{bio}[GCC/12.3.0] Modeller v10.7

easybuild/easyconfigs/m/Modeller/Modeller-10.7-GCC-12.3.0.eb

@@ -0,0 +1,49 @@
+easyblock = 'Binary'
+
+name = 'Modeller'
+version = '10.7'
+
+homepage = 'https://salilab.org/modeller/'
+description = """  MODELLER is used for homology or comparative modeling of protein
+ three-dimensional structures (1,2). The user provides an alignment of a sequence to
+ be modeled with known related structures and MODELLER automatically calculates
+ a model containing all non-hydrogen atoms."""
+
+toolchain = {'name': 'GCC', 'version': '12.3.0'}
+
+source_urls = ['https://salilab.org/modeller/%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+patches = ['%(name)s-%(version)s_no-qa.patch']
+checksums = [
+    {'modeller-10.7.tar.gz': 'b81ffee26841ef96470341889fa4af560f968cf35ef990d95480c7eb7a5b5c8f'},
+    {'Modeller-10.7_no-qa.patch': '0413cf8ac33a73eb1b577e6f2f6528861c264e35abf5c347967da2a9623d4efe'},
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+]
+
+build_info_msg = """
+Set KEY_MODELLER environment variable to the MODELLER key before running the
+installer. The key can be obtained from the MODELLER website"""
+
+extract_sources = True
+
+install_cmd = 'MODINSTALL=%(installdir)s ./Install'
+
+sanity_check_paths = {
+    'files': ['bin/mod%(version)s', 'bin/modpy.sh'],
+    'dirs': ['doc', 'lib', 'examples'],
+}
+
+sanity_check_commands = [
+    "modpy.sh --help | grep 'Returns success'",
+    "python -c 'import modeller'",
+]
+
+modextrapaths = {
+    'PYTHONPATH': ['lib/*/python3.3', 'modlib'],
+    'LD_LIBRARY_PATH': 'lib/*',
+}
+
+moduleclass = 'bio'

easybuild/easyconfigs/m/Modeller/Modeller-10.7_no-qa.patch

@@ -0,0 +1,64 @@
+Change Install script to run noninteractively using environment variables
+
+Author: Samuel Moors (Vrije Universiteit Brussel)
+
+--- Install.orig	2025-09-04 15:20:51.390000000 +0200
++++ Install	2025-09-17 13:59:29.814302000 +0200
+@@ -71,11 +71,8 @@
+ echo '   5) Linux on 64-bit ARM (e.g. for Raspberry Pi 3 or later).'
+ echo
+ printf "Select the type of your computer from the list above [$DEFexectype]: "
+-read ans
+-if [ x$ans != x ] ; then
+-  exectype=$ans
+-else
+-  exectype=$DEFexectype
++if [[ -z $exectype ]]; then
++    exectype=$DEFexectype
+ fi
+ if [ $exectype = 1 ] ; then EXECUTABLE_TYPE=$exectype1 ; fi
+ if [ $exectype = 2 ] ; then EXECUTABLE_TYPE=$exectype2 ; fi
+@@ -88,10 +85,7 @@
+ echo
+ echo "Full directory name in which to install $MOD"
+ printf "[$DEFmodinstall]: "
+-read ans
+-if [ x$ans != x ] ; then 
+-   MODINSTALL=$ans
+-else
++if [[ -z $MODINSTALL ]]; then
+    MODINSTALL=$DEFmodinstall
+ fi
+ if [ ! -d $MODINSTALL ] ; then
+@@ -103,7 +97,6 @@
+ echo
+ echo "License key, obtained from our academic license server at"
+ printf "https://salilab.org/modeller/registration.html: "
+-read KEY_MODELLER
+
+
+ echo
+@@ -118,7 +111,6 @@
+ echo "If they are incorrect, abort installation (ctrl-c) and run Install again."
+ echo
+ printf "Press <Enter> to begin the installation: "
+-read ans
+ echo
+ echo "------------------------------------------------------------------------"
+ echo
+@@ -153,7 +145,6 @@
+ echo "license = '${KEY_MODELLER}'" >> ${config}
+ echo "Installation complete."
+ printf "Press <Enter> to continue: "
+-read ans
+
+ echo
+ echo "------------------------------------------------------------------------"
+@@ -180,7 +171,6 @@
+ echo "------------------------------------------------------------------------"
+ echo
+ printf "Press <Enter> to continue: "
+-read ans
+
+ echo
+ echo "------------------------------------------------------------------------"