Add Rosetta v3.15 for x86 and ARM

This commit is contained in:
2025-10-17 08:41:44 +02:00
parent 417bab1e90
commit 7d99027500
4 changed files with 78 additions and 0 deletions

5
MX/Rosetta/README.md Normal file
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# Rosetta
The Rosetta software suite includes algorithms for computational modeling and analysis of protein structures. It has enabled notable scientific advances in computational biology, including de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes.
https://github.com/RosettaCommons/rosetta

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MX/Rosetta/build Executable file
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#!/usr/bin/env modbuild
pbuild::configure() {
:
}
pbuild::compile() {
cd "$SRC_DIR/main/source" || exit 1
./scons.py -j10 mode=release bin
}
pbuild::install() {
# Copy the contents of the source code into <PREFIX>
cp -r "$SRC_DIR/main/"* "$PREFIX/"
# Ensure target directory exists
mkdir -p "$PREFIX/bin"
# Copy compiled binaries to the installation directory
install -m 755 "$SRC_DIR/main/source/bin/"* "$PREFIX/bin/"
}

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---
# yamllint disable rule:line-length
format: 1
Rosetta:
defaults:
group: MX
overlay: base
relstage: unstable
urls:
- url: https://downloads.rosettacommons.org/downloads/academic/${V_PKG}/rosetta_source_${V_PKG}_bundle.tar.bz2
shasums:
rosetta_source_3.15_bundle.tar.bz2: ac4665fb0173ac1e1ed060d4a894964d14a32aba49e3ee2f3f50e83c26ba0fb1
versions:
3.15:
variants:
- overlay: base
systems: [.*.merlin7.psi.ch]
target_cpus: [x86_64]
relstage: unstable
build_requires:
- gcc/12.3.0
- Python/3.9.21
runtime_deps:
- gcc/12.3.0
- Python/3.9.21
- overlay: base
target_cpus: [aarch64]
systems: [gpu0.*.merlin7.psi.ch]
relstage: unstable
build_requires:
- gcc/12.3.0
- Python/3.9.21
runtime_deps:
- gcc/12.3.0
- Python/3.9.21

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MX/Rosetta/modulefile Normal file
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#%Module1.0
module-whatis "The Rosetta software suite includes algorithms for computational modeling and analysis of protein structures"
module-url "https://github.com/RosettaCommons/rosetta"
module-license "Rosetta Software Non-Commercial License Agreement (https://github.com/RosettaCommons/rosetta?tab=License-1-ov-file)"
module-maintainer "João Pedro Agostinho de Sousa <joao.agostinho-de-sousa@psi.ch>"
module-help "
The Rosetta software suite includes algorithms for computational modeling and
analysis of protein structures. It has enabled notable scientific advances in
computational biology, including de novo protein design, enzyme design, ligand
docking, and structure prediction of biological macromolecules and
macromolecular complexes.
"