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@github-actions github-actions released this 20 Dec 16:52
· 157 commits to master since this release
v0.6.0
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DFTK v0.6.0

Diff since v0.5.15

Note that this release increases the minor version and contains a number of breaking changes:

  • The self_consistent_field and potential_mixing SCF functions now check convergence in the density by default. This means that self_consistent_field(basis; tol=1e-6) now converges until the change in density between subsequent steps is below 1e-6. Before it used to converge until the change in energy was less than tol. To recover the old behaviour use self_consistent_field(basis; is_converged=DFTK.ScfConvergenceEnergy(tol)). (#800)

  • The load_lattice, load_atoms and load_positions functions are now deprecated and will be removed in DFTK 0.6.1. Users are advised to use AtomsIO for the purpose of loading structures from external files. See https://docs.dftk.org/v0.6/examples/atomsbase/ and https://github.com/mfherbst/AtomsIO.jl for examples.

  • Instead of using NLSolve's Anderson acceleration we have switched to a built-in implementation, which we found more stable in practice. (#791)
    The NLSolve-been approach has been removed completely.

  • The deprecated G_to_r and r_to_G functions for FFTs have now been removed in favour of ifft, fft and similar. (#804)

  • The deprecated n_bands and n_ep_extra arguments from self_consistent_field have now been removed. (#804)

Closed issues:

  • Struct for atoms (#118)
  • GPU discussion (#350)
  • SCF default tolerance should be on the density (#780)
  • Run GPU CI only after activation (#803)

Merged pull requests:

Contributors

carstenbauer, mfherbst, and 2 other contributors
Assets 2
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