Added an input file for neb ts hess nn

kumaranu · Jul 4, 2024 · 9e2f755 · 9e2f755
1 parent 27f135a
commit 9e2f755
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/src/ts-workflow-examples/neb_ts_with_hessian/inputs_using_newtonnet.py b/src/ts-workflow-examples/neb_ts_with_hessian/inputs_using_newtonnet.py
@@ -0,0 +1,8 @@
+[paths]
+inputs_dir = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed"
+model_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/models/best_model_state.tar"
+settings_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/run_scripts/config0.yml"
+launchpad_file = "/global/homes/k/kumaranu/fw_config/my_launchpad.yaml"
+
+[run]
+tag = "jul1y24c"