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handle when geometry is available but vib file is not present
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mjohnson541 committed Oct 18, 2024
1 parent f5a8aa8 commit 088e3e6
Showing 1 changed file with 5 additions and 1 deletion.
6 changes: 5 additions & 1 deletion pynta/coveragedependence.py
Original file line number Diff line number Diff line change
Expand Up @@ -1842,7 +1842,11 @@ def load_coverage_delta(d,ad_energy_dict,slab,metal,facet,sites,site_adjacency,t
admol,neighbor_sites,ninds = generate_TS_2D(atoms, ts_info_path, metal, facet, sites, site_adjacency, len(slab), imag_freq_path=os.path.join(d,"vib.0.traj"), max_dist=np.inf, allowed_structure_site_structures=allowed_structure_site_structures)
except (SiteOccupationException,TooManyElectronsException, ValueError) as e:
return None,None,None,None
vibdata = get_vibdata(os.path.join(d,out_file_name+".xyz"),os.path.join(d,vib_file_name+".json"),len(slab))
try:
vibdata = get_vibdata(os.path.join(d,out_file_name+".xyz"),os.path.join(d,vib_file_name+".json"),len(slab))
except FileNotFoundError:
return admol,neighbor_sites,ninds,None

Ecad = atoms.get_potential_energy() - slab.get_potential_energy() + vibdata.get_zero_point_energy()


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