Got rid of the try except things.

Author: kumaranu

src/ts-workflow-examples/neb_ts_with_hessian/using_mace.py

@@ -10,7 +10,6 @@
 # Constants from TOML file
 REACTANT_XYZ_FILE = config['paths']['reactant']
 PRODUCT_XYZ_FILE = config['paths']['product']
-TAG = config['run']['tag']
 
 # Setup logging
 logging.basicConfig(level=logging.INFO)
@@ -23,69 +22,38 @@
 
 
 def main():
-    try:
-        # Read reactant and product structures
-        reactant = read(REACTANT_XYZ_FILE)
-        product = read(PRODUCT_XYZ_FILE)
-        logger.info("Successfully read reactant and product structures.")
-    except Exception as e:
-        logger.error(f"Error reading reactant and product structures: {e}")
-        return
+    # Read reactant and product structures
+    reactant = read(REACTANT_XYZ_FILE)
+    product = read(PRODUCT_XYZ_FILE)
+    logger.info("Successfully read reactant and product structures.")
 
-    try:
-        # Create NEB job
-        job1 = neb_job(reactant, product, calc_kwargs=calc_kwargs1)
-        job1.update_metadata({"tag": f'neb_{TAG}'})
-        logger.info("Created NEB job.")
-    except Exception as e:
-        logger.error(f"Error creating NEB job: {e}")
-        return
+    # Create NEB job
+    job1 = neb_job(reactant, product, calc_kwargs=calc_kwargs1)
+    logger.info("Created NEB job.")
 
-    try:
-        # Create TS job with custom Hessian
-        job2 = ts_job(job1.output['neb_results']['highest_e_atoms'], use_custom_hessian=True)
-        job2.update_metadata({"tag": f'ts_hess_{TAG}'})
-        logger.info("Created TS job with custom Hessian.")
-    except Exception as e:
-        logger.error(f"Error creating TS job: {e}")
-        return
+    # Create TS job with custom Hessian
+    job2 = ts_job(job1.output['neb_results']['highest_e_atoms'], use_custom_hessian=True)
+    logger.info("Created TS job with custom Hessian.")
 
-    try:
-        # Create IRC job in forward direction
-        job3 = irc_job(job2.output['atoms'], direction='forward', **calc_kwargs1)
-        job3.update_metadata({"tag": f'ircf_hess_{TAG}'})
-        logger.info("Created IRC job in forward direction.")
-    except Exception as e:
-        logger.error(f"Error creating IRC job in forward direction: {e}")
-        return
+    # Create IRC job in forward direction
+    job3 = irc_job(job2.output['atoms'], direction='forward', **calc_kwargs1)
+    logger.info("Created IRC job in forward direction.")
 
-    try:
-        # Create IRC job in reverse direction
-        job4 = irc_job(job2.output['atoms'], direction='reverse', **calc_kwargs1)
-        job4.update_metadata({"tag": f'ircr_hess_{TAG}'})
-        logger.info("Created IRC job in reverse direction.")
-    except Exception as e:
-        logger.error(f"Error creating IRC job in reverse direction: {e}")
-        return
+    # Create IRC job in reverse direction
+    job4 = irc_job(job2.output['atoms'], direction='reverse', **calc_kwargs1)
+    logger.info("Created IRC job in reverse direction.")
 
-    try:
-        # Combine jobs into a flow
-        jobs = [job1, job2, job3, job4]
-        flow = jf.Flow(jobs)
-        logger.info("Jobs combined into a flow.")
-    except Exception as e:
-        logger.error(f"Error combining jobs into a flow: {e}")
-        return
+    # Combine jobs into a flow
+    jobs = [job1, job2, job3, job4]
+    flow = jf.Flow(jobs)
+    logger.info("Jobs combined into a flow.")
 
-    try:
-        # Execute the workflow locally
-        responses = jf.managers.local.run_locally(flow)
-        logger.info("Workflow executed successfully.")
-        logger.info(f"Responses: {responses}")
-    except Exception as e:
-        logger.error(f"Error executing workflow: {e}")
-        return
+    # Execute the workflow locally
+    responses = jf.managers.local.run_locally(flow)
+    logger.info("Workflow executed successfully.")
+    logger.info(f"Responses: {responses}")
 
 
 if __name__ == "__main__":
     main()
+