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fix collection generation
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DanielYang59 committed Jun 12, 2024
1 parent 0d0615c commit 319dfa8
Showing 1 changed file with 18 additions and 2 deletions.
20 changes: 18 additions & 2 deletions pymatgen/electronic_structure/dos.py
Original file line number Diff line number Diff line change
Expand Up @@ -1458,8 +1458,24 @@ def _get_orb_type_lobster(orb) -> OrbitalType | None:
Returns:
OrbitalType
"""
orb_labs = ("s", "p_y", "p_z", "p_x", "d_xy", "d_yz", "d_z^2", "d_xz", "d_x^2-y^2")
orb_labs += ("f_y(3x^2-y^2)", "f_xyz", "f_yz^2", "f_z^3", "f_xz^2", "f_z(x^2-y^2)", "f_x(x^2-3y^2)")
orb_labs = (
"s",
"p_y",
"p_z",
"p_x",
"d_xy",
"d_yz",
"d_z^2",
"d_xz",
"d_x^2-y^2",
"f_y(3x^2-y^2)",
"f_xyz",
"f_yz^2",
"f_z^3",
"f_xz^2",
"f_z(x^2-y^2)",
"f_x(x^2-3y^2)",
)

try:
orbital = Orbital(orb_labs.index(orb[1:]))
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