fix some linter suggestions

src/ISOKANN.jl

@@ -6,6 +6,8 @@ module ISOKANN
 
 #include("forced/IsoForce.jl")
 
+import Random
+
 using LinearAlgebra: norm, dot, cross
 using StatsBase: mean, sample, mean_and_std
 using Molly: Molly, System
@@ -18,7 +20,7 @@ import ProgressMeter
 using SpecialFunctions: erf
 using Plots: plot, plot!, scatter, scatter!
 
-using MLUtils: numobs, getobs, shuffleobs
+using MLUtils: numobs, getobs, shuffleobs, unsqueeze
 
 import ChainRulesCore
 import Flux

src/data.jl

@@ -116,7 +116,7 @@ end
     subsample(data, nx)
 
 return a random subsample of `nx` points from `data` """
-function subsample(trajdata, nx)
+function subsample(data, nx)
     i = sample(1:numobs(data), nx, replace=false)
     return getobs(data, i)
 end

src/isomolly.jl

@@ -170,7 +170,7 @@ function learnbatch!(model, xs::AbstractMatrix, target::AbstractVector, opt, bat
     (0 < batchsize < ndata) || return learnstep!(model, xs, target, opt)
 
     l = sum(Flux.DataLoader((xs, target); batchsize, shuffle=true)) do (xs, target)
-        learnstep!(model, xs, target, opt) * length(ind)
+        learnstep!(model, xs, target, opt) * numobs(xs)
     end
     return l / ndata
 end

src/simulators/langevin.jl

@@ -29,7 +29,7 @@ function solve_end(l::AbstractLangevin; u0)
 end
 
 ##  Generic Diffusion in a potential
-@with_kw struct Diffusion{T} <: AbstractLangevin
+@kwdef struct Diffusion{T} <: AbstractLangevin
     potential::T
     dim::Int64=1
     sigma::Vector{Float64} = [1.0]

src/simulators/molly.jl

@@ -99,7 +99,7 @@ const isokann_data_dir = joinpath(dirname(pathof(ISOKANN)), "..", "data")
 molly_data(path) = joinpath(molly_data_dir, path)
 isokann_data(path) = joinpath(isokann_data_dir, path)
 
-molly_forcefields(ffs) = MolecularForceField(map(ffs) do ff
+molly_forcefields(ffs) = Molly.MolecularForceField(map(ffs) do ff
     molly_data("force_fields/$ff")
 end...)