Skip to content

Commit

Permalink
squash
Browse files Browse the repository at this point in the history
  • Loading branch information
@mjohnson541
mjohnson541 committed Apr 25, 2024
1 parent ff5a8a2 commit 8ee4027
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions pynta/transitionstate.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -186,7 +186,7 @@ def get_unique_TS_structs(adsorbates,species_names,slab,cas,nslab,num_surf_sites
ad = adss[1][nslab:]
bondlengths1,sites1,site_lengths1 = get_bond_lengths_sites(mol_dict[name],adss[1],gratom_to_molecule_atom_maps[name],
gratom_to_molecule_surface_atom_maps[name],nslab,
sites,site_adjacency,facet=facet,metal=metal,cas=cas)
sites,site_adjacency,facet=facet,metal=metal)
sitetype1 = list(sites1.values())[0]
height1 = list(site_lengths1.values())[0]
surf_ind1 = list(gratom_to_molecule_surface_atom_maps[name].keys())[0]
Expand All @@ -203,7 +203,7 @@ def get_unique_TS_structs(adsorbates,species_names,slab,cas,nslab,num_surf_sites
ad2 = adss[2][nslab:]
bondlengths2,sites2,site_lengths2 = get_bond_lengths_sites(mol_dict[name2],adss[2],gratom_to_molecule_atom_maps[name2],
gratom_to_molecule_surface_atom_maps[name2],nslab,
sites,site_adjacency,facet=facet,metal=metal,cas=cas)
sites,site_adjacency,facet=facet,metal=metal)
sitetype2 = list(sites2.values())[0]
height2 = list(site_lengths2.values())[0]
surf_ind2 = list(gratom_to_molecule_surface_atom_maps[name2].keys())[0]
Expand Down Expand Up @@ -291,7 +291,7 @@ def generate_constraints_harmonic_parameters(tsstructs,adsorbates,slab,forward_t
bondlengths,sites,site_lengths = get_bond_lengths_sites(mol_dict[name],ads,
gratom_to_molecule_atom_maps[name],
gratom_to_molecule_surface_atom_maps[name],
nslab,sites,site_adjacency,facet=facet,metal=metal,cas=cas)
nslab,sites,site_adjacency,facet=facet,metal=metal)
bdlength_list.append(bondlengths)
sites_list.append(sites)
site_lengths_list.append(site_lengths)
Expand All @@ -317,7 +317,7 @@ def generate_constraints_harmonic_parameters(tsstructs,adsorbates,slab,forward_t
bondlengths,sites,site_lengths = get_bond_lengths_sites(mol_dict[name],ads,
gratom_to_molecule_atom_maps[name],
gratom_to_molecule_surface_atom_maps[name],
nslab,sites,site_adjacency,facet=facet,metal=metal,cas=cas)
nslab,sites,site_adjacency,facet=facet,metal=metal)
bdlength_list.append(bondlengths)
sites_list.append(sites)
site_lengths_list.append(site_lengths)
Expand Down

0 comments on commit 8ee4027

Please sign in to comment.