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sassy committed Dec 18, 2024
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53 changes: 53 additions & 0 deletions easybuild/easyconfigs/r/rDock/rDock-24.03.192-GCCcore-13.3.0.eb
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# Author: J. Sassmannshausen (Imperial College London/UK)

easyblock = 'ConfigureMake'

name = 'rDock'
version = '24.03.192'

homepage = 'https://rdock.github.io/'
description = """
rDock is a fast and versatile Open Source docking program that can be used to dock small
molecules against proteins and nucleic acids. It is designed for High Throughput Virtual
Screening (HTVS) campaigns and Binding Mode prediction studies.
"""

toolchain = {'name': 'GCCcore', 'version': '13.3.0'}

source_urls = ['https://github.com/CBDD/rDock/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['4cb4267831a30010d2bca7daf13f74ab113df2c19a140859e9878a02038f551b']

builddependencies = [
('binutils', '2.42'),
]
dependencies = [
('tcsh', '6.24.13'),
('popt', '1.19'),
]

configure_without_installdir = True
configure_cmd = ' '

preinstallopts = 'export PREFIX=%(installdir)s && '

runtest = 'test'

postinstallcmds = [
'sed -i "s|/bin/csh -f|/usr/bin/env tcsh|" %(installdir)s/bin/make_grid.csh ; ',
'cp -ra %(builddir)s/%(name)s-%(version)s/scripts %(installdir)s ; ',
'sed -i "s|/bin/csh -f|/usr/bin/env tcsh|" %(installdir)s/scripts/make_grid.csh ; ',
'cp -ra %(builddir)s/%(name)s-%(version)s/data %(installdir)s ; ',
]

sanity_check_paths = {
'files': ['bin/rbhtfinder', 'bin/sdreport', 'bin/run_rbdock.pl', 'lib/libRbt.so'],
'dirs': ['include', 'scripts', 'data'],
}

sanity_check_commands = [
'rbdock --help',
'rbcavity --help',
]

moduleclass = 'bio'

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