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Make the initial relax maker in ForceFieldQhaMaker consistent and increase steps (#1414)
* Update default steps and fmax for qha * ix
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Lines changed: 6 additions & 1 deletion

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  • src/atomate2/forcefields/flows

src/atomate2/forcefields/flows/qha.py

Lines changed: 6 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -117,14 +117,19 @@ def from_force_field_name(
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"""
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kwargs.update(
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initial_relax_maker=(
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ForceFieldRelaxMaker(force_field_name=force_field_name)
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ForceFieldRelaxMaker(
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force_field_name=force_field_name,
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steps=5000,
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relax_kwargs={"fmax": 1e-5},
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)
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if relax_initial_structure
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else None
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),
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eos_relax_maker=(
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ForceFieldRelaxMaker(
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force_field_name=force_field_name,
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relax_cell=False,
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steps=5000,
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relax_kwargs={"fmax": 1e-5},
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)
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if run_eos_flow

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