Commit ecf68f56 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: o/ORCA/ORCA-4.2.0-OpenMPI-3.1.4.eb

	new file:   o/OpenBabel/OpenBabel-2.4.1-GCCcore-6.3.0-Python-3.7.3.eb
	new file:   o/OpenBabel/OpenBabel-2.4.9-GCCcore-6.3.0-Python-3.7.3.eb
	new file:   s/SWIG/SWIG-3.0.12-GCCcore-6.3.0-Python-3.7.3.eb
	new file:   s/Schrodinger/Schrodinger_2019-2_Linux-x86_64.eb
parent a8440b1b
Pipeline #8712 failed with stage
in 22 seconds
# IT4Innovations 2019
easyblock = "PackedBinary"
name = "ORCA"
version = '4.2.0'
versionsuffix = '-OpenMPI-3.1.4'
homepage = 'http://cec.mpg.de/forum/'
description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
with specific emphasis on spectroscopic properties of open-shell molecules.
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
and multireference correlated ab initio methods.
It can also treat environmental and relativistic effects."""
toolchain = {'name': 'dummy', 'version': ''}
# Download from https://orcaforum.kofo.mpg.de
sources = ['orca_4_2_0_linux_x86-64_openmpi314.tar.xz']
checksums = ['7f4892140266948bff373b57314b946f']
dependencies = [('OpenMPI', '3.1.4', '-GCC-6.3.0-2.27')]
sanity_check_paths = {
'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
['orca'],
'dirs': [],
}
moduleclass = 'chem'
# IT4Innovations 2019
name = 'OpenBabel'
version = '2.4.1'
versionsuffix = '-Python-%(pyver)s'
homepage = 'http://openbabel.org'
description = """Open Babel is a chemical toolbox designed to speak the many
languages of chemical data. It's an open, collaborative project allowing anyone
to search, convert, analyze, or store data from molecular modeling, chemistry,
solid-state materials, biochemistry, or related areas."""
toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
toolchainopts = {'optarch': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
patches = [
'OpenBabel-2.3.2-use-xHost.patch',
'OpenBabel-%(version)s-fix-link-path-tests.patch',
'OpenBabel-%(version)s_fix-Python-3.patch',
]
checksums = [
'204136582cdfe51d792000b20202de8950218d617fd9c6e18cee36706a376dfc', # openbabel-2.4.1.tar.gz
'0db85c64f53862dce05ada9091a35d7b4c5c29a44aef76e0cb41cd679441a446', # OpenBabel-2.3.2-use-xHost.patch
'a6a1f687fc22e20a83b4f8c5e89e32e3eebefb1bb9440c9ca3848d23120bc458', # OpenBabel-2.4.1-fix-link-path-tests.patch
'270ab3770839b4163c906ed88366157d8823b7038863d1b3affec04cd0b788bf', # OpenBabel-2.4.1_fix-Python-3.patch
]
builddependencies = [('CMake', '3.14.1', '', True)]
dependencies = [
('Python', '3.7.3'),
('zlib', '1.2.11', '', True),
('libxml2', '2.9.9', '', True),
('Eigen', '3.3.7', '', True),
]
runtest = 'test'
moduleclass = 'chem'
# IT4Innovations 2019
name = 'OpenBabel'
version = '2.4.9'
versionsuffix = '-Python-%(pyver)s'
homepage = 'http://openbabel.org'
description = """Open Babel is a chemical toolbox designed to speak the many
languages of chemical data. It's an open, collaborative project allowing anyone
to search, convert, analyze, or store data from molecular modeling, chemistry,
solid-state materials, biochemistry, or related areas."""
toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
toolchainopts = {'optarch': True}
source_urls = ['https://github.com/openbabel/openbabel/archive']
sources = ['7cfe44859a492b6eb5df00a2ef663afedce1357b.zip']
patches = [
# 'OpenBabel-2.3.2-use-xHost.patch',
# 'OpenBabel-2.4.1-fix-link-path-tests.patch',
# 'OpenBabel-2.4.1_fix-Python-3.patch',
]
configopts = "-DPYTHON_BINDINGS=ON -DRUN_SWIG=ON"
builddependencies = [('CMake', '3.8.1', '', True)]
dependencies = [
('Python', '3.7.3'),
('zlib', '1.2.11', '', True),
('libxml2', '2.9.9', '', True),
('Eigen', '3.3.7', '', True),
('cairo', '1.14.12', '', True),
('SWIG', '3.0.12', '%(versionsuffix)s'),
]
runtest = 'test'
moduleclass = 'chem'
# IT4Innovations
name = 'SWIG'
version = '3.0.12'
versionsuffix= '-Python-3.7.3'
homepage = 'http://www.swig.org/'
description = """SWIG is a software development tool that connects programs written in C and C++ with
a variety of high-level programming languages."""
toolchain = {'name': 'GCCcore', 'version': '6.3.0'}
toolchainopts = {'pic': True, 'opt': True, 'optarch': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('PCRE', '8.42', '', True),
('Python', '3.7.3'),
]
moduleclass = 'devel'
# IT4Innovations 2019
easyblock='Binary'
name = "Schrodinger"
version = "2019-2"
versionsuffix = "_Linux-x86_64"
homepage = 'http://www.schrodinger.com/'
description = """ Schrödinger aims to provide integrated software solutions and services
that truly meet its customers’ needs. We want to empower researchers around the world to
achieve their goals of improving human health and quality of life through advanced computational
techniques that transform the way chemists design compounds and materials. """
toolchain = {'name': 'dummy', 'version': 'dummy'}
sources = ['%(name)s_Suites_%(version)s%(versionsuffix)s.tar']
# -d <distribution-dir>... directory containing the install files
# -m ..................... manual mode (no automatically included modules)
# -b ..................... batch install
# -s <SCHRODINGER> ....... installation directory
# -k <tmpdir> ............ scratch directory
# -t <thirdparty-dir> .... install directory for third-party modules
install_cmd = 'tar xfv Schrodinger_Suites_%(version)s%(versionsuffix)s.tar && '
install_cmd += 'cd Schrodinger_Suites_%(version)s%(versionsuffix)s && '
install_cmd += './INSTALL -d . -s %(installdir)s -k %(builddir)s -t %(installdir)s/thirdparty -b *'
modextrapaths = {'SCHRODINGER': ''}
modextravars = {'SCHROD_LICENSE_FILE': '/apps/licenses/Schrodinger/license.dat'}
sanity_check_paths = {
'files': ["maestro", "strike", "desmond" ],
'dirs': ["thirdparty"]
}
moduleclass = 'chem'
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment