WIP refactoring phonon convergence test

aiidateam · Jun 10, 2024 · fad95fc · fad95fc
1 parent 66da802
commit fad95fc
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Showing 12 changed files with 284 additions and 308 deletions.
diff --git a/src/aiida_sssp_workflow/protocol/convergence.yml b/src/aiida_sssp_workflow/protocol/convergence.yml
@@ -19,7 +19,8 @@ balanced:
         qpoints_list:
             - [0.5, 0.5, 0.5]
         epsilon: false
-        tr2_ph: 1.0e-16
+        tr2_ph: 1.0e-12
+        diagonalization: cg
 
     pressure:
         scale_count: 7
@@ -28,8 +29,6 @@ balanced:
     bands:
         init_nbands_factor: 3.0
         fermi_shift: 10.0
-        kpoints_distance_scf: 0.15
-        kpoints_distance_bands: 0.15
 
     eos:
         scale_count: 7
@@ -55,7 +54,8 @@ fine:
         qpoints_list:
             - [0.5, 0.5, 0.5]
         epsilon: false
-        tr2_ph: 1.0e-16
+        tr2_ph: 1.0e-12
+        diagonalization: cg
 
     pressure:
         scale_count: 7
@@ -64,8 +64,6 @@ fine:
     bands:
         init_nbands_factor: 3.0
         fermi_shift: 10.0
-        kpoints_distance_scf: 0.15
-        kpoints_distance_bands: 0.15
 
     eos:
         scale_count: 7
@@ -91,7 +89,8 @@ acwf:
         qpoints_list:
             - [0.5, 0.5, 0.5]
         epsilon: false
-        tr2_ph: 1.0e-16
+        tr2_ph: 1.0e-14
+        diagonalization: cg
 
     pressure:
         scale_count: 7
@@ -100,8 +99,6 @@ acwf:
     bands:
         init_nbands_factor: 3.0
         fermi_shift: 10.0
-        kpoints_distance_scf: 0.15
-        kpoints_distance_bands: 0.15
 
     eos:
         scale_count: 7
@@ -127,7 +124,8 @@ test:
         qpoints_list:
             - [0.5, 0.5, 0.5]
         epsilon: false
-        tr2_ph: 1.0e-5
+        tr2_ph: 1.0e-6
+        diagonalization: cg
 
     pressure:
         scale_count: 5
@@ -136,8 +134,6 @@ test:
     bands:
         init_nbands_factor: 3.0
         fermi_shift: 10.0
-        kpoints_distance_scf: 0.5
-        kpoints_distance_bands: 0.25
 
     eos:
         scale_count: 5

diff --git a/src/aiida_sssp_workflow/workflows/convergence/_base.py b/src/aiida_sssp_workflow/workflows/convergence/_base.py
@@ -225,6 +225,16 @@ def get_builder(
         builder = super().get_builder()
         builder.protocol = orm.Str(protocol)
 
+        # Set the default label and description
+        # The default label is set to be the base file name of PP
+        # The description include which configuration and which protocol is using.
+        builder.metadata.label = (
+            pseudo.filename if isinstance(pseudo, UpfData) else pseudo.name
+        )
+        builder.metadata.description = (
+            f"Run on protocol '{protocol}' and configuration '{configuration}'"
+        )
+
         if isinstance(pseudo, Path):
             builder.pseudo = UpfData.get_or_create(pseudo)
         else:

diff --git a/src/aiida_sssp_workflow/workflows/convergence/bands.py b/src/aiida_sssp_workflow/workflows/convergence/bands.py
@@ -114,7 +114,7 @@ def prepare_evaluate_builder(self, ecutwfc, ecutrho):
         builder.scf.pw["parameters"] = orm.Dict(scf_pw_parameters)
         builder.scf.pw["parallelization"] = self.inputs.parallelization
         builder.scf.pw["metadata"]["options"] = self.inputs.mpi_options.get_dict()
-        builder.scf.kpoints_distance = orm.Float(protocol["kpoints_distance_scf"])
+        builder.scf.kpoints_distance = orm.Float(protocol["kpoints_distance"])
 
         # For band pw calculation
         bands_pw_parameters = {
@@ -141,7 +141,7 @@ def prepare_evaluate_builder(self, ecutwfc, ecutrho):
         builder.bands.pw["metadata"]["options"] = self.inputs.mpi_options.get_dict()
 
         # Generic
-        builder.kpoints_distance_bands = orm.Float(protocol["kpoints_distance_bands"])
+        builder.kpoints_distance_bands = orm.Float(protocol["kpoints_distance"])
         builder.init_nbands_factor = orm.Float(protocol["init_nbands_factor"])
         builder.fermi_shift = orm.Float(protocol["fermi_shift"])
         builder.run_band_structure = orm.Bool(False)