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Merged
mfherbst merged 1 commit into from
Sep 25, 2025
Merged

Warn about lacking support of CUDA 13 #40

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7 changes: 6 additions & 1 deletion README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,12 @@ result = evaluate(gga_x, rho=rho, sigma=sigma, derivatives=0)
## GPU support
Recently GPU support has been added. Whenever `evaluate` is called
with `CuArray`s, the computation will automatically be done with the CUDA
version of libxc.
version of libxc. Currently, CUDA 13 is not yet supported. You need
to enforce the use of an earlier CUDA version with, for example,
```julia
using CUDA
CUDA.set_runtime_version!(v"12.8")
```

## Status
Full support for evaluating LDA, GGA and meta-GGA functionals
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10 changes: 10 additions & 0 deletions ext/LibxcCudaExt.jl
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Expand Up @@ -3,6 +3,16 @@ import Libxc_GPU_jll
using Libxc: Libxc, xc_func_type, Functional
using CUDA

function __init__()
if CUDA.functional()
if !Libxc_GPU_jll.is_available() && CUDA.runtime_version() ≥ v"13"
@warn("Libxc_GPU_jll currently not available for CUDA 13. " *
"Please use CUDA 11 or 12 for GPU support " *
"""(e.g. `CUDA.set_runtime_version!(v"12.8")`)""")
end
end
end

if Libxc_GPU_jll.is_available()
const libxc_gpu = Libxc_GPU_jll.libxc
const CuArray = CUDA.CuArray
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