add comments to input set YAMLs with date of change for Yb_2->Yb_3 an…

…d link to GH issue as suggested in #2969 (comment)
materialsproject · May 2, 2023 · a8cd0f7 · a8cd0f7
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commit a8cd0f7
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diff --git a/pymatgen/io/vasp/MPAbsorptionSet.yaml b/pymatgen/io/vasp/MPAbsorptionSet.yaml
@@ -110,6 +110,8 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
   Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MPHSERelaxSet.yaml b/pymatgen/io/vasp/MPHSERelaxSet.yaml
@@ -109,6 +109,8 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
   Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MPRelaxSet.yaml b/pymatgen/io/vasp/MPRelaxSet.yaml
@@ -168,6 +168,8 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
   Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/pymatgen/io/vasp/MPSCANRelaxSet.yaml
@@ -120,6 +120,8 @@ POTCAR:
   W: W_sv
   Xe: Xe
   Y: Y_sv
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
   Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MVLGWSet.yaml b/pymatgen/io/vasp/MVLGWSet.yaml
@@ -106,6 +106,8 @@ POTCAR:
   W: W_sv_GW
   Xe: Xe_GW
   Y: Y_sv_GW
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
   Yb: Yb_3
   Zn: Zn_sv_GW
   Zr: Zr_sv_GW
diff --git a/pymatgen/io/vasp/MVLRelax52Set.yaml b/pymatgen/io/vasp/MVLRelax52Set.yaml
@@ -174,6 +174,8 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
   Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv