mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-14 02:41:22 +01:00
47 lines
1.4 KiB
Plaintext
47 lines
1.4 KiB
Plaintext
# IT4Innovations 2018
|
|
|
|
easyblock = 'ConfigureMake'
|
|
|
|
name = 'PLUMED'
|
|
version = '2.3.5'
|
|
|
|
homepage = 'http://www.plumed-code.org'
|
|
description = """PLUMED is an open source library for free energy calculations in molecular systems which
|
|
works together with some of the most popular molecular dynamics engines. Free energy calculations can be
|
|
performed as a function of many order parameters with a particular focus on biological problems, using
|
|
state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
|
|
The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
|
|
"""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2017c'}
|
|
toolchainopts = {'usempi': 'True'}
|
|
|
|
source_urls = ['https://github.com/plumed/plumed2/archive/']
|
|
sources = ['v%(version)s.tar.gz']
|
|
|
|
dependencies = [
|
|
('zlib', '1.2.11', '', True),
|
|
('GSL', '2.4'),
|
|
('libmatheval', '1.1.11', '', True),
|
|
]
|
|
|
|
preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
|
|
configopts = ' --exec-prefix=%(installdir)s --enable-gsl'
|
|
prebuildopts = 'source sourceme.sh && '
|
|
|
|
sanity_check_paths = {
|
|
'files': [
|
|
'bin/plumed',
|
|
'lib/libplumedKernel.%s' %
|
|
SHLIB_EXT,
|
|
'lib/libplumed.%s' %
|
|
SHLIB_EXT],
|
|
'dirs': ['lib/plumed']}
|
|
|
|
modextrapaths = {
|
|
'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
|
|
'PLUMED_ROOT': 'lib/plumed',
|
|
}
|
|
|
|
moduleclass = 'chem'
|