Add init_walltime input.

So far, the walltime for the initialization `HpBaseWorkChain` was set to 3600 seconds which was hard coded. This might cause some problems on certain HPC partitions, especially the ones for testing. Here, we add the walltime as an input to the `HpParallelizeAtomsWorkChain` and `HpParallelizeQpointsWorkChain`, with a default of 1 hour.

src/aiida_quantumespresso_hp/workflows/hp/parallelize_atoms.py

@@ -24,6 +24,10 @@ def define(cls, spec):
  spec.expose_inputs(HpBaseWorkChain, exclude=('only_initialization', 'clean_workdir'))
  spec.input('parallelize_qpoints', valid_type=orm.Bool, default=lambda: orm.Bool(False))
  spec.input('max_concurrent_base_workchains', valid_type=orm.Int, required=False)
+ spec.input(
+ 'init_walltime', valid_type=int, default=3600, non_db=True,
+ help='The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600).'
+ )
  spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False),
  help='If `True`, work directories of all called calculation will be cleaned at the end of execution.')
  spec.outline(
@@ -56,7 +60,7 @@ def run_init(self):
  inputs = AttributeDict(self.exposed_inputs(HpBaseWorkChain))
  inputs.only_initialization = orm.Bool(True)
  inputs.clean_workdir = self.inputs.clean_workdir
- inputs.hp.metadata.options.max_wallclock_seconds = 3600 # 1 hour is more than enough
+ inputs.hp.metadata.options.max_wallclock_seconds = self.inputs.init_walltime
  inputs.metadata.call_link_label = 'initialization'
 
  node = self.submit(HpBaseWorkChain, **inputs)

src/aiida_quantumespresso_hp/workflows/hp/parallelize_qpoints.py

@@ -30,6 +30,10 @@ def define(cls, spec):
  super().define(spec)
  spec.expose_inputs(HpBaseWorkChain, exclude=('only_initialization', 'clean_workdir'))
  spec.input('max_concurrent_base_workchains', valid_type=orm.Int, required=False)
+ spec.input(
+ 'init_walltime', valid_type=int, default=3600, non_db=True,
+ help='The walltime of the initialization `HpBaseWorkChain` in seconds (default: 3600).'
+ )
  spec.input('clean_workdir', valid_type=orm.Bool, default=lambda: orm.Bool(False),
  help='If `True`, work directories of all called calculation will be cleaned at the end of execution.')
  spec.outline(
@@ -63,7 +67,7 @@ def run_init(self):
  inputs.hp.parameters = orm.Dict(parameters)
  inputs.clean_workdir = self.inputs.clean_workdir
 
- inputs.hp.metadata.options.max_wallclock_seconds = 3600 # 1 hour is more than enough
+ inputs.hp.metadata.options.max_wallclock_seconds = self.inputs.init_walltime
  inputs.metadata.call_link_label = 'initialization'
 
  node = self.submit(HpBaseWorkChain, **inputs)