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CI: add intel build on ubuntu #203

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merged 5 commits into from
Dec 8, 2023
Merged

CI: add intel build on ubuntu #203

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1ddf75b
CI: add intel build on ubuntu
junghans Dec 6, 2023
a40da7a
ubuntu: fix gromacs install
junghans Dec 6, 2023
886f9d8
ubuntu: fix syntax
junghans Dec 6, 2023
1958877
ubuntu: fix syntax
junghans Dec 6, 2023
936ca1d
ubuntu: install right gromacs packages
junghans Dec 8, 2023
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1 change: 1 addition & 0 deletions .github/workflows/continuous-integration-workflow.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@ jobs:
- {dockerfile: 'fedora', tag: 'gmxpkg'}
- {dockerfile: 'fedora', tag: 'rawhide', build_args: 'TAG=rawhide,PYTHON=python3.12', continue-on-error: 'true'}
- {dockerfile: 'ubuntu', tag: 'latest'}
- {dockerfile: 'ubuntu', tag: 'intel', build_args: 'TAG=22.04,INTEL=yes', continue-on-error: 'true'}
- {dockerfile: 'ubuntu', tag: 'rolling', build_args: 'TAG=rolling'}
- {dockerfile: 'ubuntu', tag: 'devel', build_args: 'TAG=devel', continue-on-error: 'true'}
- {dockerfile: 'opensuse', tag: 'latest', continue-on-error: 'true'}
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24 changes: 20 additions & 4 deletions ubuntu
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Expand Up @@ -3,6 +3,7 @@ FROM ubuntu:${TAG}

ARG GMX_BRANCH
ARG GMX_DOUBLE
ARG INTEL

ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update && \
Expand All @@ -12,19 +13,34 @@ RUN apt-get update && \
wget libhdf5-dev graphviz pkg-config psmisc libeigen3-dev libxc-dev sudo curl clang-tidy ninja-build libclang-dev llvm-dev libomp-dev \
clang-format software-properties-common zstd libint2-dev libecpint-dev python3-rdkit python3-h5py python3-pytest pybind11-dev python3-xmltodict ase && \
apt-get purge --autoremove -y && \
rm -rf /var/lib/apt/lists/*
apt-get clean

# install ubuntu's gromacs
RUN if [ -z "${GMX_BRANCH}" ]; then \
RUN . /etc/os-release && if [ -z "${GMX_BRANCH}" ]; then \
apt-get update && \
apt-get install -y libgromacs-dev gromacs-openmpi; \
if [ "${VERSION_ID}" = "22.04" ]; then \
apt-get install -y libgromacs-dev gromacs-mpi; \
else \
apt-get install -y libgromacs-dev gromacs; \
fi && \
apt-get purge --autoremove -y && \
apt-get clean; \
fi

RUN if [ "${INTEL}" = "yes" ]; then \
wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null && \
echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list && \
apt-get update && \
apt-get install -y intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl-devel && \
apt-get purge --autoremove -y && \
rm -rf /var/lib/apt/lists/*; \
apt-get clean; \
fi

RUN useradd -m -G sudo -u 1001 votca
RUN echo '%sudo ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
USER votca
ENV PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/linux/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64}${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64:/opt/intel/oneapi/mkl/latest/lib/intel64}${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}
ENV CCACHE_MAXSIZE=250M
WORKDIR /home/votca

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