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To see that 2026.06 has no CPU build of GROMACS, on any host with
software.eessi.iomounted:module avail GROMACSfinds nothing.The dry run lists
GROMACS/2026.4-foss-2026.1as[ ]and all 94 of its dependencies as[x](Java/25.0.5comes from the GATK entry already on main):This PR adds the CPU build, GROMACS 2026.4 on foss/2026.1 (LGPL-2.1, https://www.gromacs.org).
The recipe is not in a release yet, so the entry pins
from-committo the head of the easyconfigs PR:This stays a draft until that PR is merged, and then the
from-commitpin goes.#1658 adds only the CUDA 13.3.0 build of 2026.3 under
accel/nvidia, and no other open PR touches GROMACS.#1656 already deployed
mpi4pyandnetworkx, so the recipe needs nothing new besides GROMACS itself.GROMACS 2026.4 is the latest upstream release.
One double-precision test is flaky, because
PositionRestraintCommTest.PositionRestraintsTwoCOMssets nold-seed.On the double MPI build, about 5 in 1000 runs of that test fail.
If one target fails there, a rebuild of that target should pass.
A one-line test patch that fixes the seed is ready for PR 27122; once it lands, I'll move
from-committo it.AI disclosure, per the EasyBuild AI policy: Cursor, routing between Claude Opus 5.5, GPT-5.6 Sol and Grok 4.7, was used to find the minimal set of missing recipes, check it against open PRs and repeat the flaky test.
The recipe has its own disclosure on 27122.
The dry run above is mine, I reviewed the easystack change and the results myself, and I leave
bot: buildandbot:deployto maintainers.