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aceatoms.jl's Issues

Updates to ACE.State

Recent re-write of states.jl in ACE means that use of ACE.State in configs.jl (and possibly other places) isn't consistent

Stringent Regression Tests

@davkovacs

I think it would be great if we can produce a number of stringent regression tests (not part of the standard test set) where we download some existing training sets and ensure that future versions of the code can reproduce the accuracy and performance. This is not a short-term thing, but if as you say more people are starting to use ACE then we need to make sure that we really maintain the performance of the code across versions.

My group will help of course, but I think you might be the best person to produce the initial tests?

Maintain dipole branch

I have started doing some initial development on the dipole branch, but @cortner there were some changes and a version bump on the main branch in the mean time. This results in the dipole branch not working any more. What should we do? Could we merge main into the dipole branch?

Species Dependent Transform

Some form of the species-dependent distance transforms implemented in ACE 0.8.x should be brought forward to the main ACE development branch at some point. But since it is heavily atoms oriented I don't think it fits into ACE.jl but should be here in ACEatoms.jl.

ACEatoms doesn't precompile

I have updated things to the latest ACE and ACEatoms, and it doesn't precompile for me:

julia> using ACEatoms
[ Info: Precompiling ACEatoms [1e34e032-0b37-4839-a012-196b35408c3c]
ERROR: LoadError: ArgumentError: invalid type for argument Rn in method definition for cutoff at /home/dpk25/.julia/dev/ACEatoms/src/siteenergy.jl:18
Stacktrace:
  [1] top-level scope
    @ ~/.julia/dev/ACEatoms/src/siteenergy.jl:18
  [2] include(mod::Module, _path::String)
    @ Base ./Base.jl:418
  [3] include(x::String)
    @ ACEatoms ~/.julia/dev/ACEatoms/src/ACEatoms.jl:2
  [4] top-level scope
    @ ~/.julia/dev/ACEatoms/src/ACEatoms.jl:25
  [5] include
    @ ./Base.jl:418 [inlined]
  [6] include_package_for_output(pkg::Base.PkgId, input::String, depot_path::Vector{String}, dl_load_path::Vector{String}, load_path::Vector{String}, concrete_deps::Vector{Pair{Base.PkgId, UInt64}}, source::Nothing)
    @ Base ./loading.jl:1318
  [7] top-level scope
    @ none:1
  [8] eval
    @ ./boot.jl:373 [inlined]
  [9] eval(x::Expr)
    @ Base.MainInclude ./client.jl:453
 [10] top-level scope
    @ none:1
in expression starting at /home/dpk25/.julia/dev/ACEatoms/src/siteenergy.jl:18
in expression starting at /home/dpk25/.julia/dev/ACEatoms/src/ACEatoms.jl:2
ERROR: Failed to precompile ACEatoms [1e34e032-0b37-4839-a012-196b35408c3c] to /home/dpk25/.julia/compiled/v1.7/ACEatoms/jl_5EgFDN.

my environment is:

[3e8ccfd2] ACE v0.12.34
[1e34e032] ACEatoms v0.0.12 `~/.julia/dev/ACEatoms`
[51974c44] ASE v0.5.4
[7073ff75] IJulia v1.23.2
[3002bd4c] IPFitting v0.5.1 `~/.julia/dev/IPFitting`
[945c410c] JuLIP v0.13.3
[438e738f] PyCall v1.93.0

Can someone please try to reproduce this in their environment to see if the problem is in the code or in my environment?

Bugg in basis selection?

There seem to be some inconsistencies with the basis selection for product bases containing elements of species_1pbasis

Running the code:

using ACE, ACEatoms


species = [:Al]
maxl= 2
for maxd = 1:10
    RnYlm = ACE.Utils.RnYlm_1pbasis( ;maxdeg=maxd,maxL=maxl)
    length(RnYlm)
    Zμ = Species1PBasis(species)
    BSel = SimpleSparseBasis(maxl,maxd)
    basis_RnYlm = ACE.SymmetricBasis(ACE.Invariant(), RnYlm, BSel )
    basis_ZμRnYlm = ACE.SymmetricBasis(ACE.Invariant(), RnYlm*Zμ, BSel )
    print("Max degree: ", maxd,"\n")
    print("basis_RnYlm size: ", length(basis_RnYlm),"\n")
    print("basis_ZμRnYlm  size: ", length(basis_ZμRnYlm ),"\n")
end

returns

Max degree: 1
basis_RnYlm size: 2
basis_ZμRnYlm  size: 1
Max degree: 2
basis_RnYlm size: 6
basis_ZμRnYlm  size: 2
Max degree: 3
basis_RnYlm size: 10
basis_ZμRnYlm  size: 3
Max degree: 4
basis_RnYlm size: 17
basis_ZμRnYlm  size: 4
Max degree: 5
basis_RnYlm size: 24
basis_ZμRnYlm  size: 5
Max degree: 6
basis_RnYlm size: 34
basis_ZμRnYlm  size: 6
Max degree: 7
basis_RnYlm size: 44
basis_ZμRnYlm  size: 7
Max degree: 8
basis_RnYlm size: 57
basis_ZμRnYlm  size: 8
Max degree: 9
basis_RnYlm size: 70
basis_ZμRnYlm  size: 9
Max degree: 10
basis_RnYlm size: 86
basis_ZμRnYlm  size: 10

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