add compat entries

axsk · Jun 7, 2024 · 06d78b9 · 06d78b9
1 parent 7de83ef
commit 06d78b9
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Showing 2 changed files with 4 additions and 1 deletion.
diff --git a/Project.toml b/Project.toml
@@ -55,12 +55,15 @@ DataFrames = "1.6.1"
 Distances = "0.10.11"
 FLoops = "0.2.1"
 Flux = "0.14.12"
+FiniteDiff = "2.23.1"
 ForwardDiff = "0.10.36"
 Graphs = "1.9.0"
 JLD2 = "0.4.46"
+KernelDensity = "0.6"
 LsqFit = "0.15.0"
 MLUtils = "0.4.4"
 NNlib = "0.9.12"
+Optim = "1.9"
 Optimisers = "0.3.2"
 OrdinaryDiffEq = "6.74.0"
 PCCAPlus = "1.1.0"

diff --git a/src/simulators/openmm.jl b/src/simulators/openmm.jl
@@ -144,7 +144,7 @@ Note: For CPU we observed better performance with nthreads = num cpus, mmthreads
 With GPU nthreads > 1 should be supported, but on our machine lead to slower performance then nthreads=1.
 """
 function propagate(s::OpenMMSimulation, x0::AbstractMatrix{T}, ny; stepsize=s.step, steps=s.steps, nthreads=s.nthreads, mmthreads=s.mmthreads, momenta=s.momenta) where {T}
-    CUDA.reclaim()
+    s.mmthreads == "gpu" && CUDA.reclaim()
     dim, nx = size(x0)
     xs = repeat(x0, outer=[1, ny])
     xs = permutedims(reinterpret(Tuple{T,T,T}, xs))