Enforced multirun = False for Proton energy FW and changed function name in test_core

Author: rdguha1995

atomate/qchem/firetasks/parse_outputs.py

@@ -136,8 +136,6 @@ class ProtCalcToDb(FiretaskBase):
         additional_fields (dict): dict of additional fields to add
         db_file (str): path to file containing the database credentials.
             Supports env_chk. Default: write data to JSON file.
-        multirun (bool): Whether the job to parse includes multiple
-            calculations in one input / output pair.
         runs (list): Series of file suffixes that the Drone should look for
             when parsing output.
     """
@@ -151,7 +149,6 @@ class ProtCalcToDb(FiretaskBase):
         "output_file_H2",
         "additional_fields",
         "db_file",
-        "multirun",
         "runs",
     ]
 
@@ -166,7 +163,6 @@ def run_task(self, fw_spec):
         output_file_H0 = self.get("output_file_H0", "H0.qout")
         input_file_H2 = self.get("input_file_H2", "H2_plus.qin")
         output_file_H2 = self.get("output_file_H2", "H2_plus.qout")
-        multirun = self.get("multirun", False)
         runs = self.get("runs", None)
 
         # parse the QChem directory
@@ -181,14 +177,14 @@ def run_task(self, fw_spec):
             path=calc_dir,
             input_file=input_file_H0,
             output_file=output_file_H0,
-            multirun=multirun,
+            multirun=False,
         )
 
         task_doc_2 = drone.assimilate(
             path=calc_dir,
             input_file=input_file_H2,
             output_file=output_file_H2,
-            multirun=multirun,
+            multirun=False,
         )
 
         task_doc_clean = task_doc_1

atomate/qchem/fireworks/tests/test_core.py

@@ -136,7 +136,7 @@ def test_SinglePointFW_not_defaults(self):
         self.assertEqual(firework.parents, [])
         self.assertEqual(firework.name, "special single point")
 
-    def test_ProtonEnergyFW_not_defaults(self):
+    def test_ProtonEnergyFW(self):
         H_site = Site("H", [0.0, 0.0, 0.0])
         H_site_inf = Site("H", [100000.0, 0.0, 0.0])
         H0_atom = Molecule.from_sites([H_site])