Added the program name and compilation host.

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")
 

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)