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Add typing to _run function
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hannahbaumann committed Sep 20, 2024
1 parent 7c17e79 commit 714d86e
Showing 1 changed file with 30 additions and 11 deletions.
41 changes: 30 additions & 11 deletions openfe_gromacs/protocols/gromacs_md/md_methods.py
Original file line number Diff line number Diff line change
Expand Up @@ -884,18 +884,37 @@ class GromacsMDRunUnit(gufe.ProtocolUnit):

@staticmethod
def _run_gromacs(
mdp,
in_gro,
top,
tpr,
out_gro,
xtc,
trr,
cpt,
log,
edr,
shared_basebath,
mdp: pathlib.Path,
in_gro: pathlib.Path,
top: pathlib.Path,
tpr: pathlib.Path,
out_gro: str,
xtc: str,
trr: str,
cpt: str,
log: str,
edr: str,
shared_basebath: pathlib.Path,
):
"""
Running Gromacs gmx grompp and gmx mdrun commands using subprocess.
Parameters
----------
:param mdp: pathlib.Path
Path to the mdp file
:param in_gro: pathlib.Path
:param top: pathlib.Path
:param tpr: pathlib.Path
:param out_gro: str
:param xtc: str
:param trr: str
:param cpt: str
:param log: str
:param edr: str
:param shared_basebath: Pathlike, optional
Where to run the calculation, defaults to current working directory
"""
assert os.path.exists(in_gro)
assert os.path.exists(top)
assert os.path.exists(mdp)
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