diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py index fe3714009164148663297d974877ddacf7765ebd..16a9fcc654606768d5f619d260a2207c7d9a7f60 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py @@ -40,7 +40,7 @@ class CommonMatcher(object): 'x_cp2k_atoms': CachingLevel.ForwardAndCache, 'section_XC_functionals': CachingLevel.ForwardAndCache, 'self_interaction_correction_method': CachingLevel.Cache, - 'x_cp2k_section_programinformation': CachingLevel.ForwardAndCache, + 'x_cp2k_section_program_information': CachingLevel.ForwardAndCache, 'x_cp2k_section_quickstep_settings': CachingLevel.ForwardAndCache, 'x_cp2k_section_atomic_kind': CachingLevel.ForwardAndCache, 'x_cp2k_section_kind_basis_set': CachingLevel.ForwardAndCache, @@ -92,15 +92,15 @@ class CommonMatcher(object): ] ), SM( " CP2K\| version string:", - sections=['x_cp2k_section_programinformation'], + sections=['x_cp2k_section_program_information'], forwardMatch=True, subMatchers=[ SM( " CP2K\| version string:\s+(?P<program_version>{})".format(self.regex_eol)), SM( " CP2K\| source code revision number:\s+svn:(?P<x_cp2k_svn_revision>\d+)"), - SM( " CP2K\| is freely available from{}".format(self.regex_word)), - SM( " CP2K\| Program compiled at{}".format(self.regex_word)), - SM( " CP2K\| Program compiled on{}".format(self.regex_word)), - SM( " CP2K\| Program compiled for{}".format(self.regex_word)), + SM( " CP2K\| is freely available from{}".format(self.regex_eol)), + SM( " CP2K\| Program compiled at\s+(?P<x_cp2k_program_compilation_datetime>{})".format(self.regex_eol)), + SM( " CP2K\| Program compiled on\s+(?P<program_compilation_host>{})".format(self.regex_eol)), + SM( " CP2K\| Program compiled for{}".format(self.regex_eol)), SM( " CP2K\| Input file name\s+(?P<x_cp2k_input_filename>{})".format(self.regex_eol)), ] ), @@ -346,6 +346,9 @@ class CommonMatcher(object): except: pass + def onClose_section_run(self, backend, gIndex, section): + backend.addValue("program_name", "CP2K") + def onClose_x_cp2k_section_quickstep_settings(self, backend, gIndex, section): backend.addValue("program_basis_set_type", "gaussian") backend.addValue("electronic_structure_method", self.test_electronic_structure_method) @@ -383,7 +386,7 @@ class CommonMatcher(object): backend.closeSection("section_basis_set_atom_centered", basisID) backend.closeSection("section_method_atom_kind", kindID) - def onClose_x_cp2k_section_programinformation(self, backend, gIndex, section): + def onClose_x_cp2k_section_program_information(self, backend, gIndex, section): input_file = section.get_latest_value("x_cp2k_input_filename") self.file_service.set_file_id(input_file, "input") diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py index 3e6c1032922bbe28e4ab6d09911d41bc8e6c6095..870135bd76f19f2b19da7e6027e1b532fd9933e2 100644 --- a/test/unittests/cp2k_2.6.2/run_tests.py +++ b/test/unittests/cp2k_2.6.2/run_tests.py @@ -281,6 +281,14 @@ class TestEnergyForce(unittest.TestCase): expected_result = convert_unit(np.array(-32.2320848878), "hartree") self.assertTrue(np.array_equal(result[0], expected_result)) + def test_program_name(self): + result = self.results["program_name"] + self.assertEqual(result, "CP2K") + + def test_program_compilation_host(self): + result = self.results["program_compilation_host"] + self.assertEqual(result, "lenovo700") + def test_scf_max_iteration(self): result = self.results["scf_max_iteration"] self.assertEqual(result, 300) @@ -1024,19 +1032,19 @@ if __name__ == '__main__': suites = [] # 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(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)) alltests = unittest.TestSuite(suites) unittest.TextTestRunner(verbosity=0).run(alltests)