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typo in setup run
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SamCox822 authored Feb 1, 2024
1 parent e140360 commit e1ab64c
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions mdagent/tools/base_tools/simulation_tools/setup_and_run.py
Original file line number Diff line number Diff line change
Expand Up @@ -317,8 +317,8 @@ def _setup_and_run_simulation(self, query, PathRegistry):
]
Forcefield = Forcefield_files[0]
Water_model = Forcefield_files[1]
print("Setting up forcields :", Forcefield, Water_model)
st.markdown("Setting up forcields", unsafe_allow_html=True)
print("Setting up forcefields :", Forcefield, Water_model)
st.markdown("Setting up forcefields", unsafe_allow_html=True)
# check if forcefields end in .xml
if Forcefield.endswith(".xml") and Water_model.endswith(".xml"):
forcefield = ForceField(Forcefield, Water_model)
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