Fixed issue in trying to form path to nonexisting cubefile.

parser/parser-cp2k/cp2kparser/versions/cp2k262/commonparser.py

@@ -566,9 +566,11 @@ class CP2KCommonParser(CommonParser):
         # Cell dependent basis mapping
         self.cache_service.addValue("mapping_section_basis_set_cell_dependent")
 
-        # If a cube file was found, open it and store values.
+        # If a cube file was found, get the filepath. Currently no information
+        # is read from this file because there is no suitable metainfo for it.
         filename = self.cache_service["electron_density_filename"]
-        absolute_filepath = self.parser_context.file_service.get_absolute_path_to_file(filename)
+        if filename is not None:
+            self.parser_context.file_service.get_absolute_path_to_file(filename)
 
         backend.closeSection("section_basis_set", scc_basis_id)
 

regtests/regtests.py

@@ -1330,14 +1330,7 @@ class TestCubeFiles(unittest.TestCase):
     """Tests that different methods are recognized correctly.
     """
     def test_electron_density(self):
-        results = get_result("cube/single_point_default_name")
-
-
-class TestMD(unittest.TestCase):
-    """Tests that different methods are recognized correctly.
-    """
-    def test_md(self):
-        results = get_result("../../test/examples/md")
+        get_result("cube/single_point_default_name")
 
 
 if __name__ == '__main__':
@@ -1349,30 +1342,29 @@ if __name__ == '__main__':
 
     for VERSION in VERSIONS:
         suites = []
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestUnknownInput))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeometryInfo))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestRestart))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestVDWMethod))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
-        # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestCubeFiles))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestUnknownInput))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeometryInfo))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestRestart))
         suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDPrintSettings))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestVDWMethod))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
+        suites.append(unittest.TestLoader().loadTestsFromTestCase(TestCubeFiles))
 
         alltests = unittest.TestSuite(suites)
         result = unittest.TextTestRunner(verbosity=0).run(alltests)