Fix tests for RelaxType

aiida_quantumespresso/cli/workflows/pw/relax.py

@@ -49,7 +49,6 @@ def launch_workflow(
  from aiida.plugins import WorkflowFactory
  from qe_tools import CONSTANTS
 
- from aiida_quantumespresso.common.types import RelaxType
  from aiida_quantumespresso.utils.resources import get_default_options, get_automatic_parallelization_options
 
  builder = WorkflowFactory('quantumespresso.pw.relax').get_builder()
@@ -81,7 +80,6 @@ def launch_workflow(
  raise click.BadParameter(str(exception))
 
  builder.structure = structure
- builder.relax_type = Str(RelaxType.ATOMS.value)
  builder.base.kpoints_distance = Float(kpoints_distance)
  builder.base.pw.code = code
  builder.base.pw.pseudos = pseudo_family.get_pseudos(structure=structure)

aiida_quantumespresso/workflows/protocols/pw/relax.yaml

@@ -2,7 +2,6 @@ default_inputs:
  clean_workdir: True
  max_meta_convergence_iterations: 5
  meta_convergence: True
- relax_type: atoms_cell
  volume_convergence: 0.02
  base:
  pw:

tests/workflows/protocols/pw/test_bands.py

@@ -66,10 +66,11 @@ def test_spin_type(fixture_code, generate_structure):
 
 
 def test_relax_type(fixture_code, generate_structure):
- """Test ``PwBandsWorkChain.get_builder_from_protocol`` overriding the ``relax_type`` input."""
+ """Test ``PwBandsWorkChain.get_builder_from_protocol`` setting the ``relax_type`` input."""
  code = fixture_code('quantumespresso.pw')
  structure = generate_structure()
 
- overrides = {'relax': {'relax_type': RelaxType.NONE.value}}
- builder = PwBandsWorkChain.get_builder_from_protocol(code, structure, overrides=overrides)
- assert builder.relax['relax_type'].value == RelaxType.NONE.value
+ builder = PwBandsWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.NONE)
+ assert builder.relax['base']['pw']['parameters']['CONTROL']['calculation'] == 'scf'
+ with pytest.raises(KeyError):
+ builder.relax['base']['pw']['parameters']['CELL'] # pylint: disable=pointless-statement

tests/workflows/protocols/pw/test_bands/test_default.yml

@@ -44,9 +44,10 @@ relax:
  withmpi: true
  parameters:
  CELL:
+ cell_dofree: all
  press_conv_thr: 0.5
  CONTROL:
- calculation: scf
+ calculation: vc-relax
  etot_conv_thr: 2.0e-05
  forc_conv_thr: 0.0001
  tprnfor: true
@@ -66,7 +67,6 @@ relax:
  Si: Si<md5=57fa15d98af99972c7b7aa5c179b0bb8>
  max_meta_convergence_iterations: 5
  meta_convergence: true
- relax_type: atoms_cell
  volume_convergence: 0.02
 scf:
  kpoints_distance: 0.15

tests/workflows/protocols/pw/test_relax.py

@@ -65,10 +65,50 @@ def test_spin_type(fixture_code, generate_structure):
  assert parameters['SYSTEM']['starting_magnetization'] == {'Si': 0.1}
 
 
-@pytest.mark.parametrize('relax_type', RelaxType)
-def test_relax_type(fixture_code, generate_structure, relax_type):
- """Docs."""
+def test_relax_type(fixture_code, generate_structure):
+ """Test ``PwRelaxWorkChain.get_builder_from_protocol`` with ``spin_type`` keyword."""
  code = fixture_code('quantumespresso.pw')
  structure = generate_structure()
- builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, overrides={'relax_type': relax_type.value})
- assert builder.relax_type.value == relax_type.value
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.NONE)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'scf'
+ with pytest.raises(KeyError):
+ builder.base['pw']['parameters']['CELL'] # pylint: disable=pointless-statement
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'relax'
+ with pytest.raises(KeyError):
+ builder.base['pw']['parameters']['CELL'] # pylint: disable=pointless-statement
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.VOLUME)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
+ assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'volume'
+ assert builder.base['pw']['settings'].get_dict() == {'FIXED_COORDS': [[True, True, True], [True, True, True]]}
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.SHAPE)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
+ assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'shape'
+ assert builder.base['pw']['settings'].get_dict() == {'FIXED_COORDS': [[True, True, True], [True, True, True]]}
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.CELL)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
+ assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'all'
+ assert builder.base['pw']['settings'].get_dict() == {'FIXED_COORDS': [[True, True, True], [True, True, True]]}
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS_VOLUME)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
+ assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'volume'
+ with pytest.raises(KeyError):
+ builder.base['pw']['settings'] # pylint: disable=pointless-statement
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS_SHAPE)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
+ assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'shape'
+ with pytest.raises(KeyError):
+ builder.base['pw']['settings'] # pylint: disable=pointless-statement
+
+ builder = PwRelaxWorkChain.get_builder_from_protocol(code, structure, relax_type=RelaxType.ATOMS_CELL)
+ assert builder.base['pw']['parameters']['CONTROL']['calculation'] == 'vc-relax'
+ assert builder.base['pw']['parameters']['CELL']['cell_dofree'] == 'all'
+ with pytest.raises(KeyError):
+ builder.base['pw']['settings'] # pylint: disable=pointless-statement

tests/workflows/protocols/pw/test_relax/test_default.yml

@@ -11,9 +11,10 @@ base:
  withmpi: true
  parameters:
  CELL:
+ cell_dofree: all
  press_conv_thr: 0.5
  CONTROL:
- calculation: scf
+ calculation: vc-relax
  etot_conv_thr: 2.0e-05
  forc_conv_thr: 0.0001
  tprnfor: true
@@ -67,6 +68,5 @@ base_final_scf:
 clean_workdir: true
 max_meta_convergence_iterations: 5
 meta_convergence: true
-relax_type: atoms_cell
 structure: Si2
 volume_convergence: 0.02