diff --git a/easybuild/easyconfigs/m/Modeller/Modeller-10.7-GCC-12.3.0.eb b/easybuild/easyconfigs/m/Modeller/Modeller-10.7-GCC-12.3.0.eb new file mode 100644 index 000000000000..8bc4bbc6705e --- /dev/null +++ b/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' diff --git a/easybuild/easyconfigs/m/Modeller/Modeller-10.7_no-qa.patch b/easybuild/easyconfigs/m/Modeller/Modeller-10.7_no-qa.patch new file mode 100644 index 000000000000..851375386dca --- /dev/null +++ b/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 $MODINSTALL ] ; then +@@ -103,7 +97,6 @@ + echo + echo "License key, obtained from our academic license server at" + printf "https://salilab.org/modeller/registration.html: " +-read KEY_MODELLER + + + echo +@@ -118,7 +111,6 @@ + echo "If they are incorrect, abort installation (ctrl-c) and run Install again." + echo + printf "Press to begin the installation: " +-read ans + echo + echo "------------------------------------------------------------------------" + echo +@@ -153,7 +145,6 @@ + echo "license = '${KEY_MODELLER}'" >> ${config} + echo "Installation complete." + printf "Press to continue: " +-read ans + + echo + echo "------------------------------------------------------------------------" +@@ -180,7 +171,6 @@ + echo "------------------------------------------------------------------------" + echo + printf "Press to continue: " +-read ans + + echo + echo "------------------------------------------------------------------------"