Commit b8675796 authored by easybuild's avatar easybuild

new file: o/ORCA/ORCA-4.0.1.2.eb

	modified:   o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb
	new file:   p/phonopy/phonopy-1.11.12.5-Python-2.7.13-base.eb
parent a7f007a1
easyblock = "PackedBinary"
name = "ORCA"
version = '4.0.1.2'
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': ''}
sources = ['orca_4_0_1_2_linux_x86-64_openmpi202.tar.xz']
# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
dependencies = [
('OpenMPI', '2.0.2', '', ('GCC', '6.3.0-2.27'))
]
sanity_check_paths = {
'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cleanup', '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']],
'dirs': [],
}
modextravars = {
"SLURM_CPU_BIND" : "none",
"RSH_COMMAND" : "ssh -x",
}
moduleclass = 'chem'
......@@ -13,12 +13,12 @@ sources = [SOURCELOWER_TAR_GZ]
sources = ['openmpi-%(version)s.tar.gz']
checksums = ['886698becc5bea8c151c0af2074b8392']
dependencies = [('hwloc', '1.11.5')]
dependencies = [('hwloc', '1.11.7')]
configopts = '--with-threads=posix --enable-shared --enable-mpi-thread-multiple --with-verbs '
configopts += '--enable-mpirun-prefix-by-default ' # suppress failure modes in relation to mpirun path
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
configopts += '--disable-dlopen ' # statically link component, don't do dynamic loading
#configopts += '--disable-dlopen ' # dont disable dlopen! https://github.com/open-mpi/ompi/issues/3630
configopts += '--with-tm=/opt/pbs/default ' # Enable PBS
# for PBS Pro 13
......
easyblock = 'PythonPackage'
name = 'phonopy'
version = '1.11.12.5'
homepage = 'http://phonopy.sourceforge.net/'
description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://pypi.python.org/packages/4b/25/effde7ab68249fbed654dc317354a028597bfd4a4f804d7cb3ed987c55b7/']
sources = ['%(name)s-%(version)s.tar.gz']
python = 'Python'
pythonversion = '2.7.13'
pythonshortversion = '.'.join(pythonversion.split('.')[:-1])
versionsuffix = "-%s-%s-base" % (python, pythonversion)
dependencies = [
(python, pythonversion, '-base'),
('matplotlib', '2.0.2', versionsuffix),
('lxml', '3.8.0', versionsuffix),
('PyYAML', '3.12', versionsuffix),
('numpy', '1.13.0', versionsuffix),
('h5py', '2.7.0', '-intel-2017a%(versionsuffix)s'),
('scipy', '0.19.1', versionsuffix)
]
pylibdir = "lib/python%s/site-packages/%%(name)s" % pythonshortversion
moduleclass = 'phys'
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