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Merge pull request #669 from acrutt/optimizefw_kwargs
Insertion Worflow optimizefw_kwargs
2 parents 53f0b6f + ddf0e43 commit c3db7f8

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atomate/vasp/firetasks/electrode_tasks.py

Lines changed: 1 addition & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -169,10 +169,7 @@ def run_task(self, fw_spec):
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# Create new fw
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fw = OptimizeFW(
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inserted_structure,
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name=f"structure optimization-{itr}",
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override_default_vasp_params={
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"user_incar_settings": {"NSW": 299}
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}, # structure are rough guesses
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name=f"structure optimization-{itr}", # structure are rough guesses
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**optimizefw_kwargs,
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)
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fw.tasks[-1]["additional_fields"].update(

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