Add legacy protocol to compare result with SSSP 1.0

Author: unkcpz

src/aiida_sssp_workflow/protocol/convergence.yml

@@ -69,6 +69,42 @@ fine:
         scale_count: 7
         scale_increment: 0.02
 
+legacy:
+    name: legacy
+    description: The legacy protocol from old SSSP 1.x
+
+    base:   # base parameters is inherit by other process
+        occupations: smearing
+        degauss: 0.02   # balanced protocol of qe -> gabriel
+        smearing: cold
+        conv_thr_per_atom: 1.0e-8
+        kpoints_distance: 0.4  # balanced protocol of qe -> gabriel
+        mixing_beta: 0.4
+
+    cohesive_energy:
+        atom_smearing: gaussian
+        vacuum_length: 12.0
+
+    phonon_frequencies:
+        qpoints_list:
+            - [0.5, 0.5, 0.5]
+        epsilon: false
+        tr2_ph: 1.0e-12
+        diagonalization: cg
+
+    pressure:
+        scale_count: 7
+        scale_increment: 0.02
+
+    bands:
+        init_nbands_factor: 3.0
+        fermi_shift: 10.0
+
+    eos:
+        scale_count: 7
+        scale_increment: 0.02
+
+
 test:
     name: test-only
     description: Protocol to run test of workflow.

src/aiida_sssp_workflow/workflows/convergence/phonon_frequencies.py

@@ -187,12 +187,14 @@ def compute_xy(
     ys_relative_diff = []
     ys_omega_max = []
     ys_relative_max_diff = []
+    ys_absolute_max_diff = []
     for node_point in report.convergence_list:
         if node_point.exit_status != 0:
             # TODO: log to a warning file for where the node is not finished_okay
             continue
 
         x = node_point.wavefunction_cutoff
+
         xs.append(x)
 
         node = orm.load_node(node_point.uuid)
@@ -207,7 +209,6 @@ def compute_xy(
         relative_diff = np.sqrt(np.mean((diffs / weights) ** 2))
 
         omega_max = np.amax(y_p)
-        absolute_diff = np.mean(diffs)
         absolute_max_diff = np.amax(diffs)
         relative_max_diff = np.amax(np.abs(diffs / weights))
 
@@ -230,12 +231,14 @@ def compute_xy(
         ys_relative_diff.append(relative_diff)
         ys_omega_max.append(omega_max)
         ys_relative_max_diff.append(relative_max_diff)
+        ys_absolute_max_diff.append(absolute_max_diff)
 
     return {
         "xs": xs,
         "ys": ys_relative_diff,
         "ys_relative_diff": ys_relative_diff,
         "ys_omega_max": ys_omega_max,
+        "ys_absolute_max_diff": ys_absolute_max_diff,
         "ys_relative_max_diff": ys_relative_max_diff,
         "metadata": {
             "unit_default": "%",