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ForceFieldQhaMaker
steps
1 parent 52d3774 commit b5501d1Copy full SHA for b5501d1
1 file changed
src/atomate2/forcefields/flows/qha.py
@@ -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)
+ 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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relax_kwargs={"fmax": 1e-5},
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)
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if run_eos_flow
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