Add Rosetta v3.15 for x86 and ARM
This commit is contained in:
5
MX/Rosetta/README.md
Normal file
5
MX/Rosetta/README.md
Normal file
@@ -0,0 +1,5 @@
|
||||
# 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
|
||||
21
MX/Rosetta/build
Executable file
21
MX/Rosetta/build
Executable file
@@ -0,0 +1,21 @@
|
||||
#!/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/"
|
||||
}
|
||||
38
MX/Rosetta/files/config.yaml
Normal file
38
MX/Rosetta/files/config.yaml
Normal file
@@ -0,0 +1,38 @@
|
||||
---
|
||||
# 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
|
||||
|
||||
14
MX/Rosetta/modulefile
Normal file
14
MX/Rosetta/modulefile
Normal file
@@ -0,0 +1,14 @@
|
||||
#%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.
|
||||
"
|
||||
Reference in New Issue
Block a user