Skip to content

Commit

Permalink
Remove unused arg in _run_uff_md SO--
Browse files Browse the repository at this point in the history
  • Loading branch information
dormrod committed Dec 13, 2024
1 parent 9dde844 commit 394d665
Showing 1 changed file with 1 addition and 3 deletions.
4 changes: 1 addition & 3 deletions interfaces/molecule/packmol.py
Original file line number Diff line number Diff line change
Expand Up @@ -768,7 +768,6 @@ def _run_uff_md(
nsteps: int = 1000,
vectors=None,
fixed_atoms: Optional[Sequence[int]] = None,
keepjob: bool = False,
) -> "ChemicalSystem":
"""
Runs UFF MD with SHAKE all bonds, keeps ``fixed_atoms`` (0-based atom indices) fixed,
Expand Down Expand Up @@ -971,7 +970,6 @@ def packmol_around(
nsteps=1500,
vectors=original_ucs.lattice.vectors,
fixed_atoms=list(range(len(original_ucs))),
keepjob=True,
)

distorted.remove_atoms(range(len(original_ucs)))
Expand Down Expand Up @@ -1044,7 +1042,7 @@ def packmol_on_slab(
# The lattice of the liquid is different ...
liquid.lattice = slab.lattice
# If the slab has cell-shifts for the bonds, the liquid also needs to have
# them. If if would not have cell-shifts, they would not be updated in the
# them. If would not have cell-shifts, they would not be updated in the
# map_to_central_cell call, even though they would become significant when
# combining with the slab that has them: minimum image convention is only
# assumed if no bond has cell-shifts.
Expand Down

0 comments on commit 394d665

Please sign in to comment.