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kmlefran · Dec 5, 2023 · 5f02c0d · 5f02c0d
1 parent efe4047
commit 5f02c0d
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/aiida_aimall/calculations.py b/aiida_aimall/calculations.py
@@ -19,7 +19,7 @@ class AimqbCalculation(CalcJob):
     Template:
         parameters = AimqbParameters(parameter_dict={"naat": 2, "nproc": 2, "atlaprhocps": True})
         file=SinglefileData(io.BytesIO(file_string.encode()))
-            File can be wfn, wfx or fchk
+        File can be wfn, wfx or fchk
 
     """
 

diff --git a/aiida_aimall/controllers.py b/aiida_aimall/controllers.py
@@ -9,7 +9,6 @@
 from aiida.orm import Dict, Str
 from aiida.plugins import CalculationFactory, DataFactory, WorkflowFactory
 from aiida_submission_controller import FromGroupSubmissionController
-from pydantic import validator
 
 AimqbParameters = DataFactory("aimall")
 GaussianCalculation = CalculationFactory("gaussianwfx")
@@ -23,7 +22,7 @@ class AimReorSubmissionController(FromGroupSubmissionController):
         parent_group_label: the string of a group label which contains various structures as orm.Str nodes
         group_label: the string of the group to put the GaussianCalculations in
         max_concurrent: maximum number of concurrent processes. Expected behaviour is to set to a large number
-        since we will be submitting to Cedar which will manage
+            since we will be submitting to Cedar which will manage
         code_label: label of code, e.g. gaussian@cedar
 
 

diff --git a/aiida_aimall/parsers.py b/aiida_aimall/parsers.py
@@ -138,6 +138,7 @@ class GaussianWFXParser(Parser):
 
     Parses default cclib output as 'output_parameters' node and separates final SCF
     energy as 'energy_ev' and output structure as 'output_structure' (if applicable)
+
     """
 
     def parse(self, **kwargs):
-Original file line number
+Diff line change
@@ Expand Up / @@ -138,6 +138,7 @@ class GaussianWFXParser(Parser): @@
         Parses default cclib output as 'output_parameters' node and separates final SCF
         energy as 'energy_ev' and output structure as 'output_structure' (if applicable)
         """
         def parse(self, **kwargs):
@@ Expand Down @@