087b6c16c2e6f155825c585fa1c48abca575e095,arkane/ess/orcaTest.py,OrcaTest,test_energy_from_orca_log,#OrcaTest#,70

Before Change


        self.assertAlmostEqual(log.load_energy(), -200656222.56292167, delta=1e-3)
        log = OrcaLog(os.path.join(os.path.dirname(__file__), "data", "Orca_TS_test.log"))
        self.assertAlmostEqual(log.load_energy(), -88913623.10592663, delta=1e-3)
        log = OrcaLog(os.path.join(os.path.dirname(__file__), "data", "Orca_dlpno_test.log"))
        self.assertAlmostEqual(log.load_energy(), -1816470909.1153, delta=1e-3)

    def test_load_zero_point_energy_from_orca_log(self):

After Change


        self.assertAlmostEqual(log.load_energy(), -200656222.56292167, delta=1e-3)
        log = OrcaLog(os.path.join(self.data_path, "Orca_TS_test.log"))
        self.assertAlmostEqual(log.load_energy(), -88913623.10592663, delta=1e-3)
        log = OrcaLog(os.path.join(self.data_path, "Orca_dlpno_test.log"))
        self.assertAlmostEqual(log.load_energy(), -1816470909.1153, delta=1e-3)

    def test_load_zero_point_energy_from_orca_log(self):
Italian Trulli
In pattern: SUPERPATTERN

Frequency: 3

Non-data size: 2

Instances


Project Name: ReactionMechanismGenerator/RMG-Py
Commit Name: 087b6c16c2e6f155825c585fa1c48abca575e095
Time: 2019-11-26
Author: alongd@mit.edu
File Name: arkane/ess/orcaTest.py
Class Name: OrcaTest
Method Name: test_energy_from_orca_log


Project Name: jonas-koehler/s2cnn
Commit Name: c65c6da8de768c9e896a51f1e79cfa1b537ad5fd
Time: 2018-03-23
Author: geiger.mario@gmail.com
File Name: setup.py
Class Name:
Method Name:


Project Name: coala/coala-bears
Commit Name: 9aa4335fbba91b68206141b627712625bae8e4b3
Time: 2016-04-27
Author: abdealikothari@gmail.com
File Name: tests/java/CheckstyleBearTest.py
Class Name: CheckstyleBearTest
Method Name: setUp