def test_fleur_eos_wc_init(self):
"""
Test the interface of the eos workchain
"""
from aiida_fleur.workflows.eos import FleurEosWorkChain
builder = FleurEosWorkChain.get_builder()
s = load_node(5955) #W
#s = load_node(5898) #Be2W
s = load_node(120) # Si
f = s.get_formula()
#print s.get_formula()
parameters = load_node(139)
parameters = load_node(121) # Si
wf_para = Dict(
dict={
'fleur_runmax': 4,
'points': 7,
'step': 0.002,
'guess': 1.00,
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 12
},
'walltime_sec': 60 * 60,
'queue_name': 'th123_node'
})
print(('structure = {}'.format(f)))
print('wf-para =') #.format(wf_para.get_dict()))
pprint(wf_para.get_dict())
print('parameterdata = ') #{}".format(parameters.get_dict()))
pprint(parameters.get_dict())
res = FleurEosWorkChain.run(wf_parameters=wf_para, structure=s, calc_parameters=parameters, inpgen=code,
fleur=code2) #, settings=settings)#
def test_fleur_eos_structure_Si(self, run_with_cache, fleur_local_code,
inpgen_local_code, generate_structure2,
clear_spec):
"""
full example using scf workflow with just a fleurinp data as input.
Several fleur runs needed till convergence
"""
from aiida.orm import Code, load_node, Dict, StructureData
options = {
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
},
'max_wallclock_seconds': 10 * 60,
'withmpi': False,
'custom_scheduler_commands': ''
}
wf_param = {'points': 7, 'step': 0.002, 'guess': 1.00}
calc_parameters = {
'atom': {
'element': 'Si',
'rmt': 2.1,
'jri': 981,
'lmax': 8,
'lnonsph': 6
},
'comp': {
'kmax': 3.4
},
'kpt': {
'div1': 10,
'div2': 10,
'div3': 10,
'tkb': 0.0005
}
}
# Fe fcc structure
bohr_a_0 = 0.52917721092 # A
a = 3.4100000000 * 2**(0.5)
cell = [[a, 0, 0], [0, a, 0], [0, 0, a]]
structure = StructureData(cell=cell)
structure.append_atom(position=(0., 0., 0.), symbols='Fe', name='Fe1')
structure.append_atom(position=(0.5 * a, 0.5 * a, 0.0 * a),
symbols='Fe',
name='Fe2')
structure.append_atom(position=(0.5 * a, 0.0 * a, 0.5 * a),
symbols='Fe',
name='Fe31')
structure.append_atom(position=(0.0 * a, 0.5 * a, 0.5 * a),
symbols='Fe',
name='Fe43')
calc_parameters = {
'comp': {
'kmax': 3.4,
},
'atom': {
'element': 'Fe',
'bmu': 2.5,
'rmt': 2.15
},
'kpt': {
'div1': 4,
'div2': 4,
'div3': 4
}
}
wf_para_scf = {
'fleur_runmax': 2,
'itmax_per_run': 120,
'density_converged': 0.2,
'serial': True,
'mode': 'density'
}
FleurCode = fleur_local_code
InpgenCode = inpgen_local_code
# create process builder to set parameters
builder = FleurEosWorkChain.get_builder()
builder.metadata.description = 'Simple Fleur FleurEosWorkChain test for Si bulk'
builder.metadata.label = 'FleurEosWorkChain_test_Si_bulk'
builder.structure = structure.store() #generate_structure2().store()
builder.wf_parameters = Dict(dict=wf_param).store()
builder.scf = {
'fleur': FleurCode,
'inpgen': InpgenCode,
'options': Dict(dict=options).store(),
'wf_parameters': Dict(dict=wf_para_scf).store(),
'calc_parameters': Dict(dict=calc_parameters).store()
}
print(builder)
# now run calculation
out, node = run_with_cache(builder)
print(out)
print(node)
outpara = out.get('output_eos_wc_para', None)
assert outpara is not None
outpara = outpara.get_dict()
print(outpara)
outstruc = out.get('output_eos_wc_structure', None)
assert outstruc is not None
assert node.is_finished_ok
# check output
#distance, bulk modulus, optimal structure, opt scaling
assert abs(outpara.get('scaling_gs') - 0.99268546558578) < 10**14
assert outpara.get('warnings') == [
'Groundstate volume was not in the scaling range.'
]
assert outpara.get('info') == [
'Consider rerunning around point 0.9926854655857787'
]
def test_fleur_eos_validation_wrong_inputs(self, run_with_cache,
mock_code_factory,
generate_structure2):
"""
Test the validation behavior of FleurEosWorkChain if wrong input is provided it should throw
an exitcode and not start a Fleur run or crash
"""
from aiida.orm import Dict
# prepare input nodes and dicts
options = {
'resources': {
'num_machines': 1,
'num_mpiprocs_per_machine': 1
},
'max_wallclock_seconds': 5 * 60,
'withmpi': False,
'custom_scheduler_commands': ''
}
options = Dict(dict=options).store()
FleurCode = mock_code_factory(
label='fleur',
data_dir_abspath=os.path.join(
os.path.dirname(os.path.abspath(__file__)), 'calc_data_dir/'),
entry_point=CALC_ENTRY_POINT,
ignore_files=[
'cdnc', 'out', 'FleurInputSchema.xsd', 'cdn.hdf', 'usage.json',
'cdn??'
])
InpgenCode = mock_code_factory(
label='inpgen',
data_dir_abspath=os.path.join(
os.path.dirname(os.path.abspath(__file__)), 'calc_data_dir/'),
entry_point=CALC2_ENTRY_POINT,
ignore_files=['_aiidasubmit.sh', 'FleurInputSchema.xsd'])
wf_parameters = Dict(dict={
'points': 9,
'step': 0.002,
'guess': 1.00,
'wrong_key': None
})
wf_parameters.store()
structure = generate_structure2()
structure.store()
################
# Create builders
# interface of exposed scf is tested elsewhere
# 1. create builder with wrong wf parameters
builder_additionalkeys = FleurEosWorkChain.get_builder()
builder_additionalkeys.structure = structure
builder_additionalkeys.wf_parameters = wf_parameters
builder_additionalkeys.scf.fleur = FleurCode
builder_additionalkeys.scf.inpgen = InpgenCode
###################
# now run the builders all should fail early with exit codes
# 1. structure and fleurinp given
out, node = run_get_node(builder_additionalkeys)
assert out == {}
assert node.is_finished
assert not node.is_finished_ok
assert node.exit_status == 230