Influence of setting ibrav#
from aiida import orm, load_profile
from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
from pathlib import Path
from aiida.engine import run_get_node
from ase import io
load_profile()
---------------------------------------------------------------------------
ModuleNotFoundError Traceback (most recent call last)
/tmp/ipykernel_180/3466891523.py in <module>
----> 1 from aiida import orm, load_profile
2 from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
3 from pathlib import Path
4 from aiida.engine import run_get_node
5
ModuleNotFoundError: No module named 'aiida'
atoms = io.read(Path('scf-ibrav2.in'))
structure = orm.StructureData(ase=atoms)
code = orm.load_code('qe-7.2-pw@localhost')
Run without ibrav#
builder = PwBaseWorkChain.get_builder_from_protocol(code=code, structure=structure)
results, node = run_get_node(builder)
04/23/2023 02:35:49 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [782|PwBaseWorkChain|run_process]: launching PwCalculation<787> iteration #1
04/23/2023 02:35:51 PM <12893> aiida.scheduler.direct: [WARNING] Unrecognized job_state '?' for job id 13004
04/23/2023 02:35:51 PM <12893> aiida.scheduler.direct: [WARNING] Unrecognized job_state '?' for job id 13005
04/23/2023 02:35:51 PM <12893> aiida.scheduler.direct: [WARNING] Unrecognized job_state '?' for job id 13006
04/23/2023 02:36:01 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [782|PwBaseWorkChain|results]: work chain completed after 1 iterations
04/23/2023 02:36:01 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [782|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
results['output_parameters'].get_dict()['wall_time']
' 10.56s '
node.called[-1].base.repository.list_object_names()
print(node.called[-1].base.repository.get_object_content('aiida.in'))
&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
max_seconds = 4.1040000000d+04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.0000000000d-02
ecutrho = 4.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 2
nosym = .false.
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbesol-n-kjpaw_psl.0.3.0.UPF
O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Mg 0.0000000000 0.0000000000 0.0000000000
O 2.1266191896 2.1266191896 2.1266191896
K_POINTS automatic
18 18 18 0 0 0
CELL_PARAMETERS angstrom
-2.1266191896 0.0000000000 2.1266191896
0.0000000000 2.1266191896 2.1266191896
-2.1266191896 2.1266191896 0.0000000000
Run with ibrav#
builder = PwBaseWorkChain.get_builder_from_protocol(code=code, structure=structure)
builder.pw.parameters['SYSTEM']['ibrav'] = 2
# Note that this is not possible - Also see https://github.com/aiidateam/aiida-quantumespresso/issues/922
# builder.pw.parameters['SYSTEM']['celldm(1)'] = 8.0374557182
results, node = run_get_node(builder)
04/23/2023 02:36:02 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [798|PwBaseWorkChain|run_process]: launching PwCalculation<803> iteration #1
04/23/2023 02:36:14 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [798|PwBaseWorkChain|results]: work chain completed after 1 iterations
04/23/2023 02:36:14 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [798|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
results['output_parameters'].get_dict()['wall_time']
' 10.61s '
print(node.called[-1].base.repository.get_object_content('aiida.in'))
&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
max_seconds = 4.1040000000d+04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
a = 4.2532383792d+00
degauss = 1.0000000000d-02
ecutrho = 4.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 2
nat = 2
nosym = .false.
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 4.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbesol-n-kjpaw_psl.0.3.0.UPF
O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Mg 0.0000000000 0.0000000000 0.0000000000
O 2.1266191896 2.1266191896 2.1266191896
K_POINTS automatic
18 18 18 0 0 0
parent_folder creator#
# First run
builder = PwBaseWorkChain.get_builder_from_protocol(code=code, structure=structure)
results, node = run_get_node(builder)
# Restart
restart_builder = PwBaseWorkChain.get_builder_from_protocol(code=code, structure=structure)
parameters = restart_builder.pw.parameters.get_dict()
parameters['ELECTRONS']['startingpot'] = 'file'
restart_builder.pw.parameters = orm.Dict(parameters)
restart_builder.pw.parent_folder = node.outputs.remote_folder
restart_results, restart_node = run_get_node(restart_builder)
restart_node.inputs.pw.parent_folder.creator
04/23/2023 02:36:15 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [814|PwBaseWorkChain|run_process]: launching PwCalculation<819> iteration #1
04/23/2023 02:36:26 PM <12893> aiida.scheduler.direct: [WARNING] Unrecognized job_state '?' for job id 13758
04/23/2023 02:36:27 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [814|PwBaseWorkChain|results]: work chain completed after 1 iterations
04/23/2023 02:36:27 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [814|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
04/23/2023 02:36:28 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [830|PwBaseWorkChain|run_process]: launching PwCalculation<835> iteration #1
04/23/2023 02:36:37 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [830|PwBaseWorkChain|results]: work chain completed after 1 iterations
04/23/2023 02:36:37 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [830|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned
<CalcJobNode: uuid: ed2e8455-500e-42a5-a4e3-7761f255a25d (pk: 819) (aiida.calculations:quantumespresso.pw)>
You can also do the following, but only because the Dict node is not stored!
parent_folder = node.outputs.remote_folder
restart_builder = PwBaseWorkChain.get_builder_from_protocol(code=code, structure=structure)
restart_builder.pw.parameters['ELECTRONS']['startingpot'] = 'file'
restart_builder.pw.parent_folder = parent_folder
test_restults, test_node = run_get_node(restart_builder)
04/23/2023 02:36:38 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [846|PwBaseWorkChain|run_process]: launching PwCalculation<851> iteration #1
04/23/2023 02:36:48 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [846|PwBaseWorkChain|results]: work chain completed after 1 iterations
04/23/2023 02:36:48 PM <12893> aiida.orm.nodes.process.workflow.workchain.WorkChainNode: [REPORT] [846|PwBaseWorkChain|on_terminated]: remote folders will not be cleaned