mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
37 lines
911 B
Plaintext
37 lines
911 B
Plaintext
easyblock = 'ConfigureMake'
|
|
|
|
name = 'AmberTools'
|
|
version = '16'
|
|
|
|
homepage = 'http://ambermd.org/amber.html'
|
|
description = """Amber (originally Assisted Model Building with Energy
|
|
Refinement) is software for performing molecular dynamics and structure
|
|
prediction."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2015b'}
|
|
toolchainopts = {'openmp': False, 'usempi': True}
|
|
|
|
ambertools_ver = '16'
|
|
sources = [
|
|
# 'Amber%(version)s.tar.bz2',
|
|
'AmberTools%s.tar.bz2' % ambertools_ver,
|
|
]
|
|
patches = [
|
|
# 'Amber-%(version)s_fix-hardcoding.patch',
|
|
'AmberTools-%s_fix-mdgx-print-bug.patch' % ambertools_ver,
|
|
]
|
|
|
|
dependencies = [
|
|
# ('CUDA', '7.5.18', '', True),
|
|
# ('netCDF', '4.4.0'),
|
|
# ('netCDF-Fortran', '4.4.4'),
|
|
('Python', '2.7.11'),
|
|
]
|
|
|
|
patchlevels = (13, 13)
|
|
patchruns = 1
|
|
|
|
versionsuffix = '-AmberTools-%s-patchlevel-%d-%d' % (ambertools_ver, patchlevels[0], patchlevels[1])
|
|
|
|
moduleclass = 'chem'
|