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,
