Added script for neb ts no-hess nn

kumaranu · Jul 4, 2024 · 4578bb3 · 4578bb3
1 parent 6a4a4ff
commit 4578bb3
Showing 1 changed file with 1 addition and 7 deletions.
diff --git a/src/ts-workflow-examples/neb_ts_without_hessian/using_newtonnet.py b/src/ts-workflow-examples/neb_ts_without_hessian/using_newtonnet.py
@@ -13,7 +13,6 @@
 PRODUCT_XYZ_FILE = config['paths']['product']
 MODEL_PATH = config['paths']['model_path']
 SETTINGS_PATH = config['paths']['settings_path']
-LAUNCHPAD_FILE = config['paths']['launchpad_file']
 TAG = config['run']['tag']
 
 # Setup logging
@@ -26,11 +25,6 @@
     'settings_path': SETTINGS_PATH,
     'hess_method': None,
 }
-calc_kwargs2 = {
-    'model_path': MODEL_PATH,
-    'settings_path': SETTINGS_PATH,
-    'hess_method': 'autograd',
-}
 
 def main():
     try:
@@ -53,7 +47,7 @@ def main():
 
     try:
         # Create TS job with custom Hessian
-        job2 = ts_job(job1.output['neb_results']['highest_e_atoms'], use_custom_hessian=True, **calc_kwargs2)
+        job2 = ts_job(job1.output['neb_results']['highest_e_atoms'], use_custom_hessian=True, **calc_kwargs1)
         job2.update_metadata({"tag": f'ts_hess_{TAG}'})
         logger.info("Created TS job with custom Hessian.")
     except Exception as e: