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Lattice Optimization #8

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CedricTravelletti wants to merge 29 commits intoJuliaMolSim:mainJuliaMolSim/GeometryOptimization.jl:mainfrom epfl-matmat:latticeepfl-matmat/GeometryOptimization.jl:latticeCopy head branch name to clipboard

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Commits

Commits on Jan 12, 2024

• Tests for the AtomsBase interface.

  CedricTravelletti

  committed
  9dd9801

Commits on Jan 15, 2024

• Added state updating procedure.

  CedricTravelletti

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  c2b81f0

Commits on Jan 16, 2024

• Implemented lattice optimization.

  CedricTravelletti

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  f699d36

• Unit cell optimization works.

  CedricTravelletti

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  36ad6c1

Commits on Jan 24, 2024

• Apply strain to system.

  CedricTravelletti

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  b72bf35

Commits on Jan 26, 2024

• Fixed transpose in strain. Added test for strain.

  CedricTravelletti

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  dacdeaf

• Strain from deformation and corresponding tests.

  CedricTravelletti

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  572598d

Commits on Jan 29, 2024

• Correct parametrization of strain in lattice optimization.

  CedricTravelletti

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  4e41c60

• Verification example on silicium.

  CedricTravelletti

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  4517e6b

Commits on Feb 1, 2024

• Now translating forces and stresses back to original cell during optimization.

  CedricTravelletti

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  e113328

• Set position with strain now also applies it to the atoms.

  CedricTravelletti

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  442f505

• Updated Project.toml

  CedricTravelletti

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  3c3a844

Commits on Feb 19, 2024

• Modified examples.

  CedricTravelletti

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  24b2771

• Merge branch 'main' into lattice

  CedricTravelletti

  authored
  1f5cf85

• Bumped version

  CedricTravelletti

  authored
  a724e00

Commits on Mar 9, 2024

• Fixed cell updating and tests.

  CedricTravelletti

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  1a3d9c3

• Fixed formatting.

  CedricTravelletti

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  2079a6e

• Added matrix_to_bbox.

  CedricTravelletti

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  0947b2b

• Removed DFTK-dependent updating of the calculator.

  CedricTravelletti

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  551ee5a

• Adapted to new calculator state handling.

  CedricTravelletti

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  205b149

Commits on Mar 11, 2024

• Updated Project.toml

  CedricTravelletti

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  a0312d3

Commits on Mar 18, 2024

• Adding Manifest to repo for now, to ensure tests use correct revisions across packages.

  CedricTravelletti

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  06679ee

Commits on Mar 19, 2024

• Modified examples

  CedricTravelletti

  committed
  e3a8b02

• Updated examples.

  CedricTravelletti

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  b2d33fe

Commits on Mar 25, 2024

• Switched to natural units for the inside of the optimization loop.

  CedricTravelletti

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  fa82d3c

Commits on Mar 26, 2024

• Changed Manifest to track correct revision.

  CedricTravelletti

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  39c54d4

• Merge branch 'lattice' of github.com:CedricTravelletti/GeometryOptimization.jl into lattice

  CedricTravelletti

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  6d5edcf

Commits on Sep 3, 2024

• Bugfix and looser compat to allow working with CovarianceFunctions.jl

  CedricTravelletti

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  6697e22

Commits on Sep 4, 2024

• Modififed Project.toml

  CedricTravelletti

  committed
  3370277