mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
Merge branch 'it4i-barbora'
This commit is contained in:
Lukáš Krupčík
commit
efb08e0ba0
@ -1,36 +0,0 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
name = 'GROMACS'
|
||||
version = '2016.4'
|
||||
versionsuffix = '-hybrid-single-PLUMED-2.4.1'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
||||
#preconfigopts = 'plumed patch -p --runtime &&'
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.5.2', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.67.0', '-serial'),
|
||||
('PLUMED', '2.4.1')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,36 +0,0 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
name = 'GROMACS'
|
||||
version = '2016.4'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
||||
#preconfigopts = 'plumed patch -p --runtime &&'
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.5.2', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.67.0', '-serial'),
|
||||
('PLUMED', '2.3.5')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,33 +0,0 @@
|
||||
name = 'GROMACS'
|
||||
version = '2016.5'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017b'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
checksums = ['f41807e5b2911ccb547a3fd11f105d47']
|
||||
|
||||
#configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
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# anselm
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=SSE4.1 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.9.1', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.66.0', '-serial'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -15,11 +15,6 @@ toolchainopts = {'openmp': True, 'usempi': True}
|
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source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
||||
#preconfigopts = 'plumed patch -p --runtime &&'
|
||||
|
||||
#configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.5.2', '', True),
|
||||
]
|
||||
|
||||
@ -1,36 +0,0 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
name = 'GROMACS'
|
||||
version = '2016.5'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
||||
#preconfigopts = 'plumed patch -p --runtime &&'
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.5.2', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.67.0', '-serial'),
|
||||
('PLUMED', '2.3.5')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,32 +0,0 @@
|
||||
name = 'GROMACS'
|
||||
version = '2018'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017b'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
checksums = ['6467ffb1575b8271548a13abfba6374c']
|
||||
|
||||
#configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AUTO -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.9.1', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.66.0', '-serial'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,36 +0,0 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
name = 'GROMACS'
|
||||
version = '2018.1'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
||||
#preconfigopts = 'plumed patch -p --runtime &&'
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.13.1', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.68.0', '-serial'),
|
||||
('PLUMED', '2.4.2')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,36 +0,0 @@
|
||||
# IT4Innovations 2018
|
||||
|
||||
name = 'GROMACS'
|
||||
version = '2018.3'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2017c'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#preconfigopts = 'plumed patch -p -e gromacs-2016.5 &&'
|
||||
#preconfigopts = 'plumed patch -p --runtime &&'
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256 -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON'
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.9.1', '', True),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.68.0', '-serial'),
|
||||
('PLUMED', '2.4.2')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -22,10 +22,6 @@ source_urls = [
|
||||
'ftp://ftp.gromacs.org/pub/gromacs/',
|
||||
]
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
#atches = [
|
||||
# 'GROMACS-2018_fix_search_for_nvml_include.patch',
|
||||
# 'GROMACS-2018_amend_search_for_nvml_lib.patch',
|
||||
#
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.16.4'),
|
||||
|
||||
@ -1,45 +0,0 @@
|
||||
##
|
||||
# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
|
||||
#
|
||||
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
|
||||
# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
|
||||
# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
|
||||
# License:: MIT/GPL
|
||||
# $Id$
|
||||
#
|
||||
# This work implements a part of the HPCBIOS project and is a local_component of the policy:
|
||||
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
|
||||
##
|
||||
name = 'GROMACS'
|
||||
version = '4.6.7'
|
||||
versionsuffix = '-mpi'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'CrayGNU', 'version': '2015.06'}
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
# eg. ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
|
||||
source_urls = [
|
||||
'ftp://ftp.gromacs.org/pub/gromacs/', # GROMACS sources
|
||||
'http://gerrit.gromacs.org/download/', # regression tests sources
|
||||
]
|
||||
sources = [
|
||||
SOURCELOWER_TAR_GZ,
|
||||
'regressiontests-%(version)s.tar.gz',
|
||||
]
|
||||
|
||||
preconfigopts = "export CMAKE_LIBRARY_PATH=$CMAKE_LIBRARY_PATH:${EBROOTFFTW}/lib && "
|
||||
preconfigopts += "export CMAKE_INCLUDE_PATH=$CMAKE_INCLUDE_PATH:${EBROOTFFTW}/include && "
|
||||
|
||||
dependencies = [
|
||||
('fftw/3.3.4.3', EXTERNAL_MODULE),
|
||||
]
|
||||
|
||||
builddependencies = [('CMake', '3.2.2')]
|
||||
|
||||
runtest = False
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,45 +0,0 @@
|
||||
##
|
||||
# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
|
||||
#
|
||||
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
|
||||
# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
|
||||
# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
|
||||
# License:: MIT/GPL
|
||||
# $Id$
|
||||
#
|
||||
# This work implements a part of the HPCBIOS project and is a local_component of the policy:
|
||||
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
|
||||
##
|
||||
name = 'GROMACS'
|
||||
version = '4.6.7'
|
||||
versionsuffix = '-mpi'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'CrayGNU', 'version': '2015.11'}
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
# eg. ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
|
||||
source_urls = [
|
||||
'ftp://ftp.gromacs.org/pub/gromacs/', # GROMACS sources
|
||||
'http://gerrit.gromacs.org/download/', # regression tests sources
|
||||
]
|
||||
sources = [
|
||||
SOURCELOWER_TAR_GZ,
|
||||
'regressiontests-%(version)s.tar.gz',
|
||||
]
|
||||
|
||||
preconfigopts = "export CMAKE_LIBRARY_PATH=$CMAKE_LIBRARY_PATH:$EBROOTFFTW/lib && "
|
||||
preconfigopts += "export CMAKE_INCLUDE_PATH=$CMAKE_INCLUDE_PATH:$EBROOTFFTW/include && "
|
||||
|
||||
dependencies = [
|
||||
('fftw/3.3.4.5', EXTERNAL_MODULE),
|
||||
]
|
||||
|
||||
builddependencies = [('CMake', '3.2.2')]
|
||||
|
||||
runtest = False
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,45 +0,0 @@
|
||||
##
|
||||
# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
|
||||
#
|
||||
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
|
||||
# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
|
||||
# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
|
||||
# License:: MIT/GPL
|
||||
# $Id$
|
||||
#
|
||||
# This work implements a part of the HPCBIOS project and is a local_component of the policy:
|
||||
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
|
||||
##
|
||||
name = 'GROMACS'
|
||||
version = '4.6.7'
|
||||
versionsuffix = '-mpi'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'CrayIntel', 'version': '2015.11'}
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
# eg. ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.6.tar.gz
|
||||
source_urls = [
|
||||
'ftp://ftp.gromacs.org/pub/gromacs/', # GROMACS sources
|
||||
'http://gerrit.gromacs.org/download/', # regression tests sources
|
||||
]
|
||||
sources = [
|
||||
SOURCELOWER_TAR_GZ,
|
||||
'regressiontests-%(version)s.tar.gz',
|
||||
]
|
||||
|
||||
preconfigopts = "export CMAKE_LIBRARY_PATH=$CMAKE_LIBRARY_PATH:$EBROOTFFTW/lib && "
|
||||
preconfigopts += "export CMAKE_INCLUDE_PATH=$CMAKE_INCLUDE_PATH:$EBROOTFFTW/include && "
|
||||
|
||||
dependencies = [
|
||||
('fftw/3.3.4.5', EXTERNAL_MODULE),
|
||||
]
|
||||
|
||||
builddependencies = [('CMake', '3.2.2')]
|
||||
|
||||
runtest = False
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,26 +0,0 @@
|
||||
name = 'GROMACS'
|
||||
version = '5.0.4'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'gompi', 'version': '2015e'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
patches = ['gromacs-5.0.4-plumed-2.1.3.patch']
|
||||
|
||||
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
builddependencies = [
|
||||
# ('CMake', '3.0.0'), # We are using system CMake
|
||||
('libxml2', '2.9.2')
|
||||
]
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2'
|
||||
|
||||
dependencies = [('Boost', '1.58.0', '-Python-2.7.9')]
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,26 +0,0 @@
|
||||
name = 'GROMACS'
|
||||
version = '5.0.4'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'ictce', 'version': '7.3.5'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
patches = ['gromacs-5.0.4-plumed-2.1.3.patch']
|
||||
|
||||
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.0.0'),
|
||||
('libxml2', '2.9.2')
|
||||
]
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF'
|
||||
|
||||
dependencies = [('Boost', '1.58.0', '-Python-2.7.9')]
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,24 +0,0 @@
|
||||
name = 'GROMACS'
|
||||
version = '5.0.4'
|
||||
versionsuffix = '-hybrid-single'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'ictce', 'version': '7.3.5'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.0.0'),
|
||||
('libxml2', '2.9.2')
|
||||
]
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF'
|
||||
|
||||
dependencies = [('Boost', '1.58.0', '-Python-2.7.9')]
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,42 +0,0 @@
|
||||
##
|
||||
# This file is an EasyBuild reciPY as per https://github.com/hpcugent/easybuild
|
||||
#
|
||||
# Copyright:: Copyright 2012-2013 University of Luxembourg / LCSB, Cyprus Institute / CaSToRC, Ghent University
|
||||
# Authors:: Wiktor Jurkowski <wiktor.jurkowski@uni.lu>, Fotis Georgatos <fotis.georgatos@uni.lu>, \
|
||||
# George Tsouloupas <g.tsouloupas@cyi.ac.cy>, Kenneth Hoste
|
||||
# License:: MIT/GPL
|
||||
# $Id$
|
||||
#
|
||||
# This work implements a part of the HPCBIOS project and is a local_component of the policy:
|
||||
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-93.html
|
||||
##
|
||||
name = 'GROMACS'
|
||||
version = '5.1.2'
|
||||
versionsuffix = '-mt'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'goolf', 'version': '1.7.20'}
|
||||
toolchainopts = {'openmp': True, 'usempi': False}
|
||||
|
||||
source_urls = [
|
||||
'ftp://ftp.gromacs.org/pub/gromacs/',
|
||||
'http://gerrit.gromacs.org/download/',
|
||||
]
|
||||
|
||||
sources = [
|
||||
SOURCELOWER_TAR_GZ,
|
||||
# seems to have disappeared?
|
||||
# 'regressiontests-5.0.2.tar.gz',
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '2.8.12'),
|
||||
('libxml2', '2.9.3')
|
||||
]
|
||||
|
||||
dependencies = [('Boost', '1.53.0')]
|
||||
|
||||
moduleclass = 'bio'
|
||||
@ -1,38 +0,0 @@
|
||||
name = 'GROMACS'
|
||||
version = '5.1.4'
|
||||
versionsuffix = '-hybrid-single-PLUMED'
|
||||
|
||||
homepage = 'http://www.gromacs.org'
|
||||
description = """GROMACS is a versatile package to perform molecular dynamics,
|
||||
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2017a'}
|
||||
toolchainopts = {'openmp': True, 'usempi': True}
|
||||
|
||||
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
|
||||
#patches = ['gromacs-%s-plumed-2.3.0-mpi.patch' % version]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.7.2', '', True), # We are using system CMake
|
||||
('libxml2', '2.9.2', '', True),
|
||||
]
|
||||
|
||||
preconfigopts = 'plumed patch -p -e gromacs-5.1.4 --shared &&'
|
||||
|
||||
configopts = ' -DGMX_GPU=OFF -DGMX_DOUBLE=OFF -DGMX_SIMD=AVX2_256'
|
||||
|
||||
dependencies = [
|
||||
('Boost', '1.61.0', '-serial'),
|
||||
('almost', '2.1.0', '', ('foss', '2016a')),
|
||||
('libmatheval', '1.1.11'),
|
||||
('PLUMED', '2.3.0')
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/gmx_mpi'],
|
||||
'dirs': [''],
|
||||
}
|
||||
|
||||
moduleclass = 'bio'
|
||||
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Loading…
x
Reference in New Issue
Block a user