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Fix bug in VASP IO write when spec_structure_key defined
`WriteVaspFromIOSet` does not correctly update the `vis` when `spec_structure_key` is set. The PR fixes the bug so the user-provided spec key can be passed.
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atomate/vasp/firetasks/write_inputs.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -80,7 +80,7 @@ def run_task(self, fw_spec):
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fw_struct = fw_spec.get(spec_structure_key)
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dd = vis.as_dict()
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dd["structure"] = fw_struct
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vis.from_dict(dd)
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vis = vis.from_dict(dd)
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potcar_spec = self.get("potcar_spec", False)
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vis.write_input(".", potcar_spec=potcar_spec)

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