From 8f501239f1ec047c5e263beaee356c242dd5b2ac Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Wed, 27 Jul 2016 18:53:55 +0300
Subject: [PATCH] Fixed a bug with unit conversion for velocities.
---
.../versions/cp2k262/inputparser.py | 2 +-
test/unittests/cp2k_2.6.2/run_tests.py | 28 +++++++++----------
2 files changed, 15 insertions(+), 15 deletions(-)
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
index d282357..5174b30 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
@@ -53,7 +53,7 @@ class CP2KInputParser(BasicParser):
"S": "s",
"FS": "fs",
"PS": "ps",
- "AU_T": "(planckConstant/hartree)",
+ "AU_T": "(hbar/hartree)",
"WAVENUMBER_T": None,
}
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 7b47a9f..835d80e 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -856,7 +856,7 @@ class TestMD(unittest.TestCase):
[0.0012002313, -0.0003701042, 0.0002810523],
[0.0002340810, -0.0003388418, 0.0011398583],
]),
- "bohr*(planckConstant/hartree)^-1"
+ "bohr*(hbar/hartree)^-1"
)
expected_end = convert_unit(
np.array([
@@ -867,7 +867,7 @@ class TestMD(unittest.TestCase):
[0.0000307926, 0.0006886719, 0.0008431321],
[0.0007424681, 0.0003614127, 0.0005749089],
]),
- "bohr*(planckConstant/hartree)^-1"
+ "bohr*(hbar/hartree)^-1"
)
self.assertTrue(np.array_equal(result[0,:], expected_start))
@@ -1034,21 +1034,21 @@ 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(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(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(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(TestElectronicStructureMethod))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)
--
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