def setUp(self): self.kwargs = { "poscar_filename": get_path("CONTCAR.relax1.gz"), "locpot_filename": get_path("LOCPOT.gz"), "outcar_filename": get_path("OUTCAR.relax1.gz"), } self.wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs)
def wf(directory, plot_potential=False): directory = os.path.abspath(directory) wf_analyzer = WorkFunctionAnalyzer.from_files( poscar_filename=os.path.join(directory, "POSCAR"), locpot_filename=os.path.join(directory, "LOCPOT"), outcar_filename=os.path.join(directory, "OUTCAR") ) if plot_potential: wf_analyzer.get_locpot_along_slab_plot().show() pass #TODO Finish this part work_function = wf_analyzer.work_function print("Work function = " + str(work_function) + " eV")
def test_shift(self): wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=-0.25, blength=3.7, **self.kwargs) self.assertEqual("%.f" % (self.wf_analyzer.ave_bulk_p), "%.f" % (wf_analyzer_shift.ave_bulk_p))
def test_attributes(self): wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=0.25, **self.kwargs) self.assertEqual("%.1f" %(self.wf_analyzer.ave_bulk_p), "%.1f" %(wf_analyzer_shift.ave_bulk_p))
def setUp(self): self.kwargs = {"poscar_filename": get_path("CONTCAR.relax1.gz"), "locpot_filename": get_path("LOCPOT.gz"), "outcar_filename": get_path("OUTCAR.relax1.gz")} self.wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs)
def test_plt(self): wf_analyzer = WorkFunctionAnalyzer.from_files(**self.kwargs) plt = wf_analyzer.get_locpot_along_slab_plot() self.assertEqual(type(plt).__name__, "module")
def test_shift(self): wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=-0.25, blength=3.7, **self.kwargs) self.assertAlmostEqual(self.wf_analyzer.ave_bulk_p, wf_analyzer_shift.ave_bulk_p, places=0)
def test_shift(self): wf_analyzer_shift = WorkFunctionAnalyzer.from_files(shift=-0.25, blength=3.7, **self.kwargs) self.assertEqual("%.f" %(self.wf_analyzer.ave_bulk_p), "%.f" %(wf_analyzer_shift.ave_bulk_p))