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switch to CONTCAR read (#1204)
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src/atomate2/lobster/schemas.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -332,7 +332,7 @@ def from_directory(
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dir_name = Path(dir_name)
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cohpcar_path = Path(zpath(str((dir_name / "COHPCAR.lobster").as_posix())))
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charge_path = Path(zpath(str((dir_name / "CHARGE.lobster").as_posix())))
335-
structure_path = Path(zpath(str((dir_name / "POSCAR").as_posix())))
335+
structure_path = Path(zpath(str((dir_name / "CONTCAR").as_posix())))
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icohplist_path = Path(zpath(str((dir_name / "ICOHPLIST.lobster").as_posix())))
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icobilist_path = Path(zpath(str((dir_name / "ICOBILIST.lobster").as_posix())))
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icooplist_path = Path(zpath(str((dir_name / "ICOOPLIST.lobster").as_posix())))
@@ -586,7 +586,7 @@ def from_directory(
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if Path(zpath(str((dir_name / "POTCAR").as_posix()))).exists()
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else None
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)
589-
structure_path = Path(zpath(str((dir_name / "POSCAR").as_posix())))
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structure_path = Path(zpath(str((dir_name / "CONTCAR").as_posix())))
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vasprun_path = Path(zpath(str((dir_name / "vasprun.xml").as_posix())))
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# Update calc quality kwargs supplied by user
@@ -811,7 +811,7 @@ def from_directory(
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cobicar_path = Path(zpath(str((dir_name / "COBICAR.lobster").as_posix())))
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coopcar_path = Path(zpath(str((dir_name / "COOPCAR.lobster").as_posix())))
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doscar_path = Path(zpath(str((dir_name / "DOSCAR.lobster").as_posix())))
814-
structure_path = Path(zpath(str((dir_name / "POSCAR").as_posix())))
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structure_path = Path(zpath(str((dir_name / "CONTCAR").as_posix())))
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madelung_energies_path = Path(
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zpath(str((dir_name / "MadelungEnergies.lobster").as_posix()))
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)

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