Fix passing energy from VaspWorkChain to ForcesWorkChain

aiida_phonopy/common/utils.py

@@ -598,7 +598,7 @@ def _get_force_set(**forces_dict):
             else:
                 force_sets[num - 1] = forces - forces_0
         elif 'energy' in key:
-            energies[num - 1] = value.get_array('energy')
+            energies[num - 1] = value.get_array('energy')[-1]
 
     return force_sets, energies, forces_0_key, energy_0_key
 

aiida_phonopy/workflows/forces.py

@@ -71,11 +71,19 @@ def _get_energy(outputs, code_string):
 
 @calcfunction
 def get_vasp_energy(energies):
-    """Return VASP energy ArrayData."""
+    """Return VASP energy ArrayData.
+
+    energies is an 1D-array of energies.
+
+    {'electronic_step_energies': True} gives SC energies.
+    {'electronic_step_energies': False} gives last SC energy.
+
+    """
     energy_data = ArrayData()
     ekey = 'energy_extrapolated'
+    energies = energies.get_array(ekey)
     energy_data.set_array('energy', np.array(
-        [energies.get_array(ekey), ], dtype=float))
+        energies, dtype=float))
     energy_data.label = 'energy'
     return energy_data
 

setup.json

@@ -35,6 +35,7 @@
         ],
         "aiida.workflows": [
             "phonopy.phonopy = aiida_phonopy.workflows.phonopy: PhonopyWorkChain",
+            "phonopy.forces = aiida_phonopy.workflows.forces: ForcesWorkChain",
             "phonopy.phono3py = aiida_phonopy.workflows.phono3py: Phono3pyWorkChain",
             "phonopy.iter_ha = aiida_phonopy.workflows.iter_ha: IterHarmonicApprox"
         ]