[fpocket] [package list]

fpocket/4.2.2-cpeGNU-24.03 (fpocket-4.2.2-cpeGNU-24.03.eb)

Install with the EasyBuild-user module:

eb fpocket-4.2.2-cpeGNU-24.03.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider fpocket/4.2.2-cpeGNU-24.03.

EasyConfig:

# Adapted by Kurt Lust (kurt.lust@uantwerpen.be) for the LUMI consortium
easyblock = 'ConfigureMake'

name =    'fpocket'
version = '4.2.2'

homepage = 'https://github.com/Discngine/fpocket'

whatis = [
    "Description: fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation."
]

description = """
The fpocket suite of programs is a very fast open source protein pocket 
detection algorithm based on Voronoi tessellation. The platform is suited 
for the scientific community willing to develop new scoring functions and 
extract pocket descriptors on a large scale level.

The (lack of) quality of the Makefiles and the high number of compiler 
warnings indicate that the tool may not work in all circumstances and 
may be rather buggy.
"""

docurls = [
    'Manual pages in section 8'
]

toolchain = {'name': 'cpeGNU', 'version': '24.03'}

# https://github.com/Discngine/fpocket/archive/refs/tags/4.2.2.zip
sources = [
    {
        'download_filename': '%(version)s.zip',
        'filename':          SOURCELOWER_ZIP,
        'source_urls':       ['https://github.com/Discngine/fpocket/archive/refs/tags']
    }
]
patches = [ 'fpocket-%(version)s_Cray_makefiles.patch' ]
checksums = [ {
    'fpocket-4.2.2.zip':                  '69f274d766651af11f47545ed013001d8fa9ba0b266791b0aac97c6e2208c3ba',
    'fpocket-4.2.2_Cray_makefiles.patch': '4359e5c8cbf098ca29251e6840d140d18a743f1d66fd862491ea5eaa88061249',

} ]

builddependencies = [ # Create a reproducible build environment.
    ('buildtools',   '%(toolchain_version)s',   '', True),
]

dependencies = [
    # Cray packages
    ('cray-hdf5',   EXTERNAL_MODULE),
    ('cray-netcdf', EXTERNAL_MODULE),
]

skipsteps = [ 'configure' ]

installopts = 'PREFIX=%(installdir)s'

maxparallel = 1

postinstallcmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s && ' +
    'cp LICENSE QHULL_COPYING.txt README.md %(installdir)s/share/licenses/%(name)s',
    '/bin/rm -f %(installdir)s/share/man/man8/Makefile.am',
]

sanity_check_paths = {
    'files': ['bin/%s' % local_util for local_util in ['dpocket', 'fpocket', 'mdpocket', 'tpocket']],
    'dirs':  ['lib', 'share'],
}

sanity_check_commands = [
    'dpocket --help',
    'fpocket --help',
    'mdpocket --help',
    'tpocket --help',
]

moduleclass = 'chem'

[fpocket] [package list]