Merge pull request #4 from taylor-a-barnes/launch

Fix MDI launch script
openmopac · Oct 23, 2024 · 65b75cf · 65b75cf
2 parents 58abdcf + bb91e8c
commit 65b75cf
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Showing 2 changed files with 59 additions and 10 deletions.
diff --git a/mdimechanic.yml b/mdimechanic.yml
@@ -51,11 +51,7 @@ run_scripts:
         script:
           - cd tests/formic
           - cp formic_acid.mop formic_acid2.mop
-          - python launcher.py > launcher.out &
-          - python driver.py -mdi "-role DRIVER -name driver -method LINK" > driver2.out &
-          - wait
-          - cat launcher.out
-          - cat driver2.out
+          - LD_PRELOAD=/repo/build/mopac/build/mdi_build-prefix/src/mdi_build-build/MDI_Library/libmdi.so python launcher.py
           - cat formic_acid2.out
           - rm formic_acid2.mop
 
@@ -66,7 +62,8 @@ run_scripts:
         script:
           - cd tests/formic
           - cp formic_acid.mop formic_acid3.mop
-          - python opener.py -mdi "-role DRIVER -name driver -method LINK -plugin_path /repo/build/mopac/build" > opener.out
+          #- python opener.py -mdi "-role DRIVER -name driver -method LINK -plugin_path /repo/build/mopac/build" > opener.out
+          - LD_PRELOAD=/repo/build/mopac/build/mdi_build-prefix/src/mdi_build-build/MDI_Library/libmdi.so python opener.py -mdi "-role DRIVER -name driver -method LINK -plugin_path /repo/build/mopac/build"
           - cat opener.out
           - cat formic_acid3.out
           - rm formic_acid3.mop
diff --git a/tests/formic/launcher.py b/tests/formic/launcher.py
@@ -2,8 +2,60 @@
 import mdi
 import sys
 
-# Initiate MDI 
-mdi.MDI_Init("-mdi")
 
-# Open plugin
-mdi.MDI_Launch_plugin("mopac", "formic_acid3 -mdi \"-role ENGINE -name mopac -method LINK -plugin_path /repo/build/mopac/build\"", None, None, None)
+def driver_callback(mpi_comm, comm, class_object):
+
+    # Get the name of the engine, which will be checked and verified at the end
+    mdi.MDI_Send_Command("<NAME", comm)
+    engine_name = mdi.MDI_Recv(mdi.MDI_NAME_LENGTH, mdi.MDI_CHAR, comm)
+    print(f"Engine name: {engine_name}")
+
+    # Get the node name
+    mdi.MDI_Send_Command("<@", comm)
+    node_name = mdi.MDI_Recv(mdi.MDI_COMMAND_LENGTH, mdi.MDI_CHAR, comm)
+    print(f"Node name: {node_name}")
+
+    # Get data from the first geometry of the molecule
+    mdi.MDI_Send_Command("<NATOMS", comm)
+    natoms = mdi.MDI_Recv(1, mdi.MDI_INT, comm)
+    print(f"NATOMS: {natoms}")
+
+    mdi.MDI_Send_Command("<COORDS", comm)
+    coords = mdi.MDI_Recv(3 * natoms, mdi.MDI_DOUBLE, comm)
+    print(f"COORDS: {coords}")
+
+    mdi.MDI_Send_Command("<ENERGY", comm)
+    energy = mdi.MDI_Recv(1, mdi.MDI_DOUBLE, comm)
+    print(f"ENERGY: {energy}")
+
+    # Adjust the geometry of the molecule
+    print("Sending new coordinates...")
+    coords2 = [coord*1.1 for coord in coords]
+    mdi.MDI_Send_Command(">COORDS", comm)
+    mdi.MDI_Send(coords2, 3 * natoms, mdi.MDI_DOUBLE, comm)
+
+    # Get data from the second geometry of the molecule
+    mdi.MDI_Send_Command("<NATOMS", comm)
+    natoms = mdi.MDI_Recv(1, mdi.MDI_INT, comm)
+    print(f"NATOMS: {natoms}")
+
+    mdi.MDI_Send_Command("<COORDS", comm)
+    coords = mdi.MDI_Recv(3 * natoms, mdi.MDI_DOUBLE, comm)
+    print(f"COORDS: {coords}")
+
+    mdi.MDI_Send_Command("<ENERGY", comm)
+    energy = mdi.MDI_Recv(1, mdi.MDI_DOUBLE, comm)
+    print(f"ENERGY: {energy}")
+
+    # Normal exit
+    mdi.MDI_Send_Command("EXIT", comm)
+
+    return 0
+
+
+if __name__ == "__main__":
+    # Initiate MDI 
+    mdi.MDI_Init("-role DRIVER -name driver -method LINK -plugin_path /repo/build/mopac/build")
+
+    # Launch plugin
+    mdi.MDI_Launch_plugin("mopac", "formic_acid2 -mdi \"-role ENGINE -name mopac -method LINK -plugin_path /repo/build/mopac/build\"", None, driver_callback, None)