Add GROMACS 2026.3 - #183
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Registers a new version entry pinned to the newest CUDA (12.9.1_575.57.08) and hwloc (2.12.2) available in the repo, rather than reusing the 2024.2 toolchain. Checksum verified against the upstream tarball and recorded as sha256 per repo convention. Install with: ansible-playbook site.yaml -t gromacs,gromacs2026.3 Note: the shared gromacs.yaml cmake invocation was written for the 2022-2024 series (includes -DREGRESSIONTEST_DOWNLOAD=ON). The build has not been run against 2026.3. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01AYut2mg7oNVjpxhuiQR2Fj
MikeCTZA
approved these changes
Jul 20, 2026
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Summary
Adds a GROMACS 2026.3 version entry to
ansible/roles/compiled/tasks/bio/main.yml. GROMACS was already packaged, so this is a version bump only — no new task file or Lmod template was needed.Details
sha256:1094b7bb…per repo convention (the request supplied an md5, which matched).12.9.1_575.57.08and hwloc2.12.2, rather than copying 2024.2's CUDA 12.2 / hwloc 2.10. Both must already be installed on the target host.Install
Verification
uv run yamllint .— cleanuv run ansible-lint— production profile passed, 0 failuresRisk not covered by linting
The build itself has not been run against 2026.3. The shared
gromacs.yamlhardcodes a cmake invocation written for the 2022–2024 series, notably-DREGRESSIONTEST_DOWNLOAD=ON, which fetches a version-matched regression suite at configure time and fails hard if upstream hasn't published one for 2026.3. GROMACS 2026 may also require a newer CMake / C++20 compiler than the 2024 builds did. Expect the cmake step to be the first point of failure, if any.🤖 Generated with Claude Code
https://claude.ai/code/session_01AYut2mg7oNVjpxhuiQR2Fj