[PLUMED] [package list]

PLUMED/2.6.4-cpeAMD-21.08 (PLUMED-2.6.4-cpeAMD-21.08.eb)

This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/p/PLUMED/PLUMED-2.6.4-cpeAMD-21.08.eb. The corresponding module would be PLUMED/2.6.4-cpeAMD-21.08.

# by Ward Poelmans <wpoely86@gmail.com>
# Modified by Luca Marsella (CSCS)
# Adapted by Kurt Lust (kurt.lust@uantwerpen.be) for the LUMI consortium
easyblock = 'ConfigureMake'

local_Boost_version =        '1.77.0'        # https://www.boost.org/
local_GSL_version =          '2.7'           # https://ftp.gnu.org/gnu/gsl/
local_zlib_version =         '1.2.11'        # https://zlib.net/

local_PLUMED2_6_version =    '2.6.4'         # https://github.com/plumed/plumed2/releases

name =   'PLUMED'
version = local_PLUMED2_6_version

homepage = 'https://www.plumed.org'

whatis = [
    'Description: PLUMED - LUgin for MolEcular Dynamics'
]
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.

NOTES:
  * This module does not include the optional VMD plugins.
  * This module does not include support for XDR
  * This module does not use optimized BLAS and LAPACK libraries due to
    crashes when linking with  the Cray PE BLAS libraries. This may have a
    significant negative performance impact for some computations.
  * The module provides the bash function plumed-completion to enable command
    line completion. Note that unloading the module will not disable command
    completion again.

Contrary to the cpeGNU and cpeCray versions of this module, huge pages are NOT
supported at the moment, so it makes no sense to load any of the craype-hugepages
modules as they will have no effect.
"""

toolchain = {'name': 'cpeAMD', 'version': '21.08'}
toolchainopts = {'usempi': 'True'}

source_urls = ['https://github.com/%(namelower)s/plumed2/archive/']
sources =     ['v%(version)s.tar.gz']
checksums =   ['53e49c0db6cc769d238834bea884e856f4e7bb8f71c9929e5584bd977113f03b']

builddependencies = [
    ('buildtools',         '%(toolchain_version)s', '', True), # For CMake
    ('cray-python',        EXTERNAL_MODULE),
]

dependencies = [
    ('cray-fftw', EXTERNAL_MODULE),
    ('Boost',     local_Boost_version),
    ('zlib',      local_zlib_version),
    ('GSL',       local_GSL_version),
]

configopts  = '--enable-modules=all --exec-prefix=%(installdir)s '
configopts += '--enable-boost_graph --enable-boost_serialization '
# The following two lines are enabled by default but just to stress:
# We need to disable Cray BLAS and LAPACK as it crashed PLUMED...
configopts += '--disable-external-blas --disable-external-lapack '
configopts += '--enable-mpi --enable-fftw '
configopts += '--enable-gsl --enable-python '
configopts += '--enable-asmjit '
# Disable features that we do not have, avoids warnings
configopts += '--disable-xdrfile '

sanity_check_paths = {
    'files': ['bin/%(namelower)s', 'lib/libplumedKernel.so', 'lib/libplumed.so'],
    'dirs':  ['lib/%(namelower)s'],
}

# Check if the requested features are indeed enabled. It turns out the the return code
# of plumed config has can actually be used for that easily. And it would also catch
# the crashes that we had when compiling with Cray BLAS.
sanity_check_commands = [
    'plumed --no-mpi config has mpi',
    'plumed --no-mpi config has fftw',
    'plumed --no-mpi config has zlib',
    'plumed --no-mpi config has gsl',
    'plumed --no-mpi config has boost_graph',
    'plumed --no-mpi config has boost_serialization',
    'plumed --no-mpi config has asmjit',
]

modextrapaths = {
    'PLUMED_KERNEL': 'lib/libplumedKernel.so',
    'PLUMED_ROOT':   'lib/%(namelower)s',
}

local_bash_completion = """
[==[
  _plumed() { eval "$(plumed --no-mpi completion 2>/dev/null)";} ;
  complete -F _plumed -o default plumed
]==]
"""

local_csh_completion = '"echo \'Not implemented\'"'

modluafooter = """
set_shell_function( 'plumed-completion', %(bash_completion)s, %(csh_completion)s )
""" % {
    'bash_completion': local_bash_completion,
    'csh_completion':  local_csh_completion,
}

moduleclass = 'chem'

[PLUMED] [package list]