From 7a65d6fabdd8d69d0c548d7ee9c9cf893ba68f58 Mon Sep 17 00:00:00 2001 From: griffi-gh Date: Sun, 28 Jun 2026 15:13:35 +0200 Subject: [PATCH] add cp2k to suite --- cp2k/00-clone.sh | 7 +++++++ cp2k/01-build.sh | 24 ++++++++++++++++++++++++ cp2k/02-validate.sh | 6 ++++++ versions.txt | 1 + 4 files changed, 38 insertions(+) create mode 100755 cp2k/00-clone.sh create mode 100755 cp2k/01-build.sh create mode 100755 cp2k/02-validate.sh diff --git a/cp2k/00-clone.sh b/cp2k/00-clone.sh new file mode 100755 index 0000000..c90783d --- /dev/null +++ b/cp2k/00-clone.sh @@ -0,0 +1,7 @@ +#!/usr/bin/env bash + +set -euo + +source "$(dirname "$0")"/../util/git.sh + +do_clone cp2k https://github.com/cp2k/cp2k.git "$(get_version cp2k)" diff --git a/cp2k/01-build.sh b/cp2k/01-build.sh new file mode 100755 index 0000000..bb99474 --- /dev/null +++ b/cp2k/01-build.sh @@ -0,0 +1,24 @@ +#!/usr/bin/env bash + +set -euo + +cmake \ + -DCMAKE_BUILD_TYPE=Release \ + -DCMAKE_CUDA_COMPILER="nvcc" \ + -DCMAKE_CUDA_ARCHITECTURES="${CUDAARCHS}" \ + -DCP2K_USE_EVERYTHING=OFF \ + -DCP2K_USE_ACCEL=CUDA \ + -DCP2K_USE_CUDA=ON \ + -DCP2K_USE_MPI=OFF \ + -DCP2K_USE_LIBXSMM=OFF \ + -DCP2K_USE_LIBXC=OFF \ + -DCP2K_USE_LIBINT2=OFF \ + -DCP2K_USE_FFTW3=OFF \ + -DCP2K_ENABLE_DBM_GPU=ON \ + -DCP2K_ENABLE_GRID_GPU=ON \ + -DCP2K_ENABLE_PW_GPU=ON \ + -DCP2K_DBCSR_USE_CPU_ONLY=OFF \ + -B"build" \ + "cp2k" + +make -O -C "build" -j"$(nproc)" cp2k-bin diff --git a/cp2k/02-validate.sh b/cp2k/02-validate.sh new file mode 100755 index 0000000..ba44aba --- /dev/null +++ b/cp2k/02-validate.sh @@ -0,0 +1,6 @@ +#!/usr/bin/env bash + +set -euo + +build/bin/cp2k.ssmp --version | tee cp2k-version.txt +grep -q "offload_cuda" cp2k-version.txt diff --git a/versions.txt b/versions.txt index a363fb9..65ba0eb 100644 --- a/versions.txt +++ b/versions.txt @@ -4,6 +4,7 @@ arrayfire v3.9.0 bitnet 404980eecae38affa4871c3e419eae3f44536a95 caffe 9b891540183ddc834a02b2bd81b31afae71b2153 ctranslate2 v4.5.0 +cp2k support/v2026.1 cuda-samples v12.9 cudf v25.04.00 cugraph fc880db