mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
45 lines
1.3 KiB
Plaintext
45 lines
1.3 KiB
Plaintext
easyblock = 'ConfigureMake'
|
|
|
|
name = 'almost'
|
|
version = '2.1.0'
|
|
|
|
homepage = 'http://www-almost.ch.cam.ac.uk/site'
|
|
description = """all atom molecular simulation toolkit
|
|
- is a fast and flexible molecular modeling environment
|
|
that provides powerful and efficient algorithms for molecular
|
|
simulation, homology modeling, de novo design and ab-initio
|
|
calculations.
|
|
"""
|
|
|
|
toolchain = {'name': 'foss', 'version': '2015g'}
|
|
|
|
# Sources checked out using svn
|
|
# svn checkout svn://svn.code.sf.net/p/almost/code/ almost-code).
|
|
# ALMOST 2.1 can be found in branches/almost-2.1
|
|
# tar.gz file created from almost-2.1 directory and put to the
|
|
# /easybuild/sources
|
|
source_urls = ['http://www-almost.ch.cam.ac.uk/site/downloads']
|
|
sources = [SOURCELOWER_TAR_GZ]
|
|
|
|
builddependencies = [
|
|
('ScaLAPACK', '2.0.2', '-OpenBLAS-0.2.14-LAPACK-3.5.0', ('gompi', '2015g')),
|
|
('OpenBLAS', '0.2.14', '-LAPACK-3.5.0', ('GNU', '4.9.3-2.25')),
|
|
('SQLite', '3.8.8.1'),
|
|
('gzip', '1.6'),
|
|
('Autotools', '20150215', '', ('GNU', '4.9.3-2.25')),
|
|
]
|
|
|
|
configopts = 'CPPFLAGS="-I$EBROOTOPENMPI/include" '
|
|
configopts += 'LDFLAGS="-L$EBROOTOPENMPI/lib -lmpi" '
|
|
configopts += 'CXXFLAGS="-O3 -fPIC" CFLAGS="-O3 -fPIC" '
|
|
configopts += '--enable-mpi '
|
|
|
|
preconfigopts = 'autoreconf -fi && automake && '
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/almost'],
|
|
'dirs': []
|
|
}
|
|
|
|
moduleclass = 'bio'
|