Some updates related to python3 transition.

README.md

@@ -66,10 +66,12 @@ folder *cp2k/test/unittests*. Here is an example of the call syntax:
 To install this standalone version, you need to clone the repositories
 "python-common", "nomad-meta-info", and "parser-cp2k" into the same folder.
 Then install the python-common according to the instructions found in the
-README. After that, you can install this package by running:
+README. After that, you can install this package by running(if using python3,
+use the python3 executable):
 
 ```sh
 python setup.py develop --user
+#python3 setup.py develop --user
 ```
 
 # Tools and Methods

parser/parser-cp2k/cp2kparser/setup_paths.py

@@ -12,6 +12,6 @@ parserDir = os.path.normpath(os.path.join(baseDir, "../../parser-cp2k"))
 # Using sys.path.insert(1, ...) instead of sys.path.insert(0, ...) based on
 # this discusssion:
 # http://stackoverflow.com/questions/10095037/why-use-sys-path-appendpath-instead-of-sys-path-insert1-path
-if not commonDir in sys.path:
+if commonDir not in sys.path:
     sys.path.insert(1, commonDir)
     sys.path.insert(1, parserDir)

test/unittests/cp2k_2.6.2/run_tests.py

@@ -1030,21 +1030,21 @@ if __name__ == '__main__':
     logger.setLevel(logging.ERROR)
 
     suites = []
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
-    # 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(TestMD))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
-    # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
+    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(TestMD))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
     alltests = unittest.TestSuite(suites)
     unittest.TextTestRunner(verbosity=0).run(alltests)