Just trying to run the tests again. I have modified the MACE recipe in QuAcc to use float32. Hopefully, the datatype error will now go away.

kumaranu · kumaranu · commit eb9bd53e6f35 · 2024-07-09T01:32:14.000-07:00
diff --git a/src/ts_workflow_examples/geodesic_ts_with_hessian/using_mace.py b/src/ts_workflow_examples/geodesic_ts_with_hessian/using_mace.py
@@ -58,7 +58,7 @@ def geodesic_ts_hess_irc_mace(reactant, product, calc_kwargs, logger, clean_up=T
     settings = get_settings()
     settings.CHECK_CONVERGENCE = False
     
-    # Calculation and optimization keyword arguments
+    # ASE Calculator keyword arguments
     calc_kwargs = {
     }
 

Original file line number	Diff line number	Diff line change
`@@ -58,7 +58,7 @@ def geodesic_ts_hess_irc_mace(reactant, product, calc_kwargs, logger, clean_up=T`
`58`	`58`	`settings = get_settings()`
`59`	`59`	`settings.CHECK_CONVERGENCE = False`
`60`	`60`
`61`		`- # Calculation and optimization keyword arguments`
	`61`	`+ # ASE Calculator keyword arguments`
`62`	`62`	`calc_kwargs = {`
`63`	`63`	`}`
`64`	`64`