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⬆️ Add compatibility for Zygote v0.7 #11

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Merged
cortner merged 2 commits into from
Mar 3, 2026
Merged

⬆️ Add compatibility for Zygote v0.7 #11

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86d753c
👽 Remove deprecated PolyTransform
Alexsp32 Mar 2, 2026
d769afb
⬆️ Allow updated Zygote
Alexsp32 Mar 2, 2026
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2 changes: 1 addition & 1 deletion Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -34,7 +34,7 @@ NeighbourLists = "0.5"
ProgressMeter = "1.11"
StaticArrays = "1.0"
Tullio = "0.3"
Zygote = "0.6"
Zygote = "0.6, 0.7"
julia = "1.11"

[extras]
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6 changes: 3 additions & 3 deletions src/matrixmodels/matrixmodels.jl
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Expand Up @@ -289,7 +289,7 @@ env_cutoff(models::SiteModels) = maximum(env_cutoff(mo.cutoff) for mo in values(
# rin_ratio=.04,
# pcut=2,
# pin=2,
# trans= PolyTransform(2, r0_ratio),
# trans= polytransform(2, r0_ratio),
# isym=:mube,
# weight = Dict(:l => 1.0, :n => 1.0),
# p_sel = 2,
Expand Down Expand Up @@ -451,7 +451,7 @@ function offsite_linbasis(property,species;
rin_ratio=.04,
pcut=2,
pin=2,
trans= PolyTransform(2, r0_ratio),
trans= polytransform(2, r0_ratio),
isym=:mube,
weight = Dict(:l => 1.0, :n => 1.0),
p_sel = 2,
Expand Down Expand Up @@ -493,7 +493,7 @@ end

function onsite_linbasis(property,species;
maxorder=2, maxdeg=5, r0_ratio=.4, rin_ratio=.04, pcut=2, pin=2,
trans= PolyTransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
trans= polytransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
p_sel = 2,
species_minorder_dict = Dict{Any, Float64}(),
species_maxorder_dict = Dict{Any, Float64}(),
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12 changes: 6 additions & 6 deletions src/matrixmodelsutils.jl
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Expand Up @@ -48,7 +48,7 @@ function RWCMatrixModel(property, species_friction, species_env;
rin_ratio= .04,
pcut=2,
pin=2,
trans= PolyTransform(2, r0_ratio),
trans= polytransform(2, r0_ratio),
p_sel = 2,
evalcenter = AtomCentered(),
bond_weight = 1.0,
Expand Down Expand Up @@ -83,7 +83,7 @@ function RWCMatrixModel(property, species_friction, species_env, evalcenter::EC;
rin_ratio_on= .04,
pcut_on=2,
pin_on=2,
trans_on= PolyTransform(2, r0_ratio_on), #warning: the polytransform acts on [0,1]
trans_on= polytransform(2, r0_ratio_on), #warning: the polytransform acts on [0,1]
p_sel_on = 2,
species_minorder_dict_on = Dict{Any, Float64}(),
species_maxorder_dict_on = Dict{Any, Float64}(),
Expand Down Expand Up @@ -186,7 +186,7 @@ function OnsiteOnlyMatrixModel(property, species_friction, species_env;
rin_ratio= .04,
pcut=2,
pin=2,
trans= PolyTransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
trans= polytransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
p_sel = 2,
species_minorder_dict = Dict{Any, Float64}(),
species_maxorder_dict = Dict{Any, Float64}(),
Expand Down Expand Up @@ -265,7 +265,7 @@ function mbdpd_matrixmodel(property, species_friction, species_env;
rin_ratio=.04,
pcut=2,
pin=2,
trans= PolyTransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
trans= polytransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
p_sel = 2,
weight = Dict(:l => 1.0, :n => 1.0),
bond_weight = 1.0,
Expand Down Expand Up @@ -367,7 +367,7 @@ function PWCMatrixModel(property, species_friction, species_env;
rin_ratio=.04,
pcut=2,
pin=2,
trans= PolyTransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
trans= polytransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
p_sel = 2,
weight = Dict(:l => 1.0, :n => 1.0),
bond_weight = 1.0,
Expand Down Expand Up @@ -422,7 +422,7 @@ function PWCMatrixModel(property, species_friction, species_env, cutoff::CUTOFF;
rin_ratio=.04,
pcut=2,
pin=2,
trans= PolyTransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
trans= polytransform(2, r0_ratio), #warning: the polytransform acts on [0,1]
p_sel = 2,
weight = Dict(:l => 1.0, :n => 1.0),
bond_weight = 1.0,
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2 changes: 1 addition & 1 deletion src/patches/acebonds_basisselectors.jl
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Expand Up @@ -12,7 +12,7 @@ using ACEfrictionCore
#maxlevels::Dict{Any, Float64} = nothing,
r0 = .4,
rin=.0,
trans = PolyTransform(2, r0),
trans = polytransform(2, r0),
pcut=2,
pin=2,
bondsymmetry=nothing,
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4 changes: 2 additions & 2 deletions test/test_IO_basis.jl
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Expand Up @@ -20,7 +20,7 @@ Threads.@threads for (maxorder,maxdeg) = [(2,2),(2,3),(2,4)]
Bsel = ACEfrictionCore.SparseBasis(; maxorder=maxorder, p = 2, default_maxdeg = maxdeg )
RnYlm = ACEfrictionCore.Utils.RnYlm_1pbasis(; r0 = r0,
rin = .5*r0,
trans = PolyTransform(2, r0),
trans = polytransform(2, r0),
pcut = 1,
pin = 2,
Bsel = Bsel,
Expand Down Expand Up @@ -52,7 +52,7 @@ for (maxorder,maxdeg) = [(2,2),(2,3),(2,4)]
env = ACEfrictionCore.EllipsoidBondEnvelope(r0cut, rcut; p0=1, pr=1, floppy=false, λ= 0.5)
RnYlm = ACEfrictionCore.Utils.RnYlm_1pbasis(; r0 = r0,
rin = .5*r0,
trans = PolyTransform(2, r0),
trans = polytransform(2, r0),
pcut = 1,
pin = 2,
Bsel = Bsel,
Expand Down