def get_conv_res_test(spec_data, structure): """ return test sets for the tests in test relative to the convergence results """ tests_conv = {} tests_prep_conv = {} tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).tests tests_prep.update(GWDFTDiagVaspInputSet(structure, spec_data).tests) tests = GWG0W0VaspInputSet(structure, spec_data).tests conv_res = is_converged(spec_data, structure, return_values=True) for test in conv_res.keys(): if test in tests_prep.keys(): rel = tests_prep[test]['test_range'][1] - tests_prep[test][ 'test_range'][0] value = conv_res[test] tests_prep_conv.update({test: tests_prep[test]}) tests_prep_conv[test].update( {'test_range': (value, value + rel)}) elif test in tests.keys(): rel = tests[test]['test_range'][1] - tests[test]['test_range'][ 0] value = conv_res[test] tests_conv.update({test: tests[test]}) tests_conv[test].update({'test_range': (value, value + rel)}) return {'tests': tests_conv, 'tests_prep': tests_prep_conv}
def get_conv_res_test(spec_data, structure): """ return test sets for the tests in test relative to the convergence results """ tests_conv = {} tests_prep_conv = {} tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).tests tests_prep.update(GWDFTDiagVaspInputSet(structure, spec_data).tests) tests = GWG0W0VaspInputSet(structure, spec_data).tests conv_res = is_converged(spec_data, structure, return_values=True) for test in conv_res.keys(): if test in tests_prep.keys(): rel = tests_prep[test]['test_range'][1] - tests_prep[test]['test_range'][0] value = conv_res[test] tests_prep_conv.update({test: tests_prep[test]}) tests_prep_conv[test].update({'test_range': (value, value + rel)}) elif test in tests.keys(): rel = tests[test]['test_range'][1] - tests[test]['test_range'][0] value = conv_res[test] tests_conv.update({test: tests[test]}) tests_conv[test].update({'test_range': (value, value + rel)}) return {'tests': tests_conv, 'tests_prep': tests_prep_conv}
def excecute_flow(self, structure, spec_data): """ excecute spec prepare input/jobfiles or submit to fw for a given structure for vasp the different jobs are created into a flow todo this should actually create and excecute a VaspGWWorkFlow(GWWorkflow) """ ### general part for the base class grid = 0 all_done = False converged = is_converged(False, structure) try: grid = read_grid_from_file(s_name(structure)+".full_res")['grid'] all_done = read_grid_from_file(s_name(structure)+".full_res")['all_done'] except (IOError, OSError): pass if all_done: print('| all is done for this material') return ### specific part if spec_data['mode'] == 'fw': fw_work_flow = VaspGWFWWorkFlow() else: fw_work_flow = [] if spec_data['test'] or spec_data['converge']: if spec_data['test']: tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).tests tests_prep.update(GWDFTDiagVaspInputSet(structure, spec_data).tests) elif spec_data['converge'] and converged: tests_prep = self.get_conv_res_test(spec_data, structure)['tests_prep'] else: tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).convs tests_prep.update(GWDFTDiagVaspInputSet(structure, spec_data).convs) if grid > 0: tests_prep = expand(tests=tests_prep, level=grid) print(tests_prep) for test_prep in tests_prep: print('setting up test for: ' + test_prep) for value_prep in tests_prep[test_prep]['test_range']: print("**" + str(value_prep) + "**") option = {'test_prep': test_prep, 'value_prep': value_prep} self.create_job(spec_data, structure, 'prep', fw_work_flow, converged, option) for job in spec_data['jobs'][1:]: if job == 'G0W0': if spec_data['test']: tests = GWG0W0VaspInputSet(structure, spec_data).tests elif spec_data['converge'] and converged: tests = self.get_conv_res_test(spec_data, structure)['tests'] else: tests = GWG0W0VaspInputSet(structure, spec_data).convs if grid > 0: tests = expand(tests=tests, level=grid) print(tests) if job in ['GW0', 'scGW0']: input_set = GWG0W0VaspInputSet(structure, spec_data) input_set.gw0_on() if spec_data['test']: tests = input_set.tests else: tests = input_set.tests for test in tests: print(' setting up test for: ' + test) for value in tests[test]['test_range']: print(" **" + str(value) + "**") option.update({'test': test, 'value': value}) self.create_job(spec_data, structure, job, fw_work_flow, converged, option)
def excecute_flow(self, structure, spec_data): """ excecute spec prepare input/jobfiles or submit to fw for a given structure for vasp the different jobs are created into a flow todo this should actually create and excecute a VaspGWWorkFlow(GWWorkflow) """ ### general part for the base class grid = 0 all_done = False converged = is_converged(False, structure) try: grid = read_grid_from_file(s_name(structure) + ".full_res")['grid'] all_done = read_grid_from_file(s_name(structure) + ".full_res")['all_done'] except (IOError, OSError): pass if all_done: print('| all is done for this material') return ### specific part if spec_data['mode'] == 'fw': fw_work_flow = VaspGWFWWorkFlow() else: fw_work_flow = [] if spec_data['test'] or spec_data['converge']: if spec_data['test']: tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).tests tests_prep.update( GWDFTDiagVaspInputSet(structure, spec_data).tests) elif spec_data['converge'] and converged: tests_prep = self.get_conv_res_test(spec_data, structure)['tests_prep'] else: tests_prep = GWscDFTPrepVaspInputSet(structure, spec_data).convs tests_prep.update( GWDFTDiagVaspInputSet(structure, spec_data).convs) if grid > 0: tests_prep = expand(tests=tests_prep, level=grid) print(tests_prep) for test_prep in tests_prep: print('setting up test for: ' + test_prep) for value_prep in tests_prep[test_prep]['test_range']: print("**" + str(value_prep) + "**") option = {'test_prep': test_prep, 'value_prep': value_prep} self.create_job(spec_data, structure, 'prep', fw_work_flow, converged, option) for job in spec_data['jobs'][1:]: if job == 'G0W0': if spec_data['test']: tests = GWG0W0VaspInputSet( structure, spec_data).tests elif spec_data['converge'] and converged: tests = self.get_conv_res_test( spec_data, structure)['tests'] else: tests = GWG0W0VaspInputSet( structure, spec_data).convs if grid > 0: tests = expand(tests=tests, level=grid) print(tests) if job in ['GW0', 'scGW0']: input_set = GWG0W0VaspInputSet( structure, spec_data) input_set.gw0_on() if spec_data['test']: tests = input_set.tests else: tests = input_set.tests for test in tests: print(' setting up test for: ' + test) for value in tests[test]['test_range']: print(" **" + str(value) + "**") option.update({'test': test, 'value': value}) self.create_job(spec_data, structure, job, fw_work_flow, converged, option)