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make the structure input exactly the same as acwf
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aiida_sssp_workflow/utils.py

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@@ -139,6 +139,7 @@ def get_standard_structure(
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"""
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from pathlib import Path
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from aiida.tools.data.array.kpoints import get_kpoints_path
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from ase import io
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# If for delta measure workflow
@@ -211,6 +212,10 @@ def get_standard_structure(
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else:
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raise ValueError(f"Unknown file type {Path(path).suffix}")
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# To make the structure consistent with the structure from acwf
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res = get_kpoints_path(structure, method="seekpath")
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structure = res["primitive_structure"]
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return structure
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