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fix: copy gro to setup (#487)
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KRiedmiller authored Sep 16, 2024
1 parent 2576440 commit 25ac265
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/kimmdy/runmanager.py
Original file line number Diff line number Diff line change
Expand Up @@ -444,7 +444,7 @@ def _setup(self, files: TaskFiles) -> TaskFiles:
# copy input files that are potentially modified
# to the setup task directory
# by applying a recipe (e.g. by trunkate_sim_files)
for f in ["xtc", "tpr", "trr", "plumed"]:
for f in ["xtc", "tpr", "trr", "plumed", "gro"]:
if hasattr(self.config, f):
if path := self.latest_files.get(f):
logger.debug(f"Copying {path} to {files.outputdir}")
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