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'
|
|
||||||
# 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}
|
|||||||
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
source_urls = ['http://ftp.gromacs.org/pub/gromacs/']
|
||||||
sources = [SOURCELOWER_TAR_GZ]
|
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 = [
|
builddependencies = [
|
||||||
('CMake', '3.5.2', '', True),
|
('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/',
|
'ftp://ftp.gromacs.org/pub/gromacs/',
|
||||||
]
|
]
|
||||||
sources = [SOURCELOWER_TAR_GZ]
|
sources = [SOURCELOWER_TAR_GZ]
|
||||||
#atches = [
|
|
||||||
# 'GROMACS-2018_fix_search_for_nvml_include.patch',
|
|
||||||
# 'GROMACS-2018_amend_search_for_nvml_lib.patch',
|
|
||||||
#
|
|
||||||
|
|
||||||
builddependencies = [
|
builddependencies = [
|
||||||
('CMake', '3.16.4'),
|
('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'
|
|
||||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
Loading…
x
Reference in New Issue
Block a user