def test_is_code_interface(): from aiida.orm import Code, load_node from aiida_fleur.tools.common_fleur_wf import is_code from aiida.common.exceptions import NotExistent with pytest.raises(NotExistent): is_code(Code)
def test_is_code_interface(fixture_code): """Test if is_code interface can take all inputs types without failure""" from aiida_fleur.tools.common_fleur_wf import is_code assert is_code('random_string') is None assert is_code('fleur.inpGUT') is None assert is_code(99999) is None code = fixture_code('fleur.inpgen') code.store() assert is_code(code.uuid) assert is_code(code.pk) assert is_code('@'.join([code.label, code.get_computer_name()])) assert is_code(code)
inputs['wf_parameters'] = default['wf_parameters'] if args.fleurinp is not None: inputs['fleurinp'] = load_node(args.fleurinp) else: inputs['fleurinp'] = default['fleurinp'] if args.remote_data is not None: inputs['remote_data'] = load_node(args.remote_data) if args.options is not None: inputs['options'] = load_node(args.options) else: inputs['options'] = default['options'] fleur_code = is_code(args.fleur) inputs['fleur'] = test_and_get_codenode(fleur_code, expected_code_type='fleur.fleur') submit_wc = False if args.submit is not None: submit_wc = submit pprint(inputs) print('##################### TEST FleurBandWorkChain #####################') if submit_wc: res = submit(FleurBandWorkChain, **inputs) print( '##################### Submited FleurBandWorkChain #####################' )
wf_para_scf = Dict(dict=wf_para_scf) options_scf = Dict( dict={ 'resources': { 'num_machines': 1, 'num_mpiprocs_per_machine': 2 }, 'queue_name': '', 'custom_scheduler_commands': '', 'max_wallclock_seconds': 60 * 60 }) #### fleur_code = is_code(args.fleur) fleur_inp = test_and_get_codenode(fleur_code, expected_code_type='fleur.fleur') inpgen_code = is_code(args.inpgen) inpgen_inp = test_and_get_codenode(inpgen_code, expected_code_type='fleur.inpgen') inputs = { 'scf': { 'wf_parameters': wf_para_scf, 'structure': structure, 'calc_parameters': parameters, 'options': options_scf, 'inpgen': inpgen_inp, 'fleur': fleur_inp }, 'wf_parameters': wf_para,
__copyright__ = (u"Copyright (c), 2016, Forschungszentrum Jülich GmbH, " "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __version__ = "0.27" __contributors__ = "Jens Broeder" FleurProcess = FleurCalculation.process() InpgenProcess = FleurinputgenCalculation.process() # difference between local and remote codes? codename = 'fleur_iff@local_iff' codepk = 1 codeuuid = 'ba86d8f3-fd47-4776-ac75-bad7009dfa67' codeNode = load_node(1) nocode = load_node(2254) print is_code(codeNode) print is_code(codename) print is_code(codepk) #print is_code(codeuuid) print is_code(nocode) #print is_code(Code) # test get_inputs_inpgen remote = load_node(2357) fleurinp = load_node(2351) options = { "max_wallclock_seconds": 360, "resources": {"num_machines": 1}, "custom_scheduler_commands": 'bla', "queue_name": 'th1', #"computer": Computer,