From 4578bb34b8faad70805cf509605d9330f700b813 Mon Sep 17 00:00:00 2001 From: Anup Kumar Date: Thu, 4 Jul 2024 06:43:48 -0700 Subject: [PATCH] Added script for neb ts no-hess nn --- .../neb_ts_without_hessian/using_newtonnet.py | 8 +------- 1 file changed, 1 insertion(+), 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 index d021f8a..6709315 100644 --- 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: