From 319dfa86e715faf4bab44aff996de6b8c72e2868 Mon Sep 17 00:00:00 2001 From: "Haoyu (Daniel)" Date: Wed, 12 Jun 2024 11:50:06 +0800 Subject: [PATCH] fix collection generation --- pymatgen/electronic_structure/dos.py | 20 ++++++++++++++++++-- 1 file changed, 18 insertions(+), 2 deletions(-) diff --git a/pymatgen/electronic_structure/dos.py b/pymatgen/electronic_structure/dos.py index fc7378290a2..cdb3074838d 100644 --- a/pymatgen/electronic_structure/dos.py +++ b/pymatgen/electronic_structure/dos.py @@ -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:]))