Fix error handler to prevent exceeding niter_max (#54)

Fixes #48 

The binary `hp.x` has an hard coded maximum for `niter_max` of 500, and
the error handler wasn't taking this into account, resulting in calculation failures.
The `convergence_not_reached` handler is now adapted to only change `alpha_mix`. 
`niter_max`, `nmix` and `alpha_mix` are also now sensibly defined in the protocol.

Co-authored-by: Timo Reents <[email protected]>
Co-authored-by: Lorenzo <[email protected]>

src/aiida_quantumespresso_hp/workflows/hp/base.py

@@ -210,10 +210,10 @@ def handle_computing_cholesky(self, _):
 
  @process_handler(priority=410, exit_codes=HpCalculation.exit_codes.ERROR_CONVERGENCE_NOT_REACHED)
  def handle_convergence_not_reached(self, _):
- """Handle `ERROR_CONVERGENCE_NOT_REACHED`: decrease `alpha_mix`, increase `niter_max`, and restart.
+ """Handle `ERROR_CONVERGENCE_NOT_REACHED`: decrease `alpha_mix` and restart.
 
  Since `hp.x` does not support restarting from incomplete calculations, the entire calculation will have to be
- restarted from scratch. By increasing the `niter_max` and decreasing `alpha_mix` there is a chance that the next
+ restarted from scratch. By decreasing `alpha_mix` there is a chance that the next
  run will converge. If these keys are present in the input parameters, they will be scaled by a default factor,
  otherwise, a hardcoded default value will be set that is lower/higher than that of the code's default.
  """
@@ -232,13 +232,6 @@ def handle_convergence_not_reached(self, _):
  parameters[parameter] = 0.20
  changes.append(f'set `{parameter}` to {parameters[parameter]}')
 
- if 'niter_max' in parameters:
- parameters['niter_max'] *= self.defaults.delta_factor_niter_max
- else:
- parameters['niter_max'] = 200
-
- changes.append(f"changed `niter_max` to {parameters['niter_max']}")
-
  if changes:
  self.report(f"convergence not reached: {', '.join(changes)}")
  else:

src/aiida_quantumespresso_hp/workflows/protocols/hp/base.yaml

@@ -11,6 +11,9 @@ default_inputs:
  parameters:
  INPUTHP:
  conv_thr_chi: 5.e-6
+ niter_max: 200
+ nmix: 8
+ alpha_mix(1): 0.4
  qpoints:
  - 2
  - 2

tests/workflows/hp/test_base.py

@@ -96,11 +96,9 @@ def test_handle_unrecoverable_failure(generate_workchain_hp):
 @pytest.mark.parametrize(
  ('inputs', 'expected'),
  (
- ({}, {'alpha_mix(1)': 0.2, 'niter_max': 200}),
- ({'niter_max': 5}, {'alpha_mix(1)': 0.2, 'niter_max': 10}),
- ({'alpha_mix(5)': 0.5}, {'alpha_mix(5)': 0.25, 'niter_max': 200}),
- ({'alpha_mix(5)': 0.5, 'alpha_mix(10)': 0.4}, {'alpha_mix(5)': 0.25, 'alpha_mix(10)': 0.2, 'niter_max': 200}),
- ({'niter_max': 1, 'alpha_mix(2)': 0.3}, {'niter_max': 2, 'alpha_mix(2)': 0.15}),
+ ({}, {'alpha_mix(1)': 0.2}),
+ ({'alpha_mix(5)': 0.5}, {'alpha_mix(5)': 0.25}),
+ ({'alpha_mix(5)': 0.5, 'alpha_mix(10)': 0.4}, {'alpha_mix(5)': 0.25, 'alpha_mix(10)': 0.2}),
  ),
 ) # yapf: disable
 def test_handle_convergence_not_reached(generate_workchain_hp, generate_inputs_hp, inputs, expected):

tests/workflows/protocols/hp/test_base/test_default.yml

@@ -9,7 +9,10 @@ hp:
  withmpi: true
  parameters:
  INPUTHP:
+ alpha_mix(1): 0.4
  conv_thr_chi: 5.0e-06
+ niter_max: 200
+ nmix: 8
  qpoints:
  - - 2
  - 2

tests/workflows/protocols/hp/test_main/test_default.yml

@@ -9,7 +9,10 @@ hp:
  withmpi: true
  parameters:
  INPUTHP:
+ alpha_mix(1): 0.4
  conv_thr_chi: 5.0e-06
+ niter_max: 200
+ nmix: 8
  settings:
  parent_folder_symlink: true
 parallelize_atoms: true

tests/workflows/protocols/test_hubbard/test_default.yml

@@ -10,7 +10,10 @@ hubbard:
  withmpi: true
  parameters:
  INPUTHP:
+ alpha_mix(1): 0.4
  conv_thr_chi: 5.0e-06
+ niter_max: 200
+ nmix: 8
  settings:
  parent_folder_symlink: true
  parallelize_atoms: true