PhononWorkChain: smearing for magnetic metals

.gitignore

@@ -113,3 +113,4 @@ _aiida_*
 # Autogenerated API docs
 docs/source/reference/api/aiida_vibroscopy
 docs/source/reference/cli
+tox.ini

src/aiida_vibroscopy/workflows/phonons/base.py

@@ -283,6 +283,7 @@ def set_ctx_variables(self):
         parameters = self.inputs.scf.pw.parameters.get_dict()
         nspin = parameters.get('SYSTEM', {}).get('nspin', 1)
         self.ctx.is_magnetic = (nspin != 1)
+        self.ctx.is_insulator = True
         self.ctx.plus_hubbard = False
         self.ctx.old_plus_hubbard = False
 
@@ -365,6 +366,12 @@ def inspect_base_supercell(self):
             self.report(f'base supercell scf failed with exit status {workchain.exit_status}')
             return self.exit_codes.ERROR_FAILED_BASE_SCF
 
+        parameters = workchain.outputs.output_parameters.dict
+        if parameters.occupations == 'smearing':
+            bands = workchain.outputs.output_band
+            fermi_energy = parameters.fermi_energy
+            self.ctx.is_insulator, _ = orm.find_bandgap(bands, fermi_energy=fermi_energy)
+
     def run_forces(self):
         """Run an scf for each supercell with displacements."""
         if self.ctx.plus_hubbard or self.ctx.old_plus_hubbard:
@@ -398,7 +405,7 @@ def run_forces(self):
             parameters.setdefault('SYSTEM', {})
             parameters.setdefault('ELECTRONS', {})
 
-            if self.ctx.is_magnetic:
+            if self.ctx.is_magnetic and self.ctx.is_insulator:
                 parameters['SYSTEM']['occupations'] = 'fixed'
 
                 for name in ('smearing', 'degauss', 'starting_magnetization'):

tests/conftest.py

@@ -454,6 +454,7 @@ def _generate_base_scf_workchain_node(exit_status=0, with_trajectory=False):
 
         # Add output Dict
         parameters = orm.Dict({
+            'occupations': 'fixed',
             'number_of_bands': 5,
             'total_magnetization': 1,
             'volume': 10,

tests/workflows/phonons/test_phonon.py

@@ -88,6 +88,7 @@ def test_setup(generate_workchain_phonon):
     process.setup()
 
     assert process.ctx.is_magnetic == False
+    assert process.ctx.is_insulator == True
     assert process.ctx.plus_hubbard == False
     assert process.ctx.old_plus_hubbard == False
     assert 'preprocess_data' in process.ctx
@@ -212,6 +213,7 @@ def test_inspect_base_supercell(
     process.ctx.scf_supercell_0 = generate_base_scf_workchain_node(exit_status=exit_status)
     result = process.inspect_base_supercell()
     assert result == expected_result
+    assert process.ctx.is_insulator
 
 
 @pytest.mark.usefixtures('aiida_profile')