From 7d990275005a60e9020aed5048e47482109aeafc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jo=C3=A3o=20Pedro=20Agostinho=20de=20Sousa?=
 <joao.agostinho-de-sousa@psi.ch>
Date: Fri, 17 Oct 2025 08:41:44 +0200
Subject: [PATCH] Add Rosetta v3.15 for x86 and ARM

---
 MX/Rosetta/README.md         |  5 +++++
 MX/Rosetta/build             | 21 ++++++++++++++++++++
 MX/Rosetta/files/config.yaml | 38 ++++++++++++++++++++++++++++++++++++
 MX/Rosetta/modulefile        | 14 +++++++++++++
 4 files changed, 78 insertions(+)
 create mode 100644 MX/Rosetta/README.md
 create mode 100755 MX/Rosetta/build
 create mode 100644 MX/Rosetta/files/config.yaml
 create mode 100644 MX/Rosetta/modulefile

diff --git a/MX/Rosetta/README.md b/MX/Rosetta/README.md
new file mode 100644
index 0000000..879ef98
--- /dev/null
+++ b/MX/Rosetta/README.md
@@ -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
diff --git a/MX/Rosetta/build b/MX/Rosetta/build
new file mode 100755
index 0000000..b689a8d
--- /dev/null
+++ b/MX/Rosetta/build
@@ -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/"
+}
diff --git a/MX/Rosetta/files/config.yaml b/MX/Rosetta/files/config.yaml
new file mode 100644
index 0000000..7b06138
--- /dev/null
+++ b/MX/Rosetta/files/config.yaml
@@ -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
+
diff --git a/MX/Rosetta/modulefile b/MX/Rosetta/modulefile
new file mode 100644
index 0000000..b49a23a
--- /dev/null
+++ b/MX/Rosetta/modulefile
@@ -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.
+"