Merge pull request PolusAI#242 from jfennick/overload_entire_list

overload entire list

Author: sameeul

examples/docking/vs_demo_2.yml

@@ -171,8 +171,13 @@ wic:
                         in:
                           input_top_zip_path: !* genion_complex.zip
                       (3, mdrun):
+                      # NOTE: If there are multiple anchors / multiple outputs
+                      # in the original source file, you must overload ALL of them.
+                      # (because the entire list gets replaced)
                         out:
-                        - output_crd_path: !& prod_complex.gro
+                        - output_crd_path: !& prod_complex.gro  # overload prod.gro
+                        - output_trr_path: !& prod.trr
+                        - output_edr_path: !& prod.edr
                       (4, cwl_watcher_analysis.yml):
                         wic:
                           backend: complex

examples/docking/vs_demo_3.yml

@@ -147,8 +147,13 @@ wic:
                         in:
                           input_top_zip_path: !* genion_complex.zip
                       (3, mdrun):
+                      # NOTE: If there are multiple anchors / multiple outputs
+                      # in the original source file, you must overload ALL of them.
+                      # (because the entire list gets replaced)
                         out:
-                        - output_crd_path: !& prod_complex.gro
+                        - output_crd_path: !& prod_complex.gro  # overload prod.gro
+                        - output_trr_path: !& prod.trr
+                        - output_edr_path: !& prod.edr
                       (4, cwl_watcher_analysis.yml):
                         wic:
                           backend: complex

examples/docking/vs_demo_4.yml

@@ -222,8 +222,13 @@ wic:
                         in:
                           input_top_zip_path: !* genion_complex.zip
                       (3, mdrun):
+                      # NOTE: If there are multiple anchors / multiple outputs
+                      # in the original source file, you must overload ALL of them.
+                      # (because the entire list gets replaced)
                         out:
-                        - output_crd_path: !& prod_complex.gro
+                        - output_crd_path: !& prod_complex.gro  # overload prod.gro
+                        - output_trr_path: !& prod.trr
+                        - output_edr_path: !& prod.edr
                       (4, cwl_watcher_analysis.yml):
                         wic:
                           backend: complex