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Add missing elements to MPScanRelaxSet PBE .54 potentials #2316

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Dec 3, 2021
Merged

Add missing elements to MPScanRelaxSet PBE .54 potentials #2316

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3ee8c32
Add missing elements to MPScanRelaxSet PBE potentials
Andrew-S-Rosen Dec 3, 2021
264fb3d
Update code comment in MPScanRelaxSet
Andrew-S-Rosen Dec 3, 2021
f376ed3
Update MPScanRelaxSet hash
Andrew-S-Rosen Dec 3, 2021
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12 changes: 10 additions & 2 deletions pymatgen/io/vasp/MPSCANRelaxSet.yaml
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
# Default VASP settings for calculations in the Materials Project
# using the Strongly Constrained and Appropriately Normed (SCAN)
# functional.
# using the Regularized-Restored Strongly Constrained and Appropriately
# Normed functional (r2SCAN).
PARENT: VASPIncarBase
INCAR:
ALGO: ALL
Expand Down Expand Up @@ -29,8 +29,10 @@ POTCAR:
Ac: Ac
Ag: Ag
Al: Al
Am: Am
Ar: Ar
As: As
At: At
Au: Au
B: B
Ba: Ba_sv
Expand All @@ -41,7 +43,9 @@ POTCAR:
Ca: Ca_sv
Cd: Cd
Ce: Ce
Cf: Cf
Cl: Cl
Cm: Cm
Co: Co
Cr: Cr_pv
Cs: Cs_sv
Expand All @@ -51,6 +55,7 @@ POTCAR:
Eu: Eu
F: F
Fe: Fe_pv
Fr: Fr_sv
Ga: Ga_d
Gd: Gd
Ge: Ge_d
Expand Down Expand Up @@ -84,12 +89,15 @@ POTCAR:
Pb: Pb_d
Pd: Pd
Pm: Pm_3
Po: Po_d
Pr: Pr_3
Pt: Pt
Pu: Pu
Ra: Ra_sv
Rb: Rb_sv
Re: Re_pv
Rh: Rh_pv
Rn: Rn
Ru: Ru_pv
S: S
Sb: Sb
Expand Down
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/tests/test_sets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,7 @@ def test_sets_changed(self):
"MVLRelax52Set.yaml": "eb538ffb45c0cd13f13df48afc1e71c44d2e34b2",
"MPHSERelaxSet.yaml": "2bb969e64b57ff049077c8ec10e64f94c9c97f42",
"VASPIncarBase.yaml": "19762515f8deefb970f2968fca48a0d67f7964d4",
"MPSCANRelaxSet.yaml": "2604952d387f6531bfc37641ac3b1ffcce9f1bc1",
"MPSCANRelaxSet.yaml": "dfa9fee19178cb38c6a121ce6096db40693478e8",
"MPRelaxSet.yaml": "4ea97d776fbdc7e168036f73e9176012a56c0a45",
"MITRelaxSet.yaml": "1a0970f8cad9417ec810f7ab349dc854eaa67010",
"vdW_parameters.yaml": "66541f58b221c8966109156f4f651b2ca8aa76da",
Expand Down