Remove matscipy dependency

[SebastianM-C]

The neighbourlist tests were moved to the MolSimPy package and that package was added as a conditional dependency with Requires.jl as discussed in #13

[cortner]

Is there a way to have an if-else version of @require so that a warning or error message can be printed when somebody tries to load the ASE neighbourlist?

[SebastianM-C]

I'm not sure. I'll look into it.

[SebastianM-C]

I'm not sure it's possible given JuliaPackaging/Requires.jl#41

[cortner]

Ok, then if I can indulge in your patience a little longer, could you try something the following:

function neighbourlist(at::ASEAtoms, cutoff::Float64)::MatSciPy.NeighbourList
   if ASE.hasmatscipy
      return MatSciPy.NeighbourList(at, cutoff)
   else 
      @warn("some warning / error message") 
      return nothing 
   end 
end

And the @require statement needs to set the flag. I think that may have to be done via Ref if I recall correctly.

[SebastianM-C]

That's a nice idea. I'll try to do it today / tonight. Sorry for the delay.

…

On Mon, Dec 9, 2019, 18:40 Christoph Ortner ***@***.***> wrote: Ok, then if I can indulge in your patience a little longer, could you try something the following: function neighbourlist(at::ASEAtoms, cutoff::Float64)::MatSciPy.NeighbourList if ASE.hasmatscipy return MatSciPy.NeighbourList(at, cutoff) else @warn("some warning / error message") return nothing end end And the @require statement needs to set the flag. I think that may have to be done via Ref if I recall correctly. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#14?email_source=notifications&email_token=AHN4U5MO44FDCUFVI434K6LQXZYHDA5CNFSM4JYKFFAKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEGJ2MCI#issuecomment-563324425>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AHN4U5P5MT2CNEWCF7PUUW3QXZYHDANCNFSM4JYKFFAA> .

[SebastianM-C]

I moved the neighbourlist function to ASE as you suggested and removed it from MolSimPy (to avoid conflicts when both are loaded); See also the last two commits here: https://github.com/JuliaMolSim/MolSimPy.jl/commits/master

I have tested this (ASE.jl) locally on windows and it works (i.e. test pass). If you would like to extend the CI to windows (or use the previously mentioned github actions workflows), let me know.

[SebastianM-C]

I think what remains to be done is to add CI to MolSimPy.jl (see JuliaMolSim/MolSimPy.jl#1)

[cortner]

Many thanks - I’ll review and merge tomorrow!

[cortner]

Very elegant. THank you!

[cortner]

I ll register a new version later, but I’ll first want to test my other packages