Update the extractor the workcchain definition

Author: zhubonan

src/aiida_common_workflows/workflows/relax/abacus/extractors.py

@@ -12,13 +12,12 @@ def get_ts_energy(common_relax_workchain: AbacusCommonRelaxWorkChain) -> float:
     """Return the T * S value of a concluded ``QuantumEspressoCommonRelaxWorkChain``.
 
     Here, T is the fictitious temperature due to the use of smearing and S is the entropy. This "smearing contribution"
-    to the free energy in Quantum ESPRESSO is expressed as -T * S:
+    to the free energy in Abacus  is expressed as -T * S:
 
-        smearing contrib. (-TS)   =      -0.00153866 Ry
+        E_KS(sigma->0)
 
-    And the ``PwParser`` also maintains this sign, i.e. it only converts the units to eV.
-
-    :param common_relax_workchain: ``QuantumEspressoCommonRelaxWorkChain`` for which to extract the smearing energy.
+    This energy is printed at every electronic cycle.
+    :param common_relax_workchain: ``AbacusCommonRelaxWorkChain`` for which to extract the smearing energy.
     :returns: The T*S value in eV.
     """
     if not isinstance(common_relax_workchain, WorkChainNode):
@@ -27,4 +26,4 @@ def get_ts_energy(common_relax_workchain: AbacusCommonRelaxWorkChain) -> float:
         return ValueError('The input workchain is not a `AbacusCommonRelaxWorkChain`')
 
     abacus_relax_wc = common_relax_workchain.base.links.get_outgoing(link_type=LinkType.CALL_WORK).one().node
-    return -abacus_relax_wc.outputs.misc['energy_smearing']
+    return abacus_relax_wc.outputs.misc['ts_contribution']

src/aiida_common_workflows/workflows/relax/abacus/workchain.py

@@ -14,6 +14,8 @@
 def extract_from_misc(misc):
     """Return the total energy and optionally the total magnetization from the given parameters node."""
 
+    # Default to use the free energy (E_KohnSham - TS) since it is consistent with the
+    # forces and is also used by the ACWF verification project
     total_energy = misc.base.attributes.get('total_energy')
     total_magnetization = misc.base.attributes.get('total_magnetization', None)