Skip to content

Commit

Permalink
Fix proposal from perses obj
Browse files Browse the repository at this point in the history
  • Loading branch information
ijpulidos committed Feb 29, 2024
1 parent e78d16e commit a6d37ac
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion feflow/tests/test_relative.py
Original file line number Diff line number Diff line change
Expand Up @@ -531,7 +531,7 @@ def compare_energies(mol_name="naphthalene", ref_mol_name="benzene",
subtracted_valence_energy = (geometry_engine.reverse_final_context_reduced_potential
- geometry_engine.reverse_atoms_with_positions_reduced_potential)

_ = validate_endstate_energies(factory._topology_proposal,
_ = validate_endstate_energies(proposal,
factory, added_valence_energy,
subtracted_valence_energy,
beta=1.0 / (kB * temperature),
Expand Down

0 comments on commit a6d37ac

Please sign in to comment.