_folder)
+            self.assertIn("Can't use UEP method for neutral system", str(e.exception))
         finally:
             shutil.rmtree("test_save")