Protocols: add relax_type to the get_builder_from_protocol

This argument is directly passed to the input of the `PwRelaxWorkChain` with the exact same name.
aiidateam · Dec 10, 2020 · f076bfa · f076bfa
1 parent 6b2373b
commit f076bfa
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Showing 5 changed files with 15 additions and 5 deletions.
diff --git a/aiida_quantumespresso/workflows/protocols/pw/relax.yaml b/aiida_quantumespresso/workflows/protocols/pw/relax.yaml
@@ -2,7 +2,7 @@ default_inputs:
  clean_workdir: True
  max_meta_convergence_iterations: 5
  meta_convergence: True
- relaxation_scheme: vc-relax
+ relax_type: atoms_cell
  volume_convergence: 0.02
  base:
  pw:

diff --git a/aiida_quantumespresso/workflows/pw/relax.py b/aiida_quantumespresso/workflows/pw/relax.py
@@ -130,7 +130,7 @@ def get_builder_from_protocol(cls, code, structure, protocol=None, overrides=Non
  builder.clean_workdir = orm.Bool(inputs['clean_workdir'])
  builder.max_meta_convergence_iterations = orm.Int(inputs['max_meta_convergence_iterations'])
  builder.meta_convergence = orm.Bool(inputs['meta_convergence'])
- builder.relaxation_scheme = orm.Str(inputs['relaxation_scheme'])
+ builder.relax_type = orm.Str(inputs['relax_type'])
  builder.volume_convergence = orm.Float(inputs['volume_convergence'])
 
  return builder

diff --git a/tests/workflows/protocols/pw/test_bands.py b/tests/workflows/protocols/pw/test_bands.py
@@ -4,7 +4,7 @@
 
 from aiida.engine import ProcessBuilder
 
-from aiida_quantumespresso.common.types import ElectronicType, SpinType
+from aiida_quantumespresso.common.types import ElectronicType, RelaxType, SpinType
 from aiida_quantumespresso.workflows.pw.bands import PwBandsWorkChain
 
 
@@ -63,3 +63,13 @@ def test_spin_type(fixture_code, generate_structure):
  parameters = namespace['pw']['parameters'].get_dict()
  assert parameters['SYSTEM']['nspin'] == 2
  assert parameters['SYSTEM']['starting_magnetization'] == {'Si': 0.1}
+
+
+def test_relax_type(fixture_code, generate_structure):
+ """Test ``PwBandsWorkChain.get_builder_from_protocol`` overriding 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
diff --git a/tests/workflows/protocols/pw/test_bands/test_default.yml b/tests/workflows/protocols/pw/test_bands/test_default.yml
@@ -66,7 +66,7 @@ relax:
  Si: Si<md5=b8624bea1910ebe720dc5977d5a73a7d>
  max_meta_convergence_iterations: 5
  meta_convergence: true
- relaxation_scheme: vc-relax
+ relax_type: atoms_cell
  volume_convergence: 0.02
 scf:
  kpoints_distance: 0.15

diff --git a/tests/workflows/protocols/pw/test_relax/test_default.yml b/tests/workflows/protocols/pw/test_relax/test_default.yml
@@ -67,6 +67,6 @@ base_final_scf:
 clean_workdir: true
 max_meta_convergence_iterations: 5
 meta_convergence: true
-relaxation_scheme: vc-relax
+relax_type: atoms_cell
 structure: Si2
 volume_convergence: 0.02