def test_immigrant_additional(fresh_aiida_env, potcar_family, phonondb_run,
localhost, mock_vasp, aiida_runner):
"""Provide process class and inputs for importing a AiiDA-external VASP run."""
from aiida_vasp.calcs.vasp import VaspCalculation
create_authinfo(localhost, store=True)
potcar_spec = {'family': POTCAR_FAMILY_NAME, 'map': POTCAR_MAP}
proc, builder = VaspCalculation.immigrant(code=mock_vasp,
remote_path=phonondb_run,
potcar_spec=potcar_spec,
use_chgcar=True,
use_wavecar=True)
expected_inputs = {
'parameters', 'structure', 'kpoints', 'potential', 'charge_density',
'wavefunctions'
}
for input_link in expected_inputs:
assert builder.get(
input_link,
None) is not None, 'input link "{}" was not set!'.format(
input_link)
result = aiida_runner.run(proc, **builder)
expected_files = {'INCAR', 'POSCAR', 'KPOINTS', 'CHGCAR', 'WAVECAR'}
banned_files = {'POTCAR'}
calc = result['retrieved'].get_inputs()[0]
assert 'raw_input' in calc.folder.get_content_list()
input_folder = calc.folder.get_subfolder('raw_input')
input_files = set(input_folder.get_content_list())
assert expected_files.issubset(input_files)
assert banned_files.isdisjoint(input_files)
def test_immigrant_additional(fresh_aiida_env, potcar_family, phonondb_run,
localhost, mock_vasp):
"""Provide process class and inputs for importing a AiiDA-external VASP run."""
from aiida_vasp.calcs.vasp import VaspCalculation
create_authinfo(localhost, store=True)
proc, builder = VaspCalculation.immigrant(
code=mock_vasp,
remote_path=phonondb_run,
potential_family=POTCAR_FAMILY_NAME,
potential_mapping=POTCAR_MAP,
use_chgcar=True,
use_wavecar=True)
expected_inputs = {
'parameters', 'structure', 'kpoints', 'potential', 'charge_density',
'wavefunctions'
}
for input_link in expected_inputs:
assert builder.get(
input_link,
None) is not None, 'input link "{}" was not set!'.format(
input_link)
result, node = run.get_node(proc, **builder)
assert node.exit_status == 0
# We should not have any POTCAR here
expected_files = ['CONTCAR', 'DOSCAR', 'EIGENVAL', 'OUTCAR', 'vasprun.xml']
retrieved_files = result['retrieved'].list_object_names()
assert set(expected_files) == set(retrieved_files)
def immigrant_with_builder(fresh_aiida_env, potcar_family, phonondb_run,
localhost, mock_vasp):
"""Provide process class and inputs for importing a AiiDA-external VASP run."""
from aiida_vasp.calcs.vasp import VaspCalculation
create_authinfo(localhost, store=True)
potcar_spec = {'family': POTCAR_FAMILY_NAME, 'map': POTCAR_MAP}
proc, builder = VaspCalculation.immigrant(code=mock_vasp,
remote_path=phonondb_run,
potcar_spec=potcar_spec)
expected_inputs = {'parameters', 'structure', 'kpoints', 'potential'}
for input_link in expected_inputs:
assert builder.get(input_link, None) is not None
return proc, builder
def immigrant_with_builder(fresh_aiida_env, potcar_family, phonondb_run,
localhost, mock_vasp):
"""Provide process class and inputs for importing a AiiDA-external VASP run."""
from aiida_vasp.calcs.vasp import VaspCalculation
create_authinfo(localhost, store=True)
potential_family = POTCAR_FAMILY_NAME
potential_mapping = POTCAR_MAP
proc, builder = VaspCalculation.immigrant(
code=mock_vasp,
remote_path=phonondb_run,
potential_family=potential_family,
potential_mapping=potential_mapping)
# Make sure clean_workdir is not done for the immigrant (we do not want to remove the imported data)
expected_inputs = {'parameters', 'structure', 'kpoints', 'potential'}
for input_link in expected_inputs:
assert builder.get(input_link, None) is not None
return proc, builder
def vasp_calc_and_ref(vasp_code, vasp_params, potentials, vasp_kpoints,
vasp_structure, ref_incar):
"""Fixture for non varying setup of a vasp calculation"""
from aiida_vasp.calcs.vasp import VaspCalculation
from aiida.orm.data.parameter import ParameterData
calc = VaspCalculation()
calc.use_code(vasp_code)
calc.set_computer(vasp_code.get_computer())
calc.set_resources({'num_machines': 1, 'num_mpiprocs_per_machine': 1})
calc.use_parameters(vasp_params)
calc.use_potential(potentials['In'], kind='In')
calc.use_potential(potentials['As'], kind='As')
calc.use_potential(potentials['In_d'], kind='In_d')
calc.use_settings(
ParameterData(
dict={'parser_settings': {
'add_bands': True,
'add_dos': True
}}))
calc.use_structure(vasp_structure)
kpoints, ref_kpoints = vasp_kpoints
calc.use_kpoints(kpoints)
return calc, {'kpoints': ref_kpoints, 'incar': ref_incar}