Expose max_errors and set to 20 for opt and FFopt

Author: samblau

atomate/qchem/fireworks/core.py

@@ -34,6 +34,7 @@ def __init__(
         qchem_input_params=None,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -83,6 +84,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )
@@ -108,6 +110,7 @@ def __init__(
         qchem_input_params=None,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -157,6 +160,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )
@@ -182,6 +186,7 @@ def __init__(
         qchem_input_params=None,
         db_file=None,
         parents=None,
+        max_errors=20,
         **kwargs
     ):
         """
@@ -232,6 +237,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )
@@ -257,6 +263,7 @@ def __init__(
         qchem_input_params=None,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -307,6 +314,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )
@@ -332,6 +340,7 @@ def __init__(
         qchem_input_params=None,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -382,6 +391,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )
@@ -408,6 +418,7 @@ def __init__(
         scan_variables=None,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -467,6 +478,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )
@@ -499,6 +511,7 @@ def __init__(
         scale=1.0,
         db_file=None,
         parents=None,
+        max_errors=20,
         **kwargs
     ):
         """
@@ -586,6 +599,7 @@ def __init__(
                 max_molecule_perturb_scale=max_molecule_perturb_scale,
                 linked=linked,
                 freq_before_opt=freq_before_opt,
+                max_errors=max_errors,
             )
         )
         t.append(
@@ -621,6 +635,7 @@ def __init__(
         scale=1,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -719,6 +734,7 @@ def __init__(
                 transition_state=True,
                 linked=linked,
                 freq_before_opt=freq_before_opt,
+                max_errors=max_errors,
             )
         )
         t.append(
@@ -819,6 +835,7 @@ def __init__(
         qchem_input_params=None,
         db_file=None,
         parents=None,
+        max_errors=5,
         **kwargs
     ):
         """
@@ -871,6 +888,7 @@ def __init__(
                 input_file=input_file,
                 output_file=output_file,
                 max_cores=max_cores,
+                max_errors=max_errors,
                 job_type="normal",
             )
         )

atomate/qchem/fireworks/tests/test_core.py

@@ -72,6 +72,7 @@ def test_SinglePointFW_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=">>max_cores<<",
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -115,6 +116,7 @@ def test_SinglePointFW_not_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=12,
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -149,6 +151,7 @@ def test_OptimizeFW_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=">>max_cores<<",
+                max_errors=20,
                 job_type="normal",
             ).as_dict(),
         )
@@ -192,6 +195,7 @@ def test_OptimizeFW_not_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=12,
+                max_errors=20,
                 job_type="normal",
             ).as_dict(),
         )
@@ -226,6 +230,7 @@ def test_TransitionStateFW_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=">>max_cores<<",
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -271,6 +276,7 @@ def test_TransitionStateFW_not_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=12,
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -309,6 +315,7 @@ def test_FrequencyFW_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=">>max_cores<<",
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -352,6 +359,7 @@ def test_FrequencyFW_not_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=12,
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -391,6 +399,7 @@ def test_FrequencyFlatteningOptimizeFW_defaults(self):
                 max_molecule_perturb_scale=0.3,
                 linked=True,
                 freq_before_opt=False,
+                max_errors=20,
             ).as_dict(),
         )
         self.assertEqual(
@@ -426,6 +435,7 @@ def test_FrequencyFlatteningOptimizeFW_not_defaults(self):
             mode=np.zeros((len(self.act_mol), 3)),
             scale=0.2,
             parents=None,
+            max_errors=20,
         )
         self.assertEqual(
             firework.tasks[0].as_dict(),
@@ -455,6 +465,7 @@ def test_FrequencyFlatteningOptimizeFW_not_defaults(self):
                 max_molecule_perturb_scale=0.2,
                 linked=False,
                 freq_before_opt=True,
+                max_errors=20,
             ).as_dict(),
         )
         self.assertEqual(
@@ -500,6 +511,7 @@ def test_FrequencyFlatteningTransitionStateFW_defaults(self):
                 transition_state=True,
                 freq_before_opt=True,
                 linked=True,
+                max_errors=5,
             ).as_dict(),
         )
         self.assertEqual(
@@ -544,6 +556,7 @@ def test_FrequencyFlatteningTransitionStateFW_not_defaults(self):
             scale=0.2,
             db_file=db_file,
             parents=None,
+            max_errors=5,
         )
         self.assertEqual(
             firework.tasks[0].as_dict(),
@@ -574,6 +587,7 @@ def test_FrequencyFlatteningTransitionStateFW_not_defaults(self):
                 transition_state=True,
                 linked=False,
                 freq_before_opt=False,
+                max_errors=5,
             ).as_dict(),
         )
         self.assertEqual(
@@ -620,6 +634,7 @@ def test_PESScanFW_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=">>max_cores<<",
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -668,6 +683,7 @@ def test_PESScanFW_not_defaults(self):
                 output_file="mol.qout",
                 max_cores=12,
                 job_type="normal",
+                max_errors=5,
             ).as_dict(),
         )
         self.assertEqual(
@@ -752,6 +768,7 @@ def test_CubeAndCritic2FW_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=">>max_cores<<",
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )
@@ -802,6 +819,7 @@ def test_CubeAndCritic2FW_not_defaults(self):
                 input_file="mol.qin",
                 output_file="mol.qout",
                 max_cores=12,
+                max_errors=5,
                 job_type="normal",
             ).as_dict(),
         )