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add should_run_scf for PwBandsWorkChain #1016

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add should_run_scf for PwBandsWorkChain #1016

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939552f
add should_run_scf for bands workchain
superstar54 Mar 19, 2024
6df4036
Merge branch 'main' into bands_should_run_scf
superstar54 Mar 19, 2024
a2fdaad
fix fail in pre-commit
superstar54 Mar 19, 2024
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29 changes: 22 additions & 7 deletions src/aiida_quantumespresso/workflows/pw/bands.py
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Original file line number Diff line number Diff line change
Expand Up @@ -57,7 +57,11 @@ def define(cls, spec):
'help': 'Inputs for the `PwRelaxWorkChain`, if not specified at all, the relaxation step is skipped.'})
spec.expose_inputs(PwBaseWorkChain, namespace='scf',
exclude=('clean_workdir', 'pw.structure'),
namespace_options={'help': 'Inputs for the `PwBaseWorkChain` for the SCF calculation.'})
namespace_options={
'help': 'Inputs for the `PwBaseWorkChain` for the SCF calculation.',
'required': False,
'populate_defaults': False,
})
spec.expose_inputs(PwBaseWorkChain, namespace='bands',
exclude=('clean_workdir', 'pw.structure', 'pw.kpoints', 'pw.kpoints_distance', 'pw.parent_folder'),
namespace_options={'help': 'Inputs for the `PwBaseWorkChain` for the BANDS calculation.'})
Expand All @@ -81,8 +85,10 @@ def define(cls, spec):
if_(cls.should_run_seekpath)(
cls.run_seekpath,
),
cls.run_scf,
cls.inspect_scf,
if_(cls.should_run_scf)(
cls.run_scf,
cls.inspect_scf,
),
cls.run_bands,
cls.inspect_bands,
cls.results,
Expand All @@ -104,7 +110,9 @@ def define(cls, spec):
required=False,
help='The parameters used in the SeeKpath call to normalize the input or relaxed structure.')
spec.output('scf_parameters', valid_type=orm.Dict,
help='The output parameters of the SCF `PwBaseWorkChain`.')
required=False,
help='The output parameters of the SCF `PwBaseWorkChain`.'
)
spec.output('band_parameters', valid_type=orm.Dict,
help='The output parameters of the BANDS `PwBaseWorkChain`.')
spec.output('band_structure', valid_type=orm.BandsData,
Expand Down Expand Up @@ -222,6 +230,10 @@ def run_seekpath(self):
self.out('primitive_structure', result['primitive_structure'])
self.out('seekpath_parameters', result['parameters'])

def should_run_scf(self):
"""Return whether the work chain should run an SCF calculation."""
return 'scf' in self.inputs

def run_scf(self):
"""Run the PwBaseWorkChain in scf mode on the primitive cell of (optionally relaxed) input structure."""
inputs = AttributeDict(self.exposed_inputs(PwBaseWorkChain, namespace='scf'))
Expand Down Expand Up @@ -259,7 +271,9 @@ def run_bands(self):
inputs.metadata.call_link_label = 'bands'
inputs.kpoints = self.ctx.bands_kpoints
inputs.pw.structure = self.ctx.current_structure
inputs.pw.parent_folder = self.ctx.current_folder
# override the parent_folder if the scf was run
if 'scf' in self.inputs:
inputs.pw.parent_folder = self.ctx.current_folder
Comment on lines +274 to +276
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How would the parent_folder be defined though? It is excluded from the bands input namespace, and if scf is skipped this will therefore not be set?

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Thanks for pointing out this. I didn't notice that the parent_folder is excluded. I run a simple example with Si by setting the parent_folder, it's strange that no error is reported, and the process finished successfully! Here is the process detail:

$ verdi process show 28038
Property     Value
-----------  ------------------------------------
type         PwBandsWorkChain
state        Finished [0]
pk           28038
uuid         94b2d315-6a72-4f73-ae87-5a3b50d86d07
label
description
ctime        2024-03-21 15:34:17.077194+00:00
mtime        2024-03-21 15:34:24.276367+00:00

Inputs                  PK     Type
----------------------  -----  -------------
bands
    pw
        code            216    InstalledCode
        pseudos
            Si          19     UpfData
        parameters      28034  Dict
        parent_folder   28029  RemoteData
    max_iterations      28035  Int
bands_kpoints_distance  28036  Float
clean_workdir           28037  Bool
structure               28020  StructureData

Outputs                 PK  Type
-------------------  -----  -------------
band_parameters      28054  Dict
band_structure       28052  BandsData
primitive_structure  28042  StructureData
seekpath_parameters  28040  Dict

Called       PK  Type
--------  -----  ---------------------------
seekpath  28039  seekpath_structure_analysis
bands     28046  PwBaseWorkChain

Log messages
---------------------------------------------
There are 3 log messages for this calculation
Run 'verdi process report 28038' to see them

You see that the parent_folder is set. Here is the node graph
Screenshot from 2024-03-21 16-50-37

inputs.pw.parameters = inputs.pw.parameters.get_dict()
inputs.pw.parameters.setdefault('CONTROL', {})
inputs.pw.parameters.setdefault('SYSTEM', {})
Expand All @@ -275,7 +289,7 @@ def run_bands(self):
inputs.pw.parameters['SYSTEM']['nbnd'] = nbnd

# Otherwise set the current number of bands, unless explicitly set in the inputs
else:
elif 'scf' in self.inputs:
inputs.pw.parameters['SYSTEM'].setdefault('nbnd', self.ctx.current_number_of_bands)

inputs = prepare_process_inputs(PwBaseWorkChain, inputs)
Expand All @@ -296,7 +310,8 @@ def inspect_bands(self):
def results(self):
"""Attach the desired output nodes directly as outputs of the workchain."""
self.report('workchain succesfully completed')
self.out('scf_parameters', self.ctx.workchain_scf.outputs.output_parameters)
if 'scf' in self.inputs:
self.out('scf_parameters', self.ctx.workchain_scf.outputs.output_parameters)
self.out('band_parameters', self.ctx.workchain_bands.outputs.output_parameters)
self.out('band_structure', self.ctx.workchain_bands.outputs.output_band)

Expand Down
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