-
Notifications
You must be signed in to change notification settings - Fork 706
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
sassy
committed
Dec 18, 2024
1 parent
6b82083
commit 3b353aa
Showing
1 changed file
with
53 additions
and
0 deletions.
There are no files selected for viewing
53 changes: 53 additions & 0 deletions
53
easybuild/easyconfigs/r/rDock/rDock-24.03.192-GCCcore-13.3.0.eb
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,53 @@ | ||
# 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' |