diff --git a/README.md b/README.md index 0d18cf9cef6d5e359371861c1f52cc03bdda48fe..d127fe935408355e874c68e2b6aa76be89dbdbb1 100644 --- a/README.md +++ b/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 diff --git a/parser/parser-cp2k/cp2kparser/setup_paths.py b/parser/parser-cp2k/cp2kparser/setup_paths.py index 51e83a6360978d9d4115ce4091009c4e512a72f9..e2a5b6d3c348ee8df4daaa5c42c425fa9c4dd7be 100644 --- a/parser/parser-cp2k/cp2kparser/setup_paths.py +++ b/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) diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 5c1c3d69e32f07fffff75ae946d292cacd022864..2cb0d12529c062c8cefdaa01d45b723f067c6a7c 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/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)