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OptimizableBatch and stress relaxations #718

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@lbluque lbluque commented May 28, 2024

Add functionality to include cell relaxations in structural relaxations for models that implement stress prediction. This PR also enables batch calculations with ASE optimizers.

  • Extends the OCPCalculator to enable stress predictions, and relaxations with ASE filters.
  • Extends core.common.relaxation.ml_relax to enable batch relaxations including stress.
  • Includes a new class OptimizableBatch that can be used with ASE optimizers or with the existing LBFGS implementation
  • Includes a UnitCellOptimizableBatch to allow batch stress relaxations
  • Includes a ExpCellOptimizableBatch to allow batch stress relaxations will do this in a separate PR

TODO

  • Unit tests (missing tests with unit cell relaxation, pending models that can predict stress)

@lbluque lbluque marked this pull request as draft May 28, 2024 19:06
@lbluque lbluque requested a review from mshuaibii August 26, 2024 21:56
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