Bug: error submitting jobs with local forcefield files.

molssi-seamm · Jun 30, 2024 · 0fef802 · 0fef802
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diff --git a/HISTORY.rst b/HISTORY.rst
@@ -1,6 +1,8 @@
 =======
 History
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+2024.6.30 -- Bugfix: Error submitting jobs with local forcefield files.
+
 2024.6.29 -- Bugfix: factor of 2 for dihedrals and impropers in ligpargen
   * The ligpargen tool was missing a factor of 2 in the dihedral and improper parameters.
   * Corrected the search paths for forcefields.

diff --git a/forcefield_step/forcefield.py b/forcefield_step/forcefield.py
@@ -264,8 +264,8 @@ def list_data_files(self, local_only=True):
 
         ff_file = P["forcefield_file"]
         if ff_file.startswith("local:"):
-            ff_file = ff_file[6:]
-            uri = f"data:Forcefields/{ff_file}"
+            ff_file = "Forcefields/" + ff_file[6:]
+            uri = f"data:{ff_file}"
             path = self.find_data_file(ff_file)
             result.append((uri, path))
         else: