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fix brackets in get_bond calls
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@mjohnson541
mjohnson541 committed Jan 9, 2025
1 parent 5933a69 commit c1f9612
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions pynta/main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -711,7 +711,7 @@ def setup_active_learning_loop(self):
if bd.atom1.is_surface_site() or bd.atom2.is_surface_site():
keep_binding_vdW_bonds_in_reactants = True
m = mol.copy(deep=True)
b = m.get_bond(m.atoms(mol.atoms.index(bd.atom1)),m.atoms[mol.atoms.index(bd.atom2)])
b = m.get_bond(m.atoms[mol.atoms.index(bd.atom1)],m.atoms[mol.atoms.index(bd.atom2)])
m.remove_bond(b)
out = m.split()
if len(out) == 1: #vdW bond is not only thing connecting adsorbate to surface
Expand All @@ -724,7 +724,7 @@ def setup_active_learning_loop(self):
if bd.atom1.is_surface_site() or bd.atom2.is_surface_site():
keep_binding_vdW_bonds_in_products = True
m = mol.copy(deep=True)
b = m.get_bond(m.atoms(mol.atoms.index(bd.atom1)),m.atoms[mol.atoms.index(bd.atom2)])
b = m.get_bond(m.atoms[mol.atoms.index(bd.atom1)],m.atoms[mol.atoms.index(bd.atom2)])
m.remove_bond(b)
out = m.split()
if len(out) == 1: #vdW bond is not only thing connecting adsorbate to surface
Expand Down Expand Up @@ -759,7 +759,7 @@ def setup_active_learning_loop(self):
if bd.atom1.is_surface_site() or bd.atom2.is_surface_site():
keep_binding_vdW_bonds = True
m = mol.copy(deep=True)
b = m.get_bond(m.atoms(mol.atoms.index(bd.atom1)),m.atoms[mol.atoms.index(bd.atom2)])
b = m.get_bond(m.atoms[mol.atoms.index(bd.atom1)],m.atoms[mol.atoms.index(bd.atom2)])
m.remove_bond(b)
out = m.split()
if len(out) == 1: #vdW bond is not only thing connecting adsorbate to surface
Expand Down

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