Merge pull request #11 from maurergroup/update-dependencies

⬆️ Add compatibility for Zygote v0.7

Author: cortner

Project.toml

@@ -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]

src/matrixmodels/matrixmodels.jl

@@ -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,
@@ -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,
@@ -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}(),

src/matrixmodelsutils.jl

@@ -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,
@@ -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}(),
@@ -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}(),
@@ -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,
@@ -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,
@@ -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,

src/patches/acebonds_basisselectors.jl

@@ -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,

test/test_IO_basis.jl

@@ -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, 
@@ -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,