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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Jan 10, 2025
1 parent 98e216e commit 4dde310
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Showing 2 changed files with 2 additions and 2 deletions.
2 changes: 1 addition & 1 deletion openff/interchange/components/interchange.py
Original file line number Diff line number Diff line change
Expand Up @@ -342,7 +342,7 @@ def to_gromacs(
than the default value, mass will be transferred from neighboring heavy atoms. Note that this is currently
not applied to any waters and is unsupported when virtual sites are present.
monolithic: bool, default=False
Whether the topology file should be monolithic (True) or reference individual .itp files (False). Note that these individual .itp files rely on ad hoc atom types and cannot be transferred between systems.
Whether the topology file should be monolithic (True) or reference individual .itp files (False). Note that these individual .itp files rely on ad hoc atom types and cannot be transferred between systems.
_merge_atom_types: bool, default = False
The flag to define behaviour of GROMACSWriter. If True, then similar atom types will be merged.
If False, each atom will have its own atom type.
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2 changes: 1 addition & 1 deletion openff/interchange/interop/gromacs/export/_export.py
Original file line number Diff line number Diff line change
Expand Up @@ -177,7 +177,7 @@ def _write_moleculetypes(
for molecule_name, molecule_type in self.system.molecule_types.items():
# this string needs to be something that plays nicely in file paths
# and also works as GROMACS's label for the moleculetype "name"
canonicalized_name = molecule_name.translate({ord(c): '_' for c in r' \/:<>"|?*'})
canonicalized_name = molecule_name.translate({ord(c): "_" for c in r' \/:<>"|?*'})

if monolithic:
molecule_file = top
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