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https://code.it4i.cz/sccs/easyconfigs-it4i.git
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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
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g/grace/grace-5.1.25-intel-2017a.eb
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g/grace/grace-5.1.25-intel-2017a.eb
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easyblock = 'ConfigureMake'
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name = 'grace'
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version = '5.1.25'
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homepage = 'http://freecode.com/projects/grace'
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description = """Grace is a WYSIWYG 2D plotting tool for X Windows System and Motif."""
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source_urls = ['ftp://plasma-gate.weizmann.ac.il/pub/grace/src/stable']
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sources = [SOURCE_TAR_GZ]
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toolchain = {'name': 'intel', 'version': '2017a'}
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dependencies = [
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('motif', '2.3.7', '', True),
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('netCDF', '4.4.1.1'),
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]
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runtest = 'tests'
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# we also need to run make links right before or after make install.
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installopts = 'links'
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sanity_check_paths = {
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'files': ['bin/xmgrace'],
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'dirs': [],
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}
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moduleclass = 'vis'
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39
m/motif/motif-2.3.7.eb
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m/motif/motif-2.3.7.eb
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easyblock = 'ConfigureMake'
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name = 'motif'
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version = '2.3.7'
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homepage = 'http://motif.ics.com/'
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description = """Motif refers to both a graphical user interface (GUI) specification and the widget toolkit for building
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applications that follow that specification under the X Window System on Unix and other POSIX-compliant systems.
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It was the standard toolkit for the Common Desktop Environment and thus for Unix."""
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toolchain = {'name': 'dummy', 'version': ''}
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sources = ['%(name)s-%(version)s.tar.gz']
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source_urls = [SOURCEFORGE_SOURCE]
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dependencies = [
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('X11', '20170314'),
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('libpng', '1.6.29'),
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('xbitmaps', '1.1.1'),
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('freetype', '2.8'),
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('libjpeg-turbo', '1.5.1'),
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('bzip2', '1.0.6'),
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]
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builddependencies = [
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('Autotools', '20150215'),
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('flex', '2.6.3'),
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('Bison', '3.0.4'),
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('util-linux', '2.29.2'),
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]
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# makefile is not parallel safe
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parallel = 1
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sanity_check_paths = {
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'files': ['lib/libMrm.a', 'lib/libUil.a', 'lib/libXm.a', 'bin/mwm', 'bin/uil', 'bin/xmbind'],
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'dirs': ['include/Mrm', 'include/uil', 'include/X11', 'include/Xm'],
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}
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moduleclass = 'vis'
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39
o/ORCA/ORCA-4.0.1.2.eb
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o/ORCA/ORCA-4.0.1.2.eb
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easyblock = "PackedBinary"
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name = "ORCA"
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version = '4.0.1.2'
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homepage = 'http://cec.mpg.de/forum/'
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description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
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with specific emphasis on spectroscopic properties of open-shell molecules.
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It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
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and multireference correlated ab initio methods.
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It can also treat environmental and relativistic effects."""
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toolchain = {'name': 'dummy', 'version': ''}
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sources = ['orca_4_0_1_2_linux_x86-64_openmpi202.tar.xz']
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# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
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dependencies = [
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('OpenMPI', '2.0.2', '', ('GCC', '6.3.0-2.27'))
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]
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sanity_check_paths = {
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'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cleanup', 'cpscf',
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'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
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'rocis', 'scf', 'scfgrad', 'soc']
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for y in ["", "_mpi"]] +
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['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
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'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
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'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
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'pltvib', 'pop', 'rel', 'vib', 'vpot']],
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'dirs': [],
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}
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modextravars = {
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"SLURM_CPU_BIND" : "none",
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"RSH_COMMAND" : "ssh -x",
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}
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moduleclass = 'chem'
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