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🐛 workflow: Fix bugs in SuperConWorkChain and update convergence protocol #25

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🐛 workflow: Fix bugs in SuperConWorkChain and update convergence protocol #25

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2 changes: 1 addition & 1 deletion src/aiida_epw/workflows/protocols/supercon.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ default_inputs:
- 0.05
- 0.04
- 0.03
convergence_threshold: 0.5
convergence_threshold: 0.05
always_run_final: True
epw_interp:
options:
Expand Down
10 changes: 6 additions & 4 deletions src/aiida_epw/workflows/supercon.py
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Original file line number Diff line number Diff line change
Expand Up @@ -255,13 +255,13 @@ def get_builder_from_protocol(

if parent_folder_epw is None:
if (
epw_source.inputs.epw.code.computer.hostname
epw_source.inputs.code.computer.hostname
!= epw_code.computer.hostname
):
raise ValueError(
"The `epw_code` must be configured on the same computer as that where the `parent_epw` was run."
)
parent_folder_epw = parent_epw.outputs.epw_folder
parent_folder_epw = epw_source.outputs.remote_folder
else:
# TODO: Add check to make sure parent_folder_epw is on same computer as epw_code
pass
Expand Down Expand Up @@ -331,7 +331,7 @@ def should_run_conv(self):
"allen_dynes"
]
self.ctx.is_converged = (
abs(prev_allen_dynes - new_allen_dynes)
abs(prev_allen_dynes - new_allen_dynes) / new_allen_dynes
< self.inputs.convergence_threshold
)
self.report(
Expand Down Expand Up @@ -365,7 +365,7 @@ def run_conv(self):
inputs = AttributeDict(
self.exposed_inputs(EpwBaseWorkChain, namespace="epw_interp")
)

inputs.structure = self.inputs.structure
inputs.parent_folder_epw = self.inputs.parent_folder_epw
inputs.kfpoints_factor = self.inputs.epw_interp.kfpoints_factor
inputs.qfpoints_distance = self.ctx.interpolation_list.pop()
Expand Down Expand Up @@ -423,6 +423,7 @@ def run_final_epw_iso(self):
self.exposed_inputs(EpwBaseWorkChain, namespace="epw_final_iso")
)

inputs.structure = self.inputs.structure
parent_folder_epw = self.ctx.epw_interp[-1].outputs.remote_folder
inputs.parent_folder_epw = parent_folder_epw
inputs.kfpoints = parent_folder_epw.creator.inputs.kfpoints
Expand Down Expand Up @@ -458,6 +459,7 @@ def run_final_epw_aniso(self):
self.exposed_inputs(EpwBaseWorkChain, namespace="epw_final_aniso")
)

inputs.structure = self.inputs.structure
parent_folder_epw = self.ctx.epw_interp[-1].outputs.remote_folder
inputs.parent_folder_epw = parent_folder_epw
inputs.kfpoints = parent_folder_epw.creator.inputs.kfpoints
Expand Down