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

…d link to GH issue
materialsproject · May 2, 2023 · ac6b1b0 · ac6b1b0
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commit ac6b1b0
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diff --git a/src/atomate2/vasp/sets/BaseMPGGASet.yaml b/src/atomate2/vasp/sets/BaseMPGGASet.yaml
@@ -199,6 +199,8 @@ 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/src/atomate2/vasp/sets/BaseVaspSet.yaml b/src/atomate2/vasp/sets/BaseVaspSet.yaml
@@ -213,6 +213,8 @@ 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