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Support Pymatgen-style VASP input sets #1649

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a3803be
Support Pymatgen-style VASP input sets
Andrew-S-Rosen Feb 1, 2024
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Update VASP sets
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Andrew-S-Rosen committed Feb 1, 2024
commit a9f0b1e6a5d5729a5ec5531e525d39ad66723c1d
7 changes: 6 additions & 1 deletion src/quacc/recipes/vasp/mp.py
Original file line number Diff line number Diff line change
@@ -2,7 +2,6 @@
Materials Project-compatible recipes.

This set of recipes is meant to be compatible with the Materials Project
Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801

!!! Info

@@ -45,6 +44,8 @@ def mp_metagga_prerelax_job(
Function to pre-relax a structure with Materials Project settings. By default, this
uses a PBEsol pre-relax step.

Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801

Parameters
----------
atoms
@@ -92,6 +93,8 @@ def mp_metagga_relax_job(
Function to relax a structure with Materials Project settings. By default, this uses
an r2SCAN relax step.

Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801

Parameters
----------
atoms
@@ -143,6 +146,8 @@ def mp_relax_flow(
- name: "mp_metagga_relax_job"
- job: [quacc.recipes.vasp.mp.mp_metagga_relax_job][]

Reference: https://doi.org/10.1103/PhysRevMaterials.6.013801

Parameters
----------
atoms
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