Commit 8351b3e2 authored by Easy Build's avatar Easy Build

new file: g/grace/grace-5.1.25-intel-2017a.eb

	new file:   m/motif/motif-2.3.7.eb
	new file:   o/ORCA/ORCA-4.0.1.2.eb
parent 3407e21c
easyblock = 'ConfigureMake'
name = 'grace'
version = '5.1.25'
homepage = 'http://freecode.com/projects/grace'
description = """Grace is a WYSIWYG 2D plotting tool for X Windows System and Motif."""
source_urls = ['ftp://plasma-gate.weizmann.ac.il/pub/grace/src/stable']
sources = [SOURCE_TAR_GZ]
toolchain = {'name': 'intel', 'version': '2017a'}
dependencies = [
('motif', '2.3.7', '', True),
('netCDF', '4.4.1.1'),
]
runtest = 'tests'
# we also need to run make links right before or after make install.
installopts = 'links'
sanity_check_paths = {
'files': ['bin/xmgrace'],
'dirs': [],
}
moduleclass = 'vis'
easyblock = 'ConfigureMake'
name = 'motif'
version = '2.3.7'
homepage = 'http://motif.ics.com/'
description = """Motif refers to both a graphical user interface (GUI) specification and the widget toolkit for building
applications that follow that specification under the X Window System on Unix and other POSIX-compliant systems.
It was the standard toolkit for the Common Desktop Environment and thus for Unix."""
toolchain = {'name': 'dummy', 'version': ''}
sources = ['%(name)s-%(version)s.tar.gz']
source_urls = [SOURCEFORGE_SOURCE]
dependencies = [
('X11', '20170314'),
('libpng', '1.6.29'),
('xbitmaps', '1.1.1'),
('freetype', '2.8'),
('libjpeg-turbo', '1.5.1'),
('bzip2', '1.0.6'),
]
builddependencies = [
('Autotools', '20150215'),
('flex', '2.6.3'),
('Bison', '3.0.4'),
('util-linux', '2.29.2'),
]
# makefile is not parallel safe
parallel = 1
sanity_check_paths = {
'files': ['lib/libMrm.a', 'lib/libUil.a', 'lib/libXm.a', 'bin/mwm', 'bin/uil', 'bin/xmbind'],
'dirs': ['include/Mrm', 'include/uil', 'include/X11', 'include/Xm'],
}
moduleclass = 'vis'
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'
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