Minor bugfix

scripts/gromacs/gromacs_docker.py

@@ -26,6 +26,7 @@ def run_gromacs_in_docker(fname: str, out_dir: str):
     assert os.path.isfile(fname), f"Input file {fname} not found"
     assert shutil.which("nvidia-docker")
     out_dir = os.path.abspath(out_dir)
+    fname = os.path.abspath(fname)
     with tempfile.TemporaryDirectory() as tmpdir:
         os.chdir(tmpdir)
         # Copy the file into the directory