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Avoid full instantiation
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@mfherbst
mfherbst committed Dec 20, 2022
1 parent 8bfd295 commit 85fb08d
Showing 1 changed file with 1 addition and 7 deletions.
8 changes: 1 addition & 7 deletions docs/make.jl
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Expand Up @@ -196,13 +196,7 @@ makedocs(;

# Dump files for managing dependencies in binder
if CONTINUOUS_INTEGRATION && DFTKBRANCH == "master"
cd(BUILDPATH) do
# Install Julia dependencies into build
Pkg.activate(".")
Pkg.add(Pkg.PackageSpec(url="https://" * DFTKREPO, rev=DFTKREV))
cp(joinpath(@__DIR__, "Project.toml"), joinpath(BUILDPATH, "Project.toml"), force=true)
end
Pkg.activate(@__DIR__) # Back to Literate / Documenter environment
cp(joinpath(@__DIR__, "Project.toml"), joinpath(BUILDPATH, "Project.toml"), force=true)
end

# Deploy docs to gh-pages branch
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2 comments on commit 85fb08d

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Release notes:

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)). (Switch to density tolerance by default #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. (Switch default scf solver to builtin Anderson #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. (Remove deprecated features #804)

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

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Registration pull request created: JuliaRegistries/General/74410

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.6.0 -m "<description of version>" 85fb08dd2c9bcd442d53bd3d3adc02e6ce280b5e
git push origin v0.6.0

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