Merge pull request #766 from pbuslaev/main

Use argument value in `_parse_gmx_energies`
openforcefield · Jul 11, 2023 · fa57653 · fa57653
2 parents 281e54e + 4001bae
commit fa57653
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/openff/interchange/drivers/gromacs.py b/openff/interchange/drivers/gromacs.py
@@ -215,7 +215,7 @@ def _parse_gmx_energy(edr_path: str) -> dict[str, unit.Quantity]:
     """Parse an `.edr` file written by `gmx energy`."""
     import panedr
 
-    parsed_energies = panedr.edr_to_df("out.edr").to_dict("index")[0.0]
+    parsed_energies = panedr.edr_to_df(edr_path).to_dict("index")[0.0]
     parsed_energies.pop("Time")
 
     #   for key in energies: