Skip to content

Drop gmx2019 builds #228

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
junghans merged 3 commits into from
Nov 1, 2025
Merged

Drop gmx2019 builds #228

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
aebeaf7
CI: drop gmx2019 build
junghans Nov 1, 2025
9cc801a
*: drop gmx2019 logic
junghans Nov 1, 2025
b9e7a14
fedora: bump python version
junghans Nov 1, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
7 changes: 2 additions & 5 deletions .github/workflows/continuous-integration-workflow.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,21 +19,18 @@ jobs:
strategy:
matrix:
config:
- {dockerfile: 'fedora', tag: 'gmxpkg'}
- {dockerfile: 'fedora', tag: 'rawhide', build_args: 'TAG=rawhide,PYTHON=python3.14', 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'}
- {dockerfile: 'fedora', tag: 'latest-amd64', build_args: 'GMX_BRANCH=release-2019,GMX_DOUBLE=ON'}
- {dockerfile: 'fedora', tag: 'latest-arm64', build_args: 'GMX_BRANCH=release-2019,GMX_DOUBLE=ON', arm: 'true'}
- {dockerfile: 'fedora', tag: 'gmx2019', build_args: 'GMX_BRANCH=release-2019'}
- {dockerfile: 'fedora', tag: 'latest-amd64'}
- {dockerfile: 'fedora', tag: 'latest-arm64', arm: 'true'}
- {dockerfile: 'fedora', tag: 'gmx2025_d', build_args: 'GMX_BRANCH=release-2025,GMX_DOUBLE=ON'}
- {dockerfile: 'fedora', tag: 'gmx2025', build_args: 'GMX_BRANCH=release-2025'}
- {dockerfile: 'fedora', tag: 'gmx9999_d', build_args: 'GMX_BRANCH=main,GMX_DOUBLE=ON', continue-on-error: 'true'}
- {dockerfile: 'fedora', tag: 'gmx9999', build_args: 'GMX_BRANCH=main', continue-on-error: 'true'}
- {dockerfile: 'fedora', tag: 'nogmx', build_args: 'GMX_BRANCH=none'}
- {dockerfile: 'actions', tag: 'latest'}
- {dockerfile: 'format', tag: 'latest'}
runs-on: ${{ matrix.config.arm == 'true' && 'ubuntu-24.04-arm' || 'ubuntu-latest' }}
Expand Down
8 changes: 2 additions & 6 deletions fedora
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@

ARG GMX_BRANCH
ARG GMX_DOUBLE
ARG PYTHON=python3.13
ARG PYTHON=python3.14
ARG INTEL

RUN ( dnf -y update || dnf -y update ) && \
Expand Down Expand Up @@ -38,11 +38,11 @@
USER votca
ENV PATH=/usr/lib64/openmpi/bin${PATH:+:}${PATH}
ENV PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/bin}${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/lib:/opt/intel/oneapi/mkl/latest/lib}${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025_d, GMX_BRANCH=release-2025,GMX_DOUBLE=ON)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, rawhide, TAG=rawhide,PYTHON=python3.14, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-arm64, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025, GMX_BRANCH=release-2025)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999, GMX_BRANCH=main, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-amd64)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 41 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999_d, GMX_BRANCH=main,GMX_DOUBLE=ON, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
ENV CMAKE_PREFIX_PATH=${INTEL:+/opt/intel/oneapi/mkl/latest/lib/cmake}${CMAKE_PREFIX_PATH:+:}${CMAKE_PREFIX_PATH}

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025_d, GMX_BRANCH=release-2025,GMX_DOUBLE=ON)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, rawhide, TAG=rawhide,PYTHON=python3.14, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-arm64, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025, GMX_BRANCH=release-2025)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999, GMX_BRANCH=main, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-amd64)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 42 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999_d, GMX_BRANCH=main,GMX_DOUBLE=ON, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
ENV CMPLR_ROOT=${INTEL:+/opt/intel/oneapi/compiler/latest}${CMPLR_ROOT:+:}${CMPLR_ROOT}

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025_d, GMX_BRANCH=release-2025,GMX_DOUBLE=ON)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, rawhide, TAG=rawhide,PYTHON=python3.14, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-arm64, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025, GMX_BRANCH=release-2025)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999, GMX_BRANCH=main, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-amd64)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 43 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999_d, GMX_BRANCH=main,GMX_DOUBLE=ON, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMPLR_ROOT'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
RUN XPYTHON=$(basename $(readlink -f /usr/bin/python3)); if [[ ${XPYTHON} != ${PYTHON} ]]; then echo "PYTHON default needs update (is currently ${PYTHON}, but found ${XPYTHON})"; exit 1; fi
ENV PYTHONPATH=/usr/lib64/${PYTHON}/site-packages/openmpi${PYTHONPATH:+:}${PYTHONPATH}

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025_d, GMX_BRANCH=release-2025,GMX_DOUBLE=ON)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, rawhide, TAG=rawhide,PYTHON=python3.14, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-arm64, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx2025, GMX_BRANCH=release-2025)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999, GMX_BRANCH=main, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, latest-amd64)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in fedora

View workflow job for this annotation

GitHub Actions / CI (fedora, gmx9999_d, GMX_BRANCH=main,GMX_DOUBLE=ON, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$PYTHONPATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
ENV CCACHE_MAXSIZE=250M
WORKDIR /home/votca

Expand All @@ -53,11 +53,7 @@
# build certain gromacs version as user
RUN if [ -n "${GMX_BRANCH}" ] && [ "${GMX_BRANCH}" != "none" ]; then \
git clone --depth 1 -b "${GMX_BRANCH}" https://gitlab.com/gromacs/gromacs.git && \
if [ "${GMX_BRANCH}" != release-2019 ]; then \
gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON -DCMAKE_DISABLE_FIND_PACKAGE_Sphinx=ON"; \
else \
curl https://gitlab.com/gromacs/gromacs/-/merge_requests/1524.patch | patch -d gromacs -p 1; \
fi && \
gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON -DCMAKE_DISABLE_FIND_PACKAGE_Sphinx=ON"; \
if [ "$(uname -m)" = "x86_64" ]; then \
gmx_cmake_opts+=" -DGMX_SIMD=SSE2"; \
fi && \
Expand Down
4 changes: 1 addition & 3 deletions opensuse
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -23,7 +23,7 @@
USER votca
RUN if [[ ! -x /usr/lib64/mpi/gcc/${OPENMPI}/bin/mpirun ]]; then echo "OPENMPI default needs update (is currently ${OPENMPI})"; exit 1; fi
ENV PATH=/usr/lib64/mpi/gcc/${OPENMPI}/bin${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=/usr/lib64/mpi/gcc/${OPENMPI}/lib64${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}

Check warning on line 26 in opensuse

View workflow job for this annotation

GitHub Actions / CI (opensuse, latest, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
ENV CCACHE_MAXSIZE=250M
WORKDIR /home/votca

Expand All @@ -31,9 +31,7 @@
RUN if [ -n "${GMX_BRANCH}" ] && [ "${GMX_BRANCH}" != "none" ]; then \
git clone --depth 1 -b "${GMX_BRANCH}" https://gitlab.com/gromacs/gromacs.git && \
mkdir gromacs/build && cd gromacs/build && \
if [ "${GMX_BRANCH}" != release-2019 ]; then \
gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON"; \
fi && \
gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON"; \
cmake -DCMAKE_INSTALL_PREFIX=/usr -DGMX_SIMD=SSE2 -DGMX_DOUBLE=${GMX_DOUBLE} ${gmx_cmake_opts} .. && \
make -j3 VERBOSE=1 && \
sudo make install && \
Expand Down
6 changes: 1 addition & 5 deletions ubuntu
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -41,19 +41,15 @@
RUN echo '%sudo ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
USER votca
ENV PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/linux/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64}${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64:/opt/intel/oneapi/mkl/latest/lib}${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}

Check warning on line 44 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, rolling, TAG=rolling)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 44 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, latest)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 44 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, intel, TAG=22.04,INTEL=yes, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 44 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, devel, TAG=devel, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$LD_LIBRARY_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
ENV CMAKE_PREFIX_PATH=${INTEL:+/opt/intel/oneapi/mkl/latest/lib/cmake:}${CMAKE_PREFIX_PATH}

Check warning on line 45 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, rolling, TAG=rolling)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, latest)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, intel, TAG=22.04,INTEL=yes, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/

Check warning on line 45 in ubuntu

View workflow job for this annotation

GitHub Actions / CI (ubuntu, devel, TAG=devel, true)

Variables should be defined before their use 

UndefinedVar: Usage of undefined variable '$CMAKE_PREFIX_PATH'
More info: https://docs.docker.com/go/dockerfile/rule/undefined-var/
ENV CCACHE_MAXSIZE=250M
WORKDIR /home/votca

# build certain gromacs version as user
RUN if [ -n "${GMX_BRANCH}" ] && [ "${GMX_BRANCH}" != "none" ]; then \
git clone --depth 1 -b "${GMX_BRANCH}" https://gitlab.com/gromacs/gromacs.git && \
if [ "${GMX_BRANCH}" != release-2019 ]; then \
gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON"; \
else \
curl https://gitlab.com/gromacs/gromacs/-/merge_requests/1524.patch | patch -d gromacs -p 1; \
fi && \
gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON"; \
if [ "$(uname -m)" = "x86_64" ]; then \
gmx_cmake_opts+=" -DGMX_SIMD=SSE2"; \
fi && \
Expand Down