Always set restart arguments explicitly.

aiida_cp2k/utils/input_generator.py

@@ -213,13 +213,14 @@ def add_ext_restart_section(input_dict, first_snapshot=None):
  if first_snapshot is not None:
  params["MOTION"]["MD"]["REFTRAJ"]["FIRST_SNAPSHOT"] = first_snapshot
  # overwrite the complete EXT_RESTART section if present
- params["EXT_RESTART"] = {"RESTART_FILE_NAME": "./parent_calc/aiida-1.restart"}
- if params["GLOBAL"]["RUN_TYPE"] == "MD":
- params["EXT_RESTART"]["RESTART_DEFAULT"] = ".TRUE."
- params["EXT_RESTART"]["RESTART_COUNTERS"] = ".TRUE."
- params["EXT_RESTART"]["RESTART_POS"] = ".TRUE."
- params["EXT_RESTART"]["RESTART_VEL"] = ".TRUE."
- params["EXT_RESTART"]["RESTART_CELL"] = ".TRUE."
- params["EXT_RESTART"]["RESTART_THERMOSTAT"] = ".TRUE."
- params["EXT_RESTART"]["RESTART_CONSTRAINT"] = ".FALSE."
+ params["EXT_RESTART"] = {
+ "RESTART_FILE_NAME": "./parent_calc/aiida-1.restart",
+ "RESTART_DEFAULT": ".TRUE.",
+ "RESTART_COUNTERS": ".TRUE.",
+ "RESTART_POS": ".TRUE.",
+ "RESTART_VEL": ".TRUE.",
+ "RESTART_CELL": ".TRUE.",
+ "RESTART_THERMOSTAT": ".TRUE.",
+ "RESTART_CONSTRAINT": ".FALSE.",
+ }
  return Dict(params)

aiida_cp2k/workchains/base.py

@@ -95,7 +95,7 @@ def restart_incomplete_calculation(self, calc):
  first_snapshot = int(params['MOTION']['MD']['REFTRAJ']['FIRST_SNAPSHOT']) + calc.outputs.output_trajectory.get_shape('positions')[0]
  except KeyError:
  pass
- params = add_ext_restart_section(params,first_snapshot=first_snapshot)
+ params = add_ext_restart_section(params, first_snapshot=first_snapshot)
 
  self.ctx.inputs.parameters = params # params (new or old ones) that include the necessary restart information.
  self.report(

examples/workchains/example_base_md_reftraj_restart.py

@@ -17,7 +17,6 @@
 from aiida.engine import run
 from aiida.orm import Dict, SinglefileData, load_code
 from aiida.plugins import DataFactory, WorkflowFactory
-from ase import Atoms
 
 Cp2kBaseWorkChain = WorkflowFactory("cp2k.base")
 StructureData = DataFactory("core.structure")