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clean up
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mjohnson541 committed Nov 21, 2024
1 parent 3cae32d commit 50f3fc4
Showing 1 changed file with 1 addition and 2 deletions.
3 changes: 1 addition & 2 deletions pynta/coveragedependence.py
Original file line number Diff line number Diff line change
Expand Up @@ -2257,8 +2257,7 @@ def mol_to_atoms(admol,slab,sites,metal,partial_atoms=None,partial_admol=None):
ad.rotate(rot_vec,[0.0,0.0,1.0]) #rotate bonds toward the +z-axis
else:
adatom_molind = st.atoms.index([a for a in st.atoms if not a.is_surface_site()][0])
assert admol.atoms[1].site == "bridge"
assert partial_admol.atoms[1].site == "bridge"

atom_surf_inds = []
ad_sites = []
for a,sind in adsorbed_atom_dict.items():
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