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add compat entries
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@axsk
axsk committed Jun 6, 2024
1 parent 3f9ea14 commit 99a4d72
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3 changes: 3 additions & 0 deletions Project.toml
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Expand Up @@ -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"
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2 changes: 1 addition & 1 deletion src/simulators/openmm.jl
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Expand Up @@ -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))
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2 comments on commit 99a4d72

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@axsk axsk commented on 99a4d72 Jun 6, 2024

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@JuliaRegistrator register

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Registration pull request updated: JuliaRegistries/General/108387

Tip: Release Notes

Did you know you can add release notes too? Just add markdown formatted text underneath the comment after the text
"Release notes:" and it will be added to the registry PR, and if TagBot is installed it will also be added to the
release that TagBot creates. i.e.

@JuliaRegistrator register

Release notes:

## Breaking changes

- blah

To add them here just re-invoke and the PR will be updated.

Tagging

After the above pull request is merged, it is recommended that a tag is created on this repository for the registered package version.

This will be done automatically if the Julia TagBot GitHub Action is installed, or can be done manually through the github interface, or via:

git tag -a v0.1.0 -m "<description of version>" 99a4d7244cdd1b5977f9f550dd1549722ffb0d54
git push origin v0.1.0

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