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The model_LDA, model_PBE and model_SCAN functions are now deprecated and will be removed in a later DFTK version. Use model_DFT(system; functionals=LDA(), kwargs...) or similar (functionals=PBE(), functionals=SCAN()) (Drop deprecated features and a round of docs updating #994).
The model_DFT syntax with an array of functionals in the last argument is deprecated and will be removed in a later DFTK version. Instead of model_DFT(system, [:lda_x]; kwargs...) use model_DFT(system; functionals=[:lda_x], kwargs...) (Drop deprecated features and a round of docs updating #994)
The model constructors in combination with AtomsBase systems no longer respect the :pseudopotential atom keys. To specify the pseudopotentials in combination with the AtomsBase interface now use the pseudopotentials keyword argument of the model constructors. E.g. instead of running system = attach_psp(system; Si="hgh/lda/si-q4"); model = model_DFT(system; kwargs...) use model = model_DFT(system; pseudopotentials=Dict(:Si => "hgh/lda/si-q4")). Note that the new PseudoPotentialData.PseudoFamily objects can also be passed as values to the pseudopotentials keywords, which is often simpler. (Use PseudoPotentialData.jl instead of Artifacts #1020)
The attach_psp function has been removed due to the above change. Use the new model_DFT(system; pseudopotential=Dict(:Si => "hgh/lda/si-q4"), kwargs...) syntax instead. (Use PseudoPotentialData.jl instead of Artifacts #1020)
The ElementPsp(key; psp) constructor is deprecated and will be removed in a later DFTK version, use instead Element(key, psp) which is now more powerful (psp can be a PspHgh, PspUpf or PseudoPotentialData.PseudoFamily). (Use PseudoPotentialData.jl instead of Artifacts #1020)
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Release notes:
Note that this release increases the minor version and contains a number of breaking changes:
SCF solver implementations have changed their API from
ρout = F(ρin)toρout, info_out = F(ρin, info_in). This means that many of DFTK's learning resources (which use this feature to introduce the concepts of basic SCF algorithms) need to be adapted for DFTK 0.7. (Change internal fixed-point API to (x, info) = f(x, info) to simplify SCF metadata tracking #811)The
model_LDA,model_PBEandmodel_SCANfunctions are now deprecated and will be removed in a later DFTK version. Usemodel_DFT(system; functionals=LDA(), kwargs...)or similar (functionals=PBE(),functionals=SCAN()) (Drop deprecated features and a round of docs updating #994).The
model_DFTsyntax with an array of functionals in the last argument is deprecated and will be removed in a later DFTK version. Instead ofmodel_DFT(system, [:lda_x]; kwargs...)usemodel_DFT(system; functionals=[:lda_x], kwargs...)(Drop deprecated features and a round of docs updating #994)The model constructors in combination with
AtomsBasesystems no longer respect the:pseudopotentialatom keys. To specify the pseudopotentials in combination with theAtomsBaseinterface now use thepseudopotentialskeyword argument of the model constructors. E.g. instead of runningsystem = attach_psp(system; Si="hgh/lda/si-q4"); model = model_DFT(system; kwargs...)usemodel = model_DFT(system; pseudopotentials=Dict(:Si => "hgh/lda/si-q4")). Note that the newPseudoPotentialData.PseudoFamilyobjects can also be passed as values to thepseudopotentialskeywords, which is often simpler. (Use PseudoPotentialData.jl instead of Artifacts #1020)The
attach_pspfunction has been removed due to the above change. Use the newmodel_DFT(system; pseudopotential=Dict(:Si => "hgh/lda/si-q4"), kwargs...)syntax instead. (Use PseudoPotentialData.jl instead of Artifacts #1020)The
ElementPsp(key; psp)constructor is deprecated and will be removed in a later DFTK version, use insteadElement(key, psp)which is now more powerful (pspcan be aPspHgh,PspUpforPseudoPotentialData.PseudoFamily). (Use PseudoPotentialData.jl instead of Artifacts #1020)The deprecated
kgrid_from_minimal_spacingfunction has been removed in favour ofkgrid_from_maximal_spacing(Drop deprecated features and a round of docs updating #994)The deprecated
ScfDiagtolfunction has been removed. UseAdaptiveDiagtolnow (Drop deprecated features and a round of docs updating #994)05fe3b4There was a problem hiding this comment.
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Registration pull request created: JuliaRegistries/General/120456
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