From 8b38f03348e73874220b53820ddc6ee8ffe884cc Mon Sep 17 00:00:00 2001 From: Dane Kennedy Date: Mon, 20 Jul 2026 07:19:03 +0200 Subject: [PATCH] Add GROMACS 2026.3 to bio compiled software 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) Claude-Session: https://claude.ai/code/session_01AYut2mg7oNVjpxhuiQR2Fj --- ansible/roles/compiled/tasks/bio/main.yml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/ansible/roles/compiled/tasks/bio/main.yml b/ansible/roles/compiled/tasks/bio/main.yml index e3b4282..346bd3d 100644 --- a/ansible/roles/compiled/tasks/bio/main.yml +++ b/ansible/roles/compiled/tasks/bio/main.yml @@ -470,6 +470,13 @@ cuda_module: "cuda/12.2.0_535.54.03" hwloc_module: "hwloc/2.10.0" hwloc_root: "/software/common/hwloc/2.10.0" + - version_number: "2026.3" + checksum: "sha256:1094b7bbc6a3960223827114626657110b40096cdf9598a727935fc84ebf8aa0" + url: "https://ftp.gromacs.org/gromacs/gromacs-2026.3.tar.gz" + cuda_root: "/software/common/cuda/12.9.1_575.57.08" + cuda_module: "cuda/12.9.1_575.57.08" + hwloc_module: "hwloc/2.12.2" + hwloc_root: "/software/common/hwloc/2.12.2" ansible.builtin.include_tasks: file: gromacs.yaml loop: "{{ versions }}"