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Feature&Refactor: Structure symmetrization during relax#3247

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Qianruipku merged 5 commits intodeepmodeling:developfrom
maki49:symrelax
Dec 1, 2023
Merged

Feature&Refactor: Structure symmetrization during relax#3247
Qianruipku merged 5 commits intodeepmodeling:developfrom
maki49:symrelax

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@maki49 maki49 commented Nov 22, 2023

Linked Issue

fix #2901
fix #3115
a first step of #3024

What's changed?

  • pack out 2 sub structs: Lattice and Statistics from UnitCell
  • Symmetry symm from ESolver_FP into UnitCell to make it able to be called in module_relax
  • enable symmetrization in relax and cell-relax to keep the symmetry invariant

@Qianruipku Qianruipku merged commit 486f46c into deepmodeling:develop Dec 1, 2023
@Zhuxuegang2022 Zhuxuegang2022 mentioned this pull request Dec 17, 2023
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@maki49 maki49 deleted the symrelax branch April 17, 2024 02:40
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Bug: cell-relax and SCF problem in symmetry=1 for ferromagnetic system Constraint to preserve spacegroup symmetry during optimisation

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