forked from easybuilders/easybuild-easyconfigs
-
Notifications
You must be signed in to change notification settings - Fork 0
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
adding easyconfigs: rDock-24.03.192-GCCcore-13.3.0.eb
- Loading branch information
sassy
committed
Dec 11, 2024
1 parent
a27088b
commit c617fe0
Showing
1 changed file
with
43 additions
and
0 deletions.
There are no files selected for viewing
43 changes: 43 additions & 0 deletions
43
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 +1,43 @@ | ||
# 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 -f|" %(installdir)s/bin/make_grid.csh'] | ||
|
||
sanity_check_paths = { | ||
'files': ['bin/rbhtfinder', 'bin/sdreport', 'bin/run_rbdock.pl', 'lib/libRbt.so'], | ||
'dirs': ['include'], | ||
} | ||
|
||
moduleclass = 'bio' |