GitLab CI Pipeline Execution

The repository contains DockerFiles and GitLab Runner configuration files to support automated testing and documentation builds. General information on configuring GitLab CI pipelines can be found in the official Gitlab documentation.

The GitLab CI configuration entry point is the .gitlab-ci.yml file at the root of the source tree. Configuration templates are found in the files in the admin/ci-templates/ directory.

Docker images used by GitLab Runner are available on Docker Hub. Images are (re)built manually using details in admin/containers.

This documentation is incomplete, pending resolution of Issue 3275.


Full automated testing is only available for merge requests originating from branches of the main repository. GitLab CI pipelines created for forked repositories will include fewer jobs in the testing pipeline. Non-trivial merge requests may need to be issued from a branch in the gromacs project namespace in order to receive sufficient testing before acceptance.

Configuration files

At the root of the repository, .gitlab-ci.yml defines the stages and some default parameters, then includes files from admin/gitlab-ci/ to define jobs to be executed in the pipelines.

Note that job names beginning with a period (.) are “hidden”. Such jobs are not directly eligible to run, but may be used as templates via the *extends* job property.

Job parameters

Refer to for complete documentation on GitLab CI job parameters, but note the following GROMACS-specific conventions.

Used by several of our templates to prepend shell commands to a job script parameter. Avoid using before-script directly, and be cautious about nested extends overriding multiple before_script definitions.
There is no global default, but jobs that build software will likely set cache. To explicitly unset cache directives, specify a job parameter of cache: {}. Refer to GitLab docs for details. In particular, note the details of cache identity according to cache:key
See Containers for more about the Docker images used for the CI pipelines. If a job depends on artifacts from previous jobs, be sure to use the same (or a compatible) image as the dependency!
Job parameters for controlling the circumstances under which jobs run. (Some key words may have different meanings when occurring as elements of other parameters, such as archive:when, to which this note is not intended to apply.) Instead of setting any of these directly in a job definition, try to use one of the pre-defined behaviors (defined as .rules:<something> in admin/gitlab-ci/rules.gitlab-ci.yml). Errors or unexpected behavior will occur if you specify more than one .rules:… template, or if you use these parameters in combination with a .rules… template. To reduce errors and unexpected behavior, restrict usage of these controls to regular job definitions (don’t use in “hidden” or parent jobs). Note that rules is not compatible with the older only and except parameters. We have standardized on the (newer) rules mechanism.
Jobs that can only run in the GROMACS GitLab CI Runner infrastructure should require the k8s-scilifelab tag. These include jobs that specify Kubernetes configuration variables or require special facilities, such as GPUs or MPI. Note that the tag controls which Runners are eligible to take a job. It does not affect whether the job is eligible for addition to a particular pipeline. Additional rules logic should be used to make sure that jobs with the k8s-scilifelab do not become eligible for pipelines launched outside of the GROMACS project environment. See, for instance, CI_PROJECT_NAMESPACE
Many job definitions will add or override keys in variables. Refer to GitLab for details of the merging behavior. Refer to Updating regression tests for local usage.

Schedules and triggers

Pipeline schedules are configured through the GitLab web interface. Scheduled pipelines may provide different variable definitions through the environment to jobs that run under the schedules condition.

Nightly scheduled pipelines run against master and release branches in the GROMACS repository.

Running post-merge-acceptance pipelines

The Gitlab CI for GROMACS runs a set of jobs by default only after a MR has been accepted and the resulting commit is included in the target branch if it is master or one of the release branches. Those jobs can be triggered manually using the POST_MERGE_ACCEPTANCE input variable documented below when executing a new pipeline through the Gitlab web interface.

Global templates

In addition to the templates in the main job definition files, common “mix-in” functionality and behavioral templates are defined in admin/gitlab-ci/global.gitlab-ci.yml. For readability, some parameters may be separated into their own files, named according to the parameter (e.g. rules.gitlab-ci.yml).

Jobs beginning with .use- provide mix-in behavior, such as boilerplate for jobs using a particular tool chain.

Jobs beginning with a parameter name allow parameters to be set in a single place for common job characteristics. If providing more than a default parameter value, the job name should be suffixed by a meaningful descriptor and documented within admin/gitlab-ci/global.gitlab-ci.yml

Job names

Job names should

  1. Indicate the purpose of the job.
  2. Indicate relationships between multi-stage tasks.
  3. Distinguish jobs in the same stage.
  4. Distinguish job definitions throughout the configuration.

Jobs may be reassigned to different stages over time, so including the stage name in the job name is not helpful, generally. If tags like “pre” and “post,” or “build” and “test” are necessary to distinguish phases of, say, “webpage,” then such tags can be buried at the end of the job name.

Stylistically, it is helpful to use delimiters like : to distinguish the basic job name from qualifiers or details. Also consider grouping jobs

Updating regression tests

Changes in GROMACS that require changes in regression-tests are notoriously hard, because a merge request that tests against the non-updated version of the regression tests will necessarily fail, while updating regression tests while the current change is not integrated into master, might cause other merge request pipelines to fail.

The solution is a new regression-test branch or commit, uploaded to gitlab. Then set that regression test branch with REGRESSIONTESTBRANCH or the specific commit with REGRESSIONTESTCOMMIT when running the specific pipeline that requires the regressiontest-update. See below on how to set variables for specific pipelines.


The GitLab CI framework, GitLab Runner, plugins, and our own scripts set and use several variables.

Default values are available from the .variables:default definition in admin/gitlab-ci/global.gitlab-ci.yml. Many of the mix-in / template jobs provide additional or overriding definitions. Other variables may be set when making final job definitions.

Variables may control the behvior of GitLab-CI (those beginning with CI_), GitLab Runner and supporting infrastructure, or may be used by job definitions, or passed along to the environment of executed commands.

variables keys beginning with KUBERNETES_ relate to the GitLab Runner Kubernets executor

Other important variable keys are as follows.

Distinguishes pipelines created for repositories in the gromacs GitLab project space. May be used to pre-screen jobs to determine whether GROMACS GitLab infrastructure is available to the pipeline before the job is created.
Integer version number provided by toolchain mix-in for convenience and internal use.
gromacs/ci-... Docker images built after October 2020 have several versions of CMake installed. The most recent version of CMake in the container will be appear first in PATH. To allow individual jobs to use specific versions of CMake, please write the job script sections using $CMAKE instead of cmake and begin the script section with a line such as - CMAKE=${CMAKE:-$(which cmake)}. Specify a CMake version by setting the CMAKE variable to the full executable path for the CMake version you would like to use. See also Containers.
CMake command line options for a tool chain. A definition is provided by the mix-in toolchain definitions (e.g. .use-gcc8) to be appended to cmake calls in a job’s script.
Provide CMake command line arguments to define GROMACS MPI build options.
Read-only environment variable that can be checked to see if a job is executing in a pipeline for preparing a tagged release. Can be set when launching pipelines via the GitLab web interface. For example, see rules mix-ins in admin/gitlab-ci/global.gitlab-ci.yml.
List additional OS package requirements. Used in before_script for some mix-in job definitions to install additional software dependencies. If using such a job with extends, override this variable key with a space-delimited list of packages (default: ""). Consider proposing a patch to the base Docker images to include the dependency to reduce pipeline execution time.
Use this branch of the regressiontests rather than master to allow for merge requests that require updated regression tests with valid CI tests.
Use this commit to the regressiontests rather than the head on master to allow for merge requests that require updated regression tests with valid CI tests.
Read-only environment variable that indicates that only jobs scheduled to run after a commit has been merged into its target branch should be executed. Can be set to run pipelines through the web interface or as schedules. For use please see the rules mix-ins in admin/gitlab-ci/global.gitlab-ci.yml.

Setting variables

Variables for individual piplelines are set in the gitlab interface under CI/CD; Pipelines. Then chose in the top right corner Run Piplelines. Under Run for, the desired branch may be selected, and variables may be set in the fields below.