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chore: not scale debug log with system size. (#489)
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KRiedmiller authored Sep 16, 2024
1 parent c5d6df5 commit 5952032
Showing 1 changed file with 7 additions and 6 deletions.
13 changes: 7 additions & 6 deletions src/kimmdy/runmanager.py
Original file line number Diff line number Diff line change
Expand Up @@ -934,18 +934,19 @@ def _apply_recipe(self, files: TaskFiles) -> TaskFiles:
# the slow_growth
# First we find out if there are solvent atoms among the involved atoms
solvent_atoms: set[str] = set()
logger.debug(f"Checking for reacting solvent residues..")
for ai in focus_nrs:
logger.debug(f"Checking atom {ai} for solvent residue")
logger.debug(f"Checking atom {top_initial.atoms[ai]}")
if top_initial.atoms[ai].residue == "SOL":
solvent_atoms.add(ai)
logger.debug(
f"Reacting solvent atom: {top_initial.atoms[ai]}"
)
if len(solvent_atoms) > 0:
logger.info(
"Solvent atoms are involved in the reaction, "
"they will get tempoary bonds for the start "
"of the slow growth simulation."
f"{len(solvent_atoms)} solvent atoms are involved "
"in the reaction, they will get tempoary bonds for "
"the start of the slow growth simulation."
)
logger.info(f"Solvent atoms: {solvent_atoms}")
ow = None
hw1 = None
hw2 = None
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