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[bumpversion] | ||
current_version = 0.4.7 | ||
current_version = 0.5.0 | ||
commit = True | ||
tag = False | ||
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name = "DFTK" | ||
uuid = "acf6eb54-70d9-11e9-0013-234b7a5f5337" | ||
authors = ["Michael F. Herbst <[email protected]>", "Antoine Levitt <[email protected]>"] | ||
version = "0.4.7" | ||
version = "0.5.0" | ||
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[deps] | ||
AbstractFFTs = "621f4979-c628-5d54-868e-fcf4e3e8185c" | ||
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8196584
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@JuliaRegistrator register
Release notes:
Note that this release increases the minor version and contains a number of breaking changes:
The
atoms
field in theModel
data structure, which used to contain pairs mapping from an element to a list of associated positions, is now split up into a plainatoms
vector (containing a flat and repeated list of all elements) and apositions
vector (containing the list of respective positions). I.e. whereas before one would have, for example:we now have
This change is carried forward to all interfaces of DFTK. This means that all
Model
constructors as well as themodel_atomic
,model_DFT
,model_LDA
,model_PBE
,model_SCAN
functions change interface. E.g. constructing an LDA model for this fictitious gallium arsenide system could now be done as such:All examples and tests have been updated and can be used to draw examples for the new interface. For convenience and to simplify amending downstream code the old
model_LDA
etc. function have not been completely removed for now, but only marked as deprecated. However, removal will occur at the next patch release. (Refactor atoms field in Model #626)The
compute_forces
andcompute_forces_cart
functions now also return arrays ofVec3
(Static vector of 3 dimensions). These vectors are the forces on a particular atom in the same order as themodel.positions
andmodel.atoms
arrays. (Refactor atoms field in Model #626)The
Model(lattice; atoms, positions, kwargs...)
constructor has been dropped in favour ofModel(lattice, atoms, positions; kwargs...)
, i.e.atoms
andpositions
are now positional arguments. This was done to make the constructor resemble more the structure of themodel_LDA
,model_PBE
, etc. functions. (Make atoms and positions positional arguments of the Model #629).The default LDA model constructed by
model_LDA
is now[:lda_x, :lda_c_pw]
instead of[:lda_xc_teter93]
. To return to the old behaviour replacemodel_LDA(lattice, atoms, positions; kwargs...)
by
model_DFT(lattice, atoms, positions, :lda_xc_teter93; kwargs...)
. (Make atoms and positions positional arguments of the Model #629)The default
kshift
in thePlaneWaveBasis
constructor is now always(0, 0, 0)
. It used to be1/2
in one direction in case thekgrid
was even in this direction. Manually specifying the desiredkshift
returns the old behaviour. (Change default kshift to zero #630)The
load_psp(element; kwargs...)
function is discontinued and has been removed. Instead use a combination oflist_psp(element; kwargs...)
withload_psp(identifier)
or theattach_psp(system::AbstractSystem)
function. (Integrate with AtomsBase #558)The deprecated
compute_stresses(scfres)
function has now been removed in favour ofcompute_stresses_cart(scfres)
. (Remove deprecated features #628)The deprecated
PowerNonlinearity(C, α)
constructor has now been removed in favour ofLocalNonlinearity(ρ -> C * ρ^α)
. (Remove deprecated features #628)8196584
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Registration pull request created: JuliaRegistries/General/56960
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: