comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 06:05:29 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Docker: Remove nvhpc test

Browse source
This commit is contained in:
Ole Schütt 2025-10-20 11:08:58 +02:00 • committed by Ole Schütt
parent 8f947f7b13
commit 28de6a4bd4
2 changed files with 0 additions and 98 deletions
Download patch file Download diff file Expand all files Collapse all files

47
tools/docker/Dockerfile.test_nvhpc
View file

@ -1,47 +0,0 @@
#
# This file was created by generate_dockerfiles.py.
# Usage: podman build --shm-size=1g -f ./Dockerfile.test_nvhpc ../../
#
FROM ubuntu:22.04
# Install Ubuntu packages.
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
apt-transport-https \
ca-certificates \
dirmngr \
gnupg2 \
libopenblas-dev \
make \
nano \
python3 \
wget \
&& rm -rf /var/lib/apt/lists/*
RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK
RUN echo 'deb https://developer.download.nvidia.com/hpc-sdk/ubuntu/amd64 /' > /etc/apt/sources.list.d/nvhpc.list
# Install NVIDIA's HPC SDK but only keep the compilers to reduce Docker image size.
RUN apt-get update -qq && \
apt-get install -qq --no-install-recommends nvhpc-22-11 && \
rm -rf /var/lib/apt/lists/* && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/math_libs && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/comm_libs && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/profilers && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/cuda
ENV PATH ${PATH}:/opt/nvidia/hpc_sdk/Linux_x86_64/22.11/compilers/bin
# Install CP2K using Linux-x86-64-nvhpc.ssmp.
WORKDIR /opt/cp2k
COPY ./Makefile .
COPY ./src ./src
COPY ./exts ./exts
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/build_utils ./tools/build_utils
COPY ./tools/regtesting ./tools/regtesting
COPY ./arch/Linux-x86-64-nvhpc.ssmp /opt/cp2k/arch/
# This takes over an hour!
RUN make -j ARCH=Linux-x86-64-nvhpc VERSION=ssmp cp2k

51
tools/docker/generate_dockerfiles.py
View file

@ -42,9 +42,6 @@ def main() -> None:
f.write(install_deps_toolchain_intel(base_image=base_image, with_ifx="yes"))
f.write(regtest(ver, intel=True, testopts="--mpiexec mpiexec"))
with OutputFile(f"Dockerfile.test_nvhpc", args.check) as f:
f.write(install_deps_toolchain_nvhpc())
with OutputFile(f"Dockerfile.test_minimal", args.check) as f:
f.write(install_deps_ubuntu())
f.write(regtest_cmake("minimal", "ssmp"))
@ -546,54 +543,6 @@ FROM {base_image}
)
# ======================================================================================
def install_deps_toolchain_nvhpc() -> str:
return rf"""
FROM ubuntu:22.04
# Install Ubuntu packages.
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
apt-transport-https \
ca-certificates \
dirmngr \
gnupg2 \
libopenblas-dev \
make \
nano \
python3 \
wget \
&& rm -rf /var/lib/apt/lists/*
RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK
RUN echo 'deb https://developer.download.nvidia.com/hpc-sdk/ubuntu/amd64 /' > /etc/apt/sources.list.d/nvhpc.list
# Install NVIDIA's HPC SDK but only keep the compilers to reduce Docker image size.
RUN apt-get update -qq && \
apt-get install -qq --no-install-recommends nvhpc-22-11 && \
rm -rf /var/lib/apt/lists/* && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/math_libs && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/comm_libs && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/profilers && \
rm -rf /opt/nvidia/hpc_sdk/Linux_x86_64/22.11/cuda
ENV PATH ${{PATH}}:/opt/nvidia/hpc_sdk/Linux_x86_64/22.11/compilers/bin
# Install CP2K using Linux-x86-64-nvhpc.ssmp.
WORKDIR /opt/cp2k
COPY ./Makefile .
COPY ./src ./src
COPY ./exts ./exts
COPY ./data ./data
COPY ./tests ./tests
COPY ./tools/build_utils ./tools/build_utils
COPY ./tools/regtesting ./tools/regtesting
COPY ./arch/Linux-x86-64-nvhpc.ssmp /opt/cp2k/arch/
# This takes over an hour!
RUN make -j ARCH=Linux-x86-64-nvhpc VERSION=ssmp cp2k
"""
# ======================================================================================
def install_deps_toolchain_cuda(gpu_ver: str, **kwargs: str) -> str:
deps = rf"""