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docs/software/sciapps/cp2k.md

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@@ -15,6 +15,20 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for
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[CP2K] is provided on [ALPS][platforms-on-alps] via [uenv][ref-uenv].
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Please have a look at the [uenv documentation][ref-uenv] for more information about uenvs and how to use them.
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??? note "CHANGELOG"
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??? note "2025.1"
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* The `[email protected]:v1` uenv has been removed and replaced by `[email protected]:v2`
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* The [DLA-Future] intrgration requires special care by the user and has therefore been moved to a separate `cp2k-dlaf` view
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* There two views available in `[email protected]:v1` are still available, without DLA-Future: `cp2k` and `develop`
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* Two new views with DLA-Future are available in `[email protected]:v2`: `cp2k-dlaf` and `develop-dlaf`
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* The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL)
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* Performance on some workloads is better and on others is comparable
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* Uniformity across platforms
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## Dependencies
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On our systems, CP2K is built with the following dependencies:
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On the HPC platform, `CUDA_CACHE_PATH` is set to a directory under `/dev/shm` by
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default.
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!!! warning "BLAS/LAPACK on Eiger"
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On Eiger, the default BLAS/LAPACK library is Intel oneAPI MKL (oneMKL) until `[email protected]`.
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From `[email protected]` the default BLAS/LAPACK library is [OpenBLAS].
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## Running CP2K
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### Running on the HPC platform

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