From b1ef5b113e26a9ccb1fe8e45f9cfcf9c9c6a740e Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Mon, 20 Jun 2016 16:37:31 +0300
Subject: [PATCH] Added the program name and compilation host.
---
.../versions/cp2k262/commonmatcher.py | 17 +++++----
test/unittests/cp2k_2.6.2/run_tests.py | 36 +++++++++++--------
2 files changed, 32 insertions(+), 21 deletions(-)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index fe37140..16a9fcc 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 3e6c103..870135b 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)
--
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