Added settings.WORK_FLOW='jobflow' in all the files.

Author: kumaranu

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

@@ -1,8 +1,10 @@
-import logging
 import toml
+import logging
+import jobflow as jf
 from ase.io import read
+from quacc import get_settings
 from quacc.recipes.mace.ts import ts_job, irc_job, geodesic_job
-import jobflow as jf
+
 
 # Load configuration from TOML file
 config = toml.load('inputs_using_mace.toml')
@@ -11,6 +13,9 @@
 REACTANT_XYZ_FILE = config['paths']['reactant']
 PRODUCT_XYZ_FILE = config['paths']['product']
 
+settings = get_settings()
+settings.WORKFLOW_ENGINE = 'jobflow'
+
 # Setup logging
 logging.basicConfig(level=logging.INFO)
 logger = logging.getLogger(__name__)

src/ts-workflow-examples/geodesic_ts_with_hessian/using_newtonnet.py

@@ -23,6 +23,7 @@
 settings = get_settings()
 settings.NEWTONNET_MODEL_PATH = os.getcwd() + MODEL_PATH
 settings.NEWTONNET_CONFIG_PATH = os.getcwd() + SETTINGS_PATH
+settings.WORKFLOW_ENGINE = 'jobflow'
 
 # Calculation and optimization keyword arguments
 calc_kwargs1 = {

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

@@ -1,9 +1,10 @@
 import os
-import logging
 import toml
+import logging
+import jobflow as jf
 from ase.io import read
+from quacc import get_settings
 from quacc.recipes.mace.ts import ts_job, irc_job, geodesic_job
-import jobflow as jf
 
 # Load configuration from TOML file
 config = toml.load('inputs_using_mace.toml')
@@ -12,6 +13,9 @@
 REACTANT_XYZ_FILE = config['paths']['reactant']
 PRODUCT_XYZ_FILE = config['paths']['product']
 
+settings = get_settings()
+settings.WORKFLOW_ENGINE = 'jobflow'
+
 # Setup logging
 logging.basicConfig(level=logging.INFO)
 logger = logging.getLogger(__name__)

src/ts-workflow-examples/geodesic_ts_without_hessian/using_newtonnet.py

@@ -22,6 +22,7 @@
 settings = get_settings()
 settings.NEWTONNET_MODEL_PATH = os.getcwd() + MODEL_PATH
 settings.NEWTONNET_CONFIG_PATH = os.getcwd() + SETTINGS_PATH
+settings.WORKFLOW_ENGINE = 'jobflow'
 
 # Calculation and optimization keyword arguments
 calc_kwargs1 = {

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

@@ -1,8 +1,9 @@
 import toml
 import logging
+import jobflow as jf
 from ase.io import read
+from quacc import get_settings
 from quacc.recipes.mace.ts import ts_job, irc_job, neb_job
-import jobflow as jf
 
 # Load configuration from TOML file
 config = toml.load('inputs_using_mace.toml')
@@ -11,6 +12,9 @@
 REACTANT_XYZ_FILE = config['paths']['reactant']
 PRODUCT_XYZ_FILE = config['paths']['product']
 
+settings = get_settings()
+settings.WORKFLOW_ENGINE = 'jobflow'
+
 # Setup logging
 logging.basicConfig(level=logging.INFO)
 logger = logging.getLogger(__name__)

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

@@ -18,6 +18,7 @@
 settings = get_settings()
 settings.NEWTONNET_MODEL_PATH = os.getcwd() + MODEL_PATH
 settings.NEWTONNET_CONFIG_PATH = os.getcwd() + SETTINGS_PATH
+settings.WORKFLOW_ENGINE = 'jobflow'
 
 # Setup logging
 logging.basicConfig(level=logging.INFO)

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

@@ -1,8 +1,9 @@
-import logging
 import toml
+import logging
+import jobflow as jf
 from ase.io import read
+from quacc import get_settings
 from quacc.recipes.mace.ts import ts_job, irc_job, neb_job
-import jobflow as jf
 
 # Load configuration from TOML file
 config = toml.load('inputs_using_mace.toml')
@@ -11,6 +12,9 @@
 REACTANT_XYZ_FILE = config['paths']['reactant']
 PRODUCT_XYZ_FILE = config['paths']['product']
 
+settings = get_settings()
+settings.WORKFLOW_ENGINE = 'jobflow'
+
 # Setup logging
 logging.basicConfig(level=logging.INFO)
 logger = logging.getLogger(__name__)

src/ts-workflow-examples/neb_ts_without_hessian/using_newtonnet.py

@@ -18,6 +18,7 @@
 settings = get_settings()
 settings.NEWTONNET_MODEL_PATH = os.getcwd() + MODEL_PATH
 settings.NEWTONNET_CONFIG_PATH = os.getcwd() + SETTINGS_PATH
+settings.WORKFLOW_ENGINE = 'jobflow'
 
 # Setup logging
 logging.basicConfig(level=logging.INFO)