[Diff since v0.5.15](https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.15...v0.6.0) 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:** - Bugfix for computations of `δψ` and supercells (#775) (@epolack) - Switch default scf solver to builtin Anderson (#791) (@epolack) - Add developper documentation for GPU computations (#793) (@GVigne) - Correct PW parameterization comment (#795) (@epolack) - Add GPU CI via gitlab (#796) (@mfherbst) - Switch to density tolerance by default (#800) (@mfherbst) - Make cigpu badge a link to ci pipelines in gitlab (#801) (@carstenbauer) - Rely on AtomsIO for structure parsing (#802) (@mfherbst) - Remove deprecated features (#804) (@mfherbst)