From f903a3188a9bccbf37f386c434a9bfa2ecff0e56 Mon Sep 17 00:00:00 2001 From: "svcusr-spack (Resp. Germann Elsa Sylvia)" Date: Wed, 8 Jan 2025 08:45:19 +0100 Subject: [PATCH] ADD: relion PSI package --- env/sles15/aarch64/admin/unstable/spack.lock | 2 +- env/sles15/aarch64/admin/unstable/spack.yaml | 1 + packages/relion/package.py | 24 ++++++++++++++++++++ 3 files changed, 26 insertions(+), 1 deletion(-) create mode 100644 packages/relion/package.py diff --git a/env/sles15/aarch64/admin/unstable/spack.lock b/env/sles15/aarch64/admin/unstable/spack.lock index 17ba206..456ceb6 100644 --- a/env/sles15/aarch64/admin/unstable/spack.lock +++ b/env/sles15/aarch64/admin/unstable/spack.lock @@ -1 +1 @@ -{"_meta":{"file-type":"spack-lockfile","lockfile-version":5,"specfile-version":4},"spack":{"version":"0.23.0","type":"git","commit":"c6d4037758140fe15913c29e80cd1547f388ae51"},"roots":[{"hash":"x33hfjxzhz4mrkqtx32hhleirxvy52y5","spec":"gromacs@2024.1%gcc@12.3/x33hfjx 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\ No newline at end of file diff --git a/env/sles15/aarch64/admin/unstable/spack.yaml b/env/sles15/aarch64/admin/unstable/spack.yaml index 4ceb6f6..a19f91a 100644 --- a/env/sles15/aarch64/admin/unstable/spack.yaml +++ b/env/sles15/aarch64/admin/unstable/spack.yaml @@ -17,6 +17,7 @@ spack: - gromacs@2024.1/x33hfjx - cp2k@2024.3/m3eow6e #+cuda - relion@4.0.1/rudfcxt + - relion@5.0.0/5oduk57 - gcc_13.2_openmpi: - opal-x@fixSolverUnits/ttg7vdz - nvhpc_24.3_openmpi: diff --git a/packages/relion/package.py b/packages/relion/package.py new file mode 100644 index 0000000..0bd26ee --- /dev/null +++ b/packages/relion/package.py @@ -0,0 +1,24 @@ +# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + + +from spack.package import * +from spack.pkg.builtin.relion import Relion as SpackRelion + + +class Relion(SpackRelion): + version("5.0.0", sha256="800ad0c0aa778cbf584fcf8986976645f2b25d677a80f168e5397975b9db6e47") + + variant("python-exe-path", default="/data/project/bio/hpce/relion-5.0/miniconda3/envs/relion-5.0/bin/python", description="Path to conda env python binary") + variant("torch-home-path", default="/data/project/bio/hpce/relion-5.0/torch", description="Path to pretrained model weights") + + def cmake_args(self): + args = super().cmake_args() + + if "@5.0.0" in self.spec: + args += ["-DPYTHON_EXE_PATH={0}".format(self.spec.variants["python-exe-path"].value)] + args += ["-DTORCH_HOME_PATH={0}".format(self.spec.variants["torch-home-path"].value)] + + return args