Esempio n. 1
0
    def test_run_jobs(self):
        """Test that run_jobs() works properly."""
        qm = QMCalculator(software='mopac',
                          method='pm3',
                          fileStore=self.fileStore,
                          onlyCyclics=True,
                          maxRadicalNumber=0,
                          )
        output_directory = os.path.join(qm.settings.fileStore, '..', '..')
        qm.set_default_output_directory(output_directory)

        spc1 = Species().from_smiles('c1ccccc1')
        spc2 = Species().from_smiles('CC1C=CC=CC=1')
        spc_list = [spc1, spc2]

        qm.run_jobs(spc_list, procnum=1)